#------------------------------------------------------------------------------
#$Date: 2019-07-09 12:02:53 +0300 (Tue, 09 Jul 2019) $
#$Revision: 216893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552075.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_1552075
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 O5'
_chemical_formula_sum            'C36 H35 N O5'
_chemical_formula_weight         561.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.3870(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.50696(8)
_cell_length_b                   45.2923(3)
_cell_length_c                   13.97165(13)
_cell_measurement_reflns_used    43593
_cell_measurement_temperature    200
_cell_measurement_theta_max      78.10
_cell_measurement_theta_min      1.90
_cell_volume                     5771.70(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.38b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38b (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, 2017)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0286
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59841
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.064
_diffrn_reflns_theta_min         1.951
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384.00
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       0.00064(7)
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     791
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0510P)²+2.3593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10549
_reflns_number_total             10928
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            42004_2019_177_MOESM4_ESM.cif
_cod_data_source_block           SX17117R
_cod_database_code               1552075
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+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 0.77459(11) 0.44288(2) 0.30218(8) 0.0366(2) Uani 1 1 d . . . . .
O2 O 0.64446(10) 0.50623(2) 0.41896(7) 0.02884(19) Uani 1 1 d . . . . .
H2 H 0.678729 0.509383 0.480401 0.043 Uiso 1 1 calc R U . . .
O3 O 0.97938(10) 0.53877(2) 0.40943(7) 0.0348(2) Uani 1 1 d . . . . .
O4 O 0.86123(11) 0.52082(3) 0.08532(8) 0.0433(3) Uani 1 1 d . . . . .
O5 O 1.17542(10) 0.48362(2) 0.38428(7) 0.0336(2) Uani 1 1 d . . . . .
O6 O 0.43089(14) 0.33668(2) 0.65510(8) 0.0459(3) Uani 1 1 d . . . . .
O7 O 0.48718(12) 0.27376(2) 0.82845(8) 0.0423(2) Uani 1 1 d . . . . .
H7 H 0.568133 0.266963 0.862322 0.063 Uiso 1 1 calc R U . . .
O8 O 0.65934(12) 0.24162(2) 0.65841(9) 0.0463(3) Uani 1 1 d . . . . .
O9 O 0.25244(13) 0.25576(3) 0.41780(9) 0.0491(3) Uani 1 1 d . . . . .
O10 O 0.72083(12) 0.29733(2) 0.53460(8) 0.0460(3) Uani 1 1 d . . . . .
N1 N 0.77341(12) 0.55988(2) 0.30484(8) 0.0283(2) Uani 1 1 d . . . . .
N2 N 0.43580(15) 0.21977(3) 0.64189(10) 0.0406(3) Uani 1 1 d . . . . .
C1 C 0.67860(14) 0.46038(3) 0.34389(9) 0.0269(3) Uani 1 1 d . . . . .
H1 H 0.586658 0.464401 0.289490 0.032 Uiso 1 1 calc R U . . .
C2 C 0.86955(15) 0.45824(3) 0.26449(10) 0.0292(3) Uani 1 1 d . . . . .
C3 C 0.97730(16) 0.44123(3) 0.22631(11) 0.0345(3) Uani 1 1 d . . . . .
H3A H 0.928551 0.425309 0.180307 0.041 Uiso 1 1 calc R U . . .
H3B H 1.055531 0.432583 0.281658 0.041 Uiso 1 1 calc R U . . .
C4 C 1.03839(14) 0.46532(3) 0.17118(9) 0.0270(3) Uani 1 1 d . . . . .
H4 H 0.972112 0.466109 0.101498 0.032 Uiso 1 1 calc R U . . .
C5 C 1.01439(13) 0.49522(3) 0.22424(9) 0.0244(2) Uani 1 1 d . . . . .
C6 C 0.88298(13) 0.48735(3) 0.26011(9) 0.0244(2) Uani 1 1 d . . . . .
C7 C 0.78720(13) 0.50788(3) 0.29896(9) 0.0237(2) Uani 1 1 d . . . . .
C8 C 0.74782(13) 0.49029(3) 0.38396(9) 0.0240(2) Uani 1 1 d . . . . .
H8 H 0.838478 0.486920 0.440104 0.029 Uiso 1 1 calc R U . . .
C9 C 0.63902(14) 0.44172(3) 0.42185(9) 0.0262(3) Uani 1 1 d . . . . .
C10 C 0.50052(15) 0.44450(3) 0.43597(10) 0.0321(3) Uani 1 1 d . . . . .
H10 H 0.431920 0.457945 0.395994 0.038 Uiso 1 1 calc R U . . .
C11 C 0.46153(16) 0.42784(3) 0.50786(11) 0.0377(3) Uani 1 1 d . . . . .
H11 H 0.367062 0.430062 0.517435 0.045 Uiso 1 1 calc R U . . .
C12 C 0.56044(17) 0.40795(3) 0.56563(11) 0.0370(3) Uani 1 1 d . . . . .
H12 H 0.533626 0.396329 0.614303 0.044 Uiso 1 1 calc R U . . .
C13 C 0.69832(16) 0.40511(3) 0.55215(10) 0.0352(3) Uani 1 1 d . . . . .
H13 H 0.766295 0.391497 0.591800 0.042 Uiso 1 1 calc R U . . .
C14 C 0.73820(15) 0.42199(3) 0.48112(10) 0.0303(3) Uani 1 1 d . . . . .
H14 H 0.833642 0.420048 0.472945 0.036 Uiso 1 1 calc R U . . .
C15 C 1.19263(14) 0.45976(3) 0.16311(10) 0.0305(3) Uani 1 1 d . . . . .
H15A H 1.261347 0.458720 0.231045 0.037 Uiso 1 1 calc R U . . .
H15B H 1.222556 0.476614 0.128188 0.037 Uiso 1 1 calc R U . . .
C16 C 1.20459(16) 0.43135(3) 0.10734(11) 0.0343(3) Uani 1 1 d . . . . .
H16A H 1.191006 0.414229 0.147880 0.041 Uiso 1 1 calc R U . . .
H16B H 1.125199 0.430889 0.043808 0.041 Uiso 1 1 calc R U . . .
C17 C 1.35120(18) 0.42860(4) 0.08525(14) 0.0484(4) Uani 1 1 d . . . . .
H17A H 1.429958 0.428219 0.148068 0.073 Uiso 1 1 calc R U . . .
H17B H 1.365184 0.445503 0.045120 0.073 Uiso 1 1 calc R U . . .
H17C H 1.353263 0.410291 0.048285 0.073 Uiso 1 1 calc R U . . .
C18 C 0.98126(14) 0.51962(3) 0.14520(9) 0.0271(3) Uani 1 1 d . . . . .
C19 C 1.10103(15) 0.54077(3) 0.14195(10) 0.0340(3) Uani 1 1 d . . . . .
H19A H 1.057674 0.558166 0.101404 0.041 Uiso 1 1 calc R U . . .
H19B H 1.168593 0.531094 0.109182 0.041 Uiso 1 1 calc R U . . .
C20 C 1.18725(16) 0.55096(3) 0.24556(11) 0.0357(3) Uani 1 1 d . . . . .
H20A H 1.264350 0.565020 0.240137 0.043 Uiso 1 1 calc R U . . .
H20B H 1.120859 0.561310 0.277715 0.043 Uiso 1 1 calc R U . . .
C21 C 1.25744(15) 0.52480(3) 0.30929(11) 0.0349(3) Uani 1 1 d . . . . .
H21A H 1.334951 0.516581 0.282318 0.042 Uiso 1 1 calc R U . . .
H21B H 1.305085 0.531844 0.377860 0.042 Uiso 1 1 calc R U . . .
C22 C 1.15169(13) 0.50054(3) 0.31411(9) 0.0266(3) Uani 1 1 d . . . . .
C23 C 0.86237(13) 0.53657(3) 0.34576(9) 0.0255(2) Uani 1 1 d . . . . .
C24 C 0.64884(13) 0.55031(3) 0.22990(9) 0.0266(3) Uani 1 1 d . . . . .
C25 C 0.54053(15) 0.56736(3) 0.16810(11) 0.0329(3) Uani 1 1 d . . . . .
H25 H 0.538565 0.588189 0.175594 0.040 Uiso 1 1 calc R U . . .
C26 C 0.43390(15) 0.55269(3) 0.09406(10) 0.0345(3) Uani 1 1 d . . . . .
H26 H 0.357171 0.563755 0.050561 0.041 Uiso 1 1 calc R U . . .
C27 C 0.43748(14) 0.52238(3) 0.08262(10) 0.0320(3) Uani 1 1 d . . . . .
H27 H 0.364037 0.512911 0.031333 0.038 Uiso 1 1 calc R U . . .
C28 C 0.54879(14) 0.50563(3) 0.14625(9) 0.0277(3) Uani 1 1 d . . . . .
H28 H 0.552201 0.484842 0.138052 0.033 Uiso 1 1 calc R U . . .
C29 C 0.65356(13) 0.51966(3) 0.22107(9) 0.0243(2) Uani 1 1 d . . . . .
C30 C 0.80249(16) 0.59011(3) 0.33934(11) 0.0334(3) Uani 1 1 d . . . . .
H30A H 0.871352 0.589754 0.407322 0.040 Uiso 1 1 calc R U . . .
H30B H 0.709629 0.598961 0.344405 0.040 Uiso 1 1 calc R U . . .
C31 C 0.86599(14) 0.60999(3) 0.27455(11) 0.0313(3) Uani 1 1 d . . . . .
C32 C 0.86671(16) 0.60273(3) 0.17838(12) 0.0379(3) Uani 1 1 d . . . . .
H32 H 0.828263 0.584270 0.150674 0.046 Uiso 1 1 calc R U . . .
C33 C 0.92338(19) 0.62231(4) 0.12223(13) 0.0481(4) Uani 1 1 d . . . . .
H33 H 0.921846 0.617300 0.055917 0.058 Uiso 1 1 calc R U . . .
C34 C 0.9819(2) 0.64901(4) 0.16214(15) 0.0529(4) Uani 1 1 d . . . . .
H34 H 1.021636 0.662213 0.123724 0.063 Uiso 1 1 calc R U . . .
C35 C 0.9826(2) 0.65640(3) 0.25785(15) 0.0515(4) Uani 1 1 d . . . . .
H35 H 1.023344 0.674674 0.285817 0.062 Uiso 1 1 calc R U . . .
C36 C 0.92354(17) 0.63714(3) 0.31333(13) 0.0409(3) Uani 1 1 d . . . . .
H36 H 0.922367 0.642554 0.378793 0.049 Uiso 1 1 calc R U . . .
C37 C 0.43160(16) 0.31933(3) 0.74216(10) 0.0339(3) Uani 1 1 d . . . . .
H37 H 0.327506 0.315826 0.741563 0.041 Uiso 1 1 calc R U . . .
C38 C 0.43593(17) 0.32116(3) 0.57237(11) 0.0366(3) Uani 1 1 d . . . . .
C39 C 0.4415(2) 0.33797(3) 0.48204(11) 0.0448(4) Uani 1 1 d . . . . .
H39A H 0.538215 0.347480 0.491527 0.054 Uiso 1 1 calc R U . . .
H39B H 0.363909 0.353244 0.464702 0.054 Uiso 1 1 calc R U . . .
C40 C 0.41500(19) 0.31373(3) 0.40186(10) 0.0435(4) Uani 1 1 d D U . . .
H40A H 0.308345 0.312316 0.365435 0.052 Uiso 0.507(6) 1 calc R U P A 1
H40B H 0.305889 0.311564 0.380443 0.052 Uiso 0.493(6) 1 calc R U P A 2
C41 C 0.46963(15) 0.28426(3) 0.46440(10) 0.0324(3) Uani 1 1 d . . . . .
C42 C 0.44241(15) 0.29214(3) 0.56291(10) 0.0314(3) Uani 1 1 d . . . . .
C43 C 0.43813(15) 0.27167(3) 0.64706(10) 0.0312(3) Uani 1 1 d . . . . .
C44 C 0.50650(15) 0.28909(3) 0.74451(10) 0.0327(3) Uani 1 1 d . . . . .
H44 H 0.613561 0.292047 0.752962 0.039 Uiso 1 1 calc R U . . .
C45 C 0.50317(16) 0.33789(3) 0.83199(11) 0.0386(3) Uani 1 1 d . . . . .
C46 C 0.63344(19) 0.35245(4) 0.84130(15) 0.0548(4) Uani 1 1 d . . . . .
H46 H 0.680692 0.351061 0.789941 0.066 Uiso 1 1 calc R U . . .
C47 C 0.6967(2) 0.36948(4) 0.92759(17) 0.0655(5) Uani 1 1 d . . . . .
H47 H 0.786593 0.379600 0.934528 0.079 Uiso 1 1 calc R U . . .
C48 C 0.6276(3) 0.37125(4) 1.00090(15) 0.0644(6) Uani 1 1 d . . . . .
H48 H 0.670354 0.382683 1.058802 0.077 Uiso 1 1 calc R U . . .
C49 C 0.4990(3) 0.35702(4) 0.99279(14) 0.0614(5) Uani 1 1 d . . . . .
H49 H 0.452152 0.358565 1.044309 0.074 Uiso 1 1 calc R U . . .
C50 C 0.4373(2) 0.34031(4) 0.90901(12) 0.0506(4) Uani 1 1 d . . . . .
H50 H 0.347769 0.330217 0.903643 0.061 Uiso 1 1 calc R U . . .
C51A C 0.5044(5) 0.32106(11) 0.3296(3) 0.0509(13) Uani 0.507(6) 1 d D U P A 1
H51A H 0.609436 0.321639 0.367531 0.061 Uiso 0.507(6) 1 calc R U P A 1
H51B H 0.491531 0.304872 0.280238 0.061 Uiso 0.507(6) 1 calc R U P A 1
C52A C 0.4651(5) 0.35017(8) 0.2733(3) 0.0557(12) Uani 0.507(6) 1 d D U P A 1
H52A H 0.478861 0.366451 0.322315 0.067 Uiso 0.507(6) 1 calc R U P A 1
H52B H 0.533793 0.353494 0.232683 0.067 Uiso 0.507(6) 1 calc R U P A 1
C53A C 0.3097(5) 0.35136(12) 0.2055(5) 0.0840(18) Uani 0.507(6) 1 d D U P A 1
H53A H 0.296237 0.335952 0.154458 0.126 Uiso 0.507(6) 1 calc R U P A 1
H53B H 0.291571 0.370748 0.173216 0.126 Uiso 0.507(6) 1 calc R U P A 1
H53C H 0.240591 0.348151 0.244950 0.126 Uiso 0.507(6) 1 calc R U P A 1
C51B C 0.4525(7) 0.31840(12) 0.3040(3) 0.0561(15) Uani 0.493(6) 1 d D U P A 2
H51C H 0.421299 0.300916 0.260735 0.067 Uiso 0.493(6) 1 calc R U P A 2
H51D H 0.559958 0.320521 0.317602 0.067 Uiso 0.493(6) 1 calc R U P A 2
C52B C 0.3761(6) 0.34616(8) 0.2495(2) 0.0510(11) Uani 0.493(6) 1 d D U P A 2
H52C H 0.352881 0.343147 0.176515 0.061 Uiso 0.493(6) 1 calc R U P A 2
H52D H 0.282914 0.349458 0.266301 0.061 Uiso 0.493(6) 1 calc R U P A 2
C53B C 0.4729(6) 0.37276(11) 0.2789(3) 0.0755(16) Uani 0.493(6) 1 d D U P A 2
H53D H 0.494587 0.375907 0.351043 0.113 Uiso 0.493(6) 1 calc R U P A 2
H53E H 0.422699 0.390156 0.243520 0.113 Uiso 0.493(6) 1 calc R U P A 2
H53F H 0.564622 0.369577 0.261491 0.113 Uiso 0.493(6) 1 calc R U P A 2
C54 C 0.37699(17) 0.25804(3) 0.41260(11) 0.0373(3) Uani 1 1 d . . . . .
C55 C 0.4398(2) 0.23626(4) 0.35506(15) 0.0574(5) Uani 1 1 d . . . . .
H55A H 0.421883 0.243499 0.285800 0.069 Uiso 1 1 calc R U . . .
H55B H 0.387318 0.217252 0.352222 0.069 Uiso 1 1 calc R U . . .
C56 C 0.6026(2) 0.23085(4) 0.39872(14) 0.0517(4) Uani 1 1 d . . . . .
H56A H 0.637945 0.217553 0.354235 0.062 Uiso 1 1 calc R U . . .
H56B H 0.620526 0.221092 0.464481 0.062 Uiso 1 1 calc R U . . .
C57 C 0.68604(19) 0.25975(4) 0.41074(12) 0.0462(4) Uani 1 1 d . . . . .
H57A H 0.791906 0.255743 0.439808 0.055 Uiso 1 1 calc R U . . .
H57B H 0.672742 0.268742 0.344192 0.055 Uiso 1 1 calc R U . . .
C58 C 0.63613(16) 0.28133(3) 0.47653(11) 0.0361(3) Uani 1 1 d . . . . .
C59 C 0.52835(17) 0.24324(3) 0.64998(10) 0.0349(3) Uani 1 1 d . . . . .
C60 C 0.29112(17) 0.22889(3) 0.63431(11) 0.0388(3) Uani 1 1 d . . . . .
C61 C 0.1678(2) 0.21156(4) 0.61969(13) 0.0516(4) Uani 1 1 d . . . . .
H61 H 0.172877 0.190649 0.616339 0.062 Uiso 1 1 calc R U . . .
C62 C 0.0356(2) 0.22599(4) 0.61007(13) 0.0557(5) Uani 1 1 d . . . . .
H62 H -0.051569 0.214691 0.600055 0.067 Uiso 1 1 calc R U . . .
C63 C 0.02789(18) 0.25641(4) 0.61472(12) 0.0495(4) Uani 1 1 d . . . . .
H63 H -0.063480 0.265740 0.609476 0.059 Uiso 1 1 calc R U . . .
C64 C 0.15406(16) 0.27345(4) 0.62710(11) 0.0407(3) Uani 1 1 d . . . . .
H64 H 0.148689 0.294390 0.627986 0.049 Uiso 1 1 calc R U . . .
C65 C 0.28628(16) 0.25956(3) 0.63801(10) 0.0337(3) Uani 1 1 d . . . . .
C66 C 0.4844(2) 0.18921(3) 0.64991(13) 0.0515(4) Uani 1 1 d . . . . .
H66A H 0.589970 0.188536 0.653929 0.062 Uiso 1 1 calc R U . . .
H66B H 0.430184 0.178376 0.589154 0.062 Uiso 1 1 calc R U . . .
C67 C 0.46026(18) 0.17407(3) 0.74083(12) 0.0405(3) Uani 1 1 d . . . . .
C68 C 0.4207(2) 0.14452(3) 0.73605(13) 0.0512(4) Uani 1 1 d . . . . .
H68 H 0.412736 0.133720 0.676467 0.061 Uiso 1 1 calc R U . . .
C69 C 0.3929(2) 0.13062(4) 0.81646(14) 0.0572(5) Uani 1 1 d . . . . .
H69 H 0.365484 0.110386 0.811918 0.069 Uiso 1 1 calc R U . . .
C70 C 0.4048(2) 0.14599(4) 0.90350(14) 0.0521(4) Uani 1 1 d . . . . .
H70 H 0.384327 0.136469 0.958664 0.063 Uiso 1 1 calc R U . . .
C71 C 0.4466(2) 0.17527(4) 0.91015(13) 0.0484(4) Uani 1 1 d . . . . .
H71 H 0.456174 0.185874 0.970315 0.058 Uiso 1 1 calc R U . . .
C72 C 0.47456(18) 0.18921(3) 0.82916(12) 0.0442(4) Uani 1 1 d . . . . .
H72 H 0.503834 0.209335 0.834285 0.053 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
C2 O1 C1 116.00(10) . .
C8 O2 H2 109.5 . .
C38 O6 C37 116.08(10) . .
C44 O7 H7 109.5 . .
C23 N1 C24 111.27(10) . .
C23 N1 C30 123.35(11) . .
C24 N1 C30 125.30(11) . .
C59 N2 C60 111.75(12) . .
C59 N2 C66 123.52(14) . .
C60 N2 C66 124.48(13) . .
O1 C1 C9 107.31(10) . .
O1 C1 C8 111.97(10) . .
C9 C1 C8 113.48(10) . .
O1 C1 H1 108.0 . .
C9 C1 H1 108.0 . .
C8 C1 H1 108.0 . .
C6 C2 O1 127.56(11) . .
C6 C2 C3 114.25(11) . .
O1 C2 C3 118.14(11) . .
C2 C3 C4 101.92(10) . .
C2 C3 H3A 111.4 . .
C4 C3 H3A 111.4 . .
C2 C3 H3B 111.4 . .
C4 C3 H3B 111.4 . .
H3A C3 H3B 109.2 . .
C15 C4 C3 115.26(11) . .
C15 C4 C5 116.29(10) . .
C3 C4 C5 104.23(9) . .
C15 C4 H4 106.8 . .
C3 C4 H4 106.8 . .
C5 C4 H4 106.8 . .
C6 C5 C18 112.81(10) . .
C6 C5 C22 110.64(10) . .
C18 C5 C22 115.23(10) . .
C6 C5 C4 101.18(9) . .
C18 C5 C4 107.80(9) . .
C22 C5 C4 108.07(10) . .
C2 C6 C7 121.39(11) . .
C2 C6 C5 110.37(11) . .
C7 C6 C5 127.83(10) . .
C6 C7 C29 115.33(10) . .
C6 C7 C23 114.80(10) . .
C29 C7 C23 101.67(9) . .
C6 C7 C8 104.98(9) . .
C29 C7 C8 113.15(10) . .
C23 C7 C8 106.88(9) . .
O2 C8 C1 107.91(10) . .
O2 C8 C7 110.00(9) . .
C1 C8 C7 109.99(10) . .
O2 C8 H8 109.6 . .
C1 C8 H8 109.6 . .
C7 C8 H8 109.6 . .
C14 C9 C10 118.92(12) . .
C14 C9 C1 121.68(11) . .
C10 C9 C1 119.39(11) . .
C11 C10 C9 120.68(13) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 119.96(13) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 119.70(13) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 120.48(13) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C9 120.26(12) . .
C13 C14 H14 119.9 . .
C9 C14 H14 119.9 . .
C4 C15 C16 112.92(11) . .
C4 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
C4 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C17 C16 C15 112.27(12) . .
C17 C16 H16A 109.2 . .
C15 C16 H16A 109.2 . .
C17 C16 H16B 109.1 . .
C15 C16 H16B 109.1 . .
H16A C16 H16B 107.9 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O4 C18 C19 121.77(12) . .
O4 C18 C5 119.53(11) . .
C19 C18 C5 118.67(11) . .
C18 C19 C20 112.05(11) . .
C18 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
C18 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
C21 C20 C19 110.56(12) . .
C21 C20 H20A 109.5 . .
C19 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
C22 C21 C20 114.05(11) . .
C22 C21 H21A 108.7 . .
C20 C21 H21A 108.7 . .
C22 C21 H21B 108.7 . .
C20 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
O5 C22 C21 121.55(12) . .
O5 C22 C5 118.49(11) . .
C21 C22 C5 119.79(11) . .
O3 C23 N1 124.79(11) . .
O3 C23 C7 126.83(11) . .
N1 C23 C7 108.37(10) . .
C25 C24 C29 122.60(12) . .
C25 C24 N1 127.99(12) . .
C29 C24 N1 109.29(11) . .
C24 C25 C26 117.10(13) . .
C24 C25 H25 121.4 . .
C26 C25 H25 121.4 . .
C27 C26 C25 121.44(13) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 120.25(12) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 119.15(12) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C28 C29 C24 119.43(12) . .
C28 C29 C7 131.37(11) . .
C24 C29 C7 109.13(10) . .
N1 C30 C31 115.59(11) . .
N1 C30 H30A 108.4 . .
C31 C30 H30A 108.4 . .
N1 C30 H30B 108.4 . .
C31 C30 H30B 108.4 . .
H30A C30 H30B 107.4 . .
C32 C31 C36 118.58(13) . .
C32 C31 C30 123.32(12) . .
C36 C31 C30 118.08(13) . .
C31 C32 C33 120.32(14) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 120.48(16) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C35 C34 C33 119.72(15) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 119.90(15) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 120.99(15) . .
C35 C36 H36 119.5 . .
C31 C36 H36 119.5 . .
O6 C37 C45 106.97(11) . .
O6 C37 C44 113.17(11) . .
C45 C37 C44 112.43(11) . .
O6 C37 H37 108.0 . .
C45 C37 H37 108.0 . .
C44 C37 H37 108.0 . .
C42 C38 O6 127.53(13) . .
C42 C38 C39 114.18(13) . .
O6 C38 C39 118.23(12) . .
C38 C39 C40 102.42(11) . .
C38 C39 H39A 111.3 . .
C40 C39 H39A 111.3 . .
C38 C39 H39B 111.3 . .
C40 C39 H39B 111.3 . .
H39A C39 H39B 109.2 . .
C51B C40 C39 121.6(2) . .
C51A C40 C39 108.6(2) . .
C51B C40 C41 119.0(2) . .
C51A C40 C41 112.7(2) . .
C39 C40 C41 103.69(11) . .
C51A C40 H40A 110.5 . .
C39 C40 H40A 110.5 . .
C41 C40 H40A 110.5 . .
C51B C40 H40B 103.4 . .
C39 C40 H40B 103.4 . .
C41 C40 H40B 103.4 . .
C42 C41 C54 112.92(12) . .
C42 C41 C58 110.63(11) . .
C54 C41 C58 114.74(11) . .
C42 C41 C40 100.80(10) . .
C54 C41 C40 109.50(11) . .
C58 C41 C40 107.18(11) . .
C38 C42 C43 121.38(13) . .
C38 C42 C41 110.47(12) . .
C43 C42 C41 127.85(11) . .
C42 C43 C65 113.10(11) . .
C42 C43 C59 113.42(11) . .
C65 C43 C59 102.11(11) . .
C42 C43 C44 105.97(11) . .
C65 C43 C44 114.28(11) . .
C59 C43 C44 108.05(11) . .
O7 C44 C37 106.62(11) . .
O7 C44 C43 110.92(11) . .
C37 C44 C43 110.95(11) . .
O7 C44 H44 109.4 . .
C37 C44 H44 109.4 . .
C43 C44 H44 109.4 . .
C46 C45 C50 118.54(16) . .
C46 C45 C37 121.98(15) . .
C50 C45 C37 119.47(15) . .
C45 C46 C47 119.79(19) . .
C45 C46 H46 120.1 . .
C47 C46 H46 120.1 . .
C48 C47 C46 119.4(2) . .
C48 C47 H47 120.3 . .
C46 C47 H47 120.3 . .
C49 C48 C47 121.45(18) . .
C49 C48 H48 119.3 . .
C47 C48 H48 119.3 . .
C48 C49 C50 119.29(19) . .
C48 C49 H49 120.4 . .
C50 C49 H49 120.4 . .
C49 C50 C45 121.48(19) . .
C49 C50 H50 119.3 . .
C45 C50 H50 119.3 . .
C52A C51A C40 115.3(3) . .
C52A C51A H51A 108.5 . .
C40 C51A H51A 108.5 . .
C52A C51A H51B 108.5 . .
C40 C51A H51B 108.5 . .
H51A C51A H51B 107.5 . .
C53A C52A C51A 114.0(4) . .
C53A C52A H52A 108.7 . .
C51A C52A H52A 108.7 . .
C53A C52A H52B 108.7 . .
C51A C52A H52B 108.7 . .
H52A C52A H52B 107.6 . .
C52A C53A H53A 109.5 . .
C52A C53A H53B 109.5 . .
H53A C53A H53B 109.5 . .
C52A C53A H53C 109.5 . .
H53A C53A H53C 109.5 . .
H53B C53A H53C 109.5 . .
C40 C51B C52B 111.1(3) . .
C40 C51B H51C 109.4 . .
C52B C51B H51C 109.4 . .
C40 C51B H51D 109.4 . .
C52B C51B H51D 109.4 . .
H51C C51B H51D 108.0 . .
C53B C52B C51B 110.6(4) . .
C53B C52B H52C 109.5 . .
C51B C52B H52C 109.5 . .
C53B C52B H52D 109.5 . .
C51B C52B H52D 109.5 . .
H52C C52B H52D 108.1 . .
C52B C53B H53D 109.5 . .
C52B C53B H53E 109.5 . .
H53D C53B H53E 109.5 . .
C52B C53B H53F 109.5 . .
H53D C53B H53F 109.5 . .
H53E C53B H53F 109.5 . .
O9 C54 C55 121.33(14) . .
O9 C54 C41 118.62(13) . .
C55 C54 C41 120.03(14) . .
C54 C55 C56 114.00(14) . .
C54 C55 H55A 108.8 . .
C56 C55 H55A 108.8 . .
C54 C55 H55B 108.8 . .
C56 C55 H55B 108.8 . .
H55A C55 H55B 107.6 . .
C55 C56 C57 110.40(14) . .
C55 C56 H56A 109.6 . .
C57 C56 H56A 109.6 . .
C55 C56 H56B 109.6 . .
C57 C56 H56B 109.6 . .
H56A C56 H56B 108.1 . .
C58 C57 C56 112.49(14) . .
C58 C57 H57A 109.1 . .
C56 C57 H57A 109.1 . .
C58 C57 H57B 109.1 . .
C56 C57 H57B 109.1 . .
H57A C57 H57B 107.8 . .
O10 C58 C57 122.21(14) . .
O10 C58 C41 119.23(13) . .
C57 C58 C41 118.46(13) . .
O8 C59 N2 125.34(13) . .
O8 C59 C43 126.74(13) . .
N2 C59 C43 107.92(12) . .
C61 C60 C65 122.59(15) . .
C61 C60 N2 127.98(15) . .
C65 C60 N2 109.33(13) . .
C60 C61 C62 117.08(16) . .
C60 C61 H61 121.5 . .
C62 C61 H61 121.5 . .
C63 C62 C61 121.53(16) . .
C63 C62 H62 119.2 . .
C61 C62 H62 119.2 . .
C62 C63 C64 120.14(16) . .
C62 C63 H63 119.9 . .
C64 C63 H63 119.9 . .
C65 C64 C63 119.18(15) . .
C65 C64 H64 120.4 . .
C63 C64 H64 120.4 . .
C64 C65 C60 119.44(14) . .
C64 C65 C43 131.52(13) . .
C60 C65 C43 108.89(12) . .
N2 C66 C67 112.04(13) . .
N2 C66 H66A 109.2 . .
C67 C66 H66A 109.2 . .
N2 C66 H66B 109.2 . .
C67 C66 H66B 109.2 . .
H66A C66 H66B 107.9 . .
C72 C67 C68 118.55(15) . .
C72 C67 C66 121.52(13) . .
C68 C67 C66 119.92(14) . .
C69 C68 C67 120.92(16) . .
C69 C68 H68 119.5 . .
C67 C68 H68 119.5 . .
C68 C69 C70 120.15(15) . .
C68 C69 H69 119.9 . .
C70 C69 H69 119.9 . .
C69 C70 C71 119.69(16) . .
C69 C70 H70 120.2 . .
C71 C70 H70 120.2 . .
C70 C71 C72 120.05(16) . .
C70 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
C67 C72 C71 120.62(14) . .
C67 C72 H72 119.7 . .
C71 C72 H72 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.3582(15) .
O1 C1 1.4495(15) .
O2 C8 1.4132(14) .
O2 H2 0.8400 .
O3 C23 1.2166(16) .
O4 C18 1.2109(16) .
O5 C22 1.2144(16) .
O6 C38 1.3651(17) .
O6 C37 1.4464(17) .
O7 C44 1.4188(17) .
O7 H7 0.8400 .
O8 C59 1.2195(18) .
O9 C54 1.2111(19) .
O10 C58 1.2097(18) .
N1 C23 1.3724(16) .
N1 C24 1.4097(17) .
N1 C30 1.4523(16) .
N2 C59 1.3641(19) .
N2 C60 1.411(2) .
N2 C66 1.4533(18) .
C1 C9 1.5077(17) .
C1 C8 1.5406(17) .
C1 H1 1.0000 .
C2 C6 1.3278(18) .
C2 C3 1.4951(18) .
C3 C4 1.5405(18) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C15 1.5229(17) .
C4 C5 1.5912(16) .
C4 H4 1.0000 .
C5 C6 1.5141(16) .
C5 C18 1.5309(17) .
C5 C22 1.5536(17) .
C6 C7 1.5056(16) .
C7 C29 1.5177(17) .
C7 C23 1.5374(16) .
C7 C8 1.5608(16) .
C8 H8 1.0000 .
C9 C14 1.3904(18) .
C9 C10 1.3911(18) .
C10 C11 1.388(2) .
C10 H10 0.9500 .
C11 C12 1.385(2) .
C11 H11 0.9500 .
C12 C13 1.382(2) .
C12 H12 0.9500 .
C13 C14 1.3876(19) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.5250(18) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.515(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.4983(18) .
C19 C20 1.520(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.519(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.5036(19) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C24 C25 1.3786(18) .
C24 C29 1.3953(17) .
C25 C26 1.396(2) .
C25 H25 0.9500 .
C26 C27 1.384(2) .
C26 H26 0.9500 .
C27 C28 1.3982(19) .
C27 H27 0.9500 .
C28 C29 1.3789(18) .
C28 H28 0.9500 .
C30 C31 1.5175(19) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.385(2) .
C31 C36 1.3921(19) .
C32 C33 1.390(2) .
C32 H32 0.9500 .
C33 C34 1.381(2) .
C33 H33 0.9500 .
C34 C35 1.377(3) .
C34 H34 0.9500 .
C35 C36 1.386(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C45 1.504(2) .
C37 C44 1.5398(18) .
C37 H37 1.0000 .
C38 C42 1.3242(19) .
C38 C39 1.487(2) .
C39 C40 1.538(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C51B 1.5212(19) .
C40 C51A 1.5288(19) .
C40 C41 1.5999(18) .
C40 H40A 1.0000 .
C40 H40B 1.0000 .
C41 C42 1.5131(19) .
C41 C54 1.5329(19) .
C41 C58 1.549(2) .
C42 C43 1.5070(18) .
C43 C65 1.5158(19) .
C43 C59 1.5412(18) .
C43 C44 1.5491(19) .
C44 H44 1.0000 .
C45 C46 1.376(2) .
C45 C50 1.394(2) .
C46 C47 1.415(3) .
C46 H46 0.9500 .
C47 C48 1.367(3) .
C47 H47 0.9500 .
C48 C49 1.358(3) .
C48 H48 0.9500 .
C49 C50 1.378(3) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51A C52A 1.527(5) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C52A C53A 1.514(6) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C53A H53A 0.9800 .
C53A H53B 0.9800 .
C53A H53C 0.9800 .
C51B C52B 1.541(6) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B C53B 1.501(5) .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C53B H53D 0.9800 .
C53B H53E 0.9800 .
C53B H53F 0.9800 .
C54 C55 1.499(2) .
C55 C56 1.515(3) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.515(2) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.507(2) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C60 C61 1.378(2) .
C60 C65 1.391(2) .
C61 C62 1.389(3) .
C61 H61 0.9500 .
C62 C63 1.382(3) .
C62 H62 0.9500 .
C63 C64 1.395(2) .
C63 H63 0.9500 .
C64 C65 1.375(2) .
C64 H64 0.9500 .
C66 C67 1.517(2) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C72 1.384(2) .
C67 C68 1.387(2) .
C68 C69 1.377(2) .
C68 H68 0.9500 .
C69 C70 1.378(3) .
C69 H69 0.9500 .
C70 C71 1.380(2) .
C70 H70 0.9500 .
C71 C72 1.386(2) .
C71 H71 0.9500 .
C72 H72 0.9500 .
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 O5 . . 3_766 2.8363(12) 0.840 2.029 160.9 no
O7 H7 O9 . . 4_666 2.8159(15) 0.840 1.991 167.1 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
C2 O1 C1 C9 -153.13(11) . . . .
C2 O1 C1 C8 -27.98(15) . . . .
C1 O1 C2 C6 -1.1(2) . . . .
C1 O1 C2 C3 176.28(12) . . . .
C6 C2 C3 C4 -13.97(16) . . . .
O1 C2 C3 C4 168.30(12) . . . .
C2 C3 C4 C15 153.85(11) . . . .
C2 C3 C4 C5 25.18(13) . . . .
C15 C4 C5 C6 -155.64(11) . . . .
C3 C4 C5 C6 -27.60(12) . . . .
C15 C4 C5 C18 85.77(13) . . . .
C3 C4 C5 C18 -146.19(11) . . . .
C15 C4 C5 C22 -39.38(14) . . . .
C3 C4 C5 C22 88.67(12) . . . .
O1 C2 C6 C7 -0.2(2) . . . .
C3 C2 C6 C7 -177.68(11) . . . .
O1 C2 C6 C5 172.99(13) . . . .
C3 C2 C6 C5 -4.48(16) . . . .
C18 C5 C6 C2 135.11(12) . . . .
C22 C5 C6 C2 -94.16(13) . . . .
C4 C5 C6 C2 20.19(13) . . . .
C18 C5 C6 C7 -52.25(16) . . . .
C22 C5 C6 C7 78.48(15) . . . .
C4 C5 C6 C7 -167.16(11) . . . .
C2 C6 C7 C29 -96.52(14) . . . .
C5 C6 C7 C29 91.57(14) . . . .
C2 C6 C7 C23 145.75(12) . . . .
C5 C6 C7 C23 -26.17(17) . . . .
C2 C6 C7 C8 28.71(15) . . . .
C5 C6 C7 C8 -143.21(12) . . . .
O1 C1 C8 O2 177.52(10) . . . .
C9 C1 C8 O2 -60.81(13) . . . .
O1 C1 C8 C7 57.52(13) . . . .
C9 C1 C8 C7 179.19(10) . . . .
C6 C7 C8 O2 -173.59(9) . . . .
C29 C7 C8 O2 -47.01(13) . . . .
C23 C7 C8 O2 64.07(12) . . . .
C6 C7 C8 C1 -54.86(12) . . . .
C29 C7 C8 C1 71.72(12) . . . .
C23 C7 C8 C1 -177.20(9) . . . .
O1 C1 C9 C14 34.88(16) . . . .
C8 C1 C9 C14 -89.36(14) . . . .
O1 C1 C9 C10 -145.92(12) . . . .
C8 C1 C9 C10 89.84(14) . . . .
C14 C9 C10 C11 -0.1(2) . . . .
C1 C9 C10 C11 -179.34(12) . . . .
C9 C10 C11 C12 -0.7(2) . . . .
C10 C11 C12 C13 0.8(2) . . . .
C11 C12 C13 C14 -0.1(2) . . . .
C12 C13 C14 C9 -0.8(2) . . . .
C10 C9 C14 C13 0.86(19) . . . .
C1 C9 C14 C13 -179.94(12) . . . .
C3 C4 C15 C16 60.11(15) . . . .
C5 C4 C15 C16 -177.46(11) . . . .
C4 C15 C16 C17 170.73(13) . . . .
C6 C5 C18 O4 -35.05(16) . . . .
C22 C5 C18 O4 -163.43(12) . . . .
C4 C5 C18 O4 75.80(14) . . . .
C6 C5 C18 C19 147.17(11) . . . .
C22 C5 C18 C19 18.79(16) . . . .
C4 C5 C18 C19 -101.97(13) . . . .
O4 C18 C19 C20 139.19(14) . . . .
C5 C18 C19 C20 -43.09(16) . . . .
C18 C19 C20 C21 59.82(15) . . . .
C19 C20 C21 C22 -53.38(16) . . . .
C20 C21 C22 O5 -154.65(12) . . . .
C20 C21 C22 C5 30.11(17) . . . .
C6 C5 C22 O5 43.02(15) . . . .
C18 C5 C22 O5 172.47(11) . . . .
C4 C5 C22 O5 -66.92(14) . . . .
C6 C5 C22 C21 -141.59(11) . . . .
C18 C5 C22 C21 -12.14(16) . . . .
C4 C5 C22 C21 108.47(12) . . . .
C24 N1 C23 O3 177.32(12) . . . .
C30 N1 C23 O3 -5.7(2) . . . .
C24 N1 C23 C7 -3.78(13) . . . .
C30 N1 C23 C7 173.21(11) . . . .
C6 C7 C23 O3 -50.86(17) . . . .
C29 C7 C23 O3 -176.08(12) . . . .
C8 C7 C23 O3 65.10(15) . . . .
C6 C7 C23 N1 130.27(11) . . . .
C29 C7 C23 N1 5.05(12) . . . .
C8 C7 C23 N1 -113.78(11) . . . .
C23 N1 C24 C25 -175.41(12) . . . .
C30 N1 C24 C25 7.7(2) . . . .
C23 N1 C24 C29 0.68(14) . . . .
C30 N1 C24 C29 -176.24(11) . . . .
C29 C24 C25 C26 -0.58(19) . . . .
N1 C24 C25 C26 175.04(12) . . . .
C24 C25 C26 C27 -0.6(2) . . . .
C25 C26 C27 C28 0.5(2) . . . .
C26 C27 C28 C29 0.77(18) . . . .
C27 C28 C29 C24 -1.86(17) . . . .
C27 C28 C29 C7 -178.46(12) . . . .
C25 C24 C29 C28 1.81(18) . . . .
N1 C24 C29 C28 -174.53(11) . . . .
C25 C24 C29 C7 179.11(11) . . . .
N1 C24 C29 C7 2.77(13) . . . .
C6 C7 C29 C28 47.32(17) . . . .
C23 C7 C29 C28 172.20(12) . . . .
C8 C7 C29 C28 -73.56(16) . . . .
C6 C7 C29 C24 -129.54(11) . . . .
C23 C7 C29 C24 -4.67(12) . . . .
C8 C7 C29 C24 109.58(11) . . . .
C23 N1 C30 C31 102.67(14) . . . .
C24 N1 C30 C31 -80.77(16) . . . .
N1 C30 C31 C32 14.2(2) . . . .
N1 C30 C31 C36 -167.21(12) . . . .
C36 C31 C32 C33 -0.2(2) . . . .
C30 C31 C32 C33 178.37(14) . . . .
C31 C32 C33 C34 1.1(3) . . . .
C32 C33 C34 C35 -0.8(3) . . . .
C33 C34 C35 C36 -0.5(3) . . . .
C34 C35 C36 C31 1.4(3) . . . .
C32 C31 C36 C35 -1.0(2) . . . .
C30 C31 C36 C35 -179.68(14) . . . .
C38 O6 C37 C45 150.83(13) . . . .
C38 O6 C37 C44 26.45(18) . . . .
C37 O6 C38 C42 -0.5(2) . . . .
C37 O6 C38 C39 -177.59(14) . . . .
C42 C38 C39 C40 13.38(19) . . . .
O6 C38 C39 C40 -169.16(14) . . . .
C38 C39 C40 C51B -162.6(3) . . . .
C38 C39 C40 C51A -145.5(2) . . . .
C38 C39 C40 C41 -25.33(16) . . . .
C51B C40 C41 C42 166.9(3) . . . .
C51A C40 C41 C42 145.5(3) . . . .
C39 C40 C41 C42 28.26(15) . . . .
C51B C40 C41 C54 -73.9(3) . . . .
C51A C40 C41 C54 -95.3(3) . . . .
C39 C40 C41 C54 147.47(13) . . . .
C51B C40 C41 C58 51.2(3) . . . .
C51A C40 C41 C58 29.8(3) . . . .
C39 C40 C41 C58 -87.49(14) . . . .
O6 C38 C42 C43 2.8(2) . . . .
C39 C38 C42 C43 -179.98(13) . . . .
O6 C38 C42 C41 -171.34(14) . . . .
C39 C38 C42 C41 5.84(19) . . . .
C54 C41 C42 C38 -138.18(13) . . . .
C58 C41 C42 C38 91.68(14) . . . .
C40 C41 C42 C38 -21.47(16) . . . .
C54 C41 C42 C43 48.11(18) . . . .
C58 C41 C42 C43 -82.02(17) . . . .
C40 C41 C42 C43 164.82(13) . . . .
C38 C42 C43 C65 96.81(16) . . . .
C41 C42 C43 C65 -90.10(16) . . . .
C38 C42 C43 C59 -147.52(14) . . . .
C41 C42 C43 C59 25.57(19) . . . .
C38 C42 C43 C44 -29.14(18) . . . .
C41 C42 C43 C44 143.95(13) . . . .
O6 C37 C44 O7 -174.91(11) . . . .
C45 C37 C44 O7 63.75(15) . . . .
O6 C37 C44 C43 -54.02(15) . . . .
C45 C37 C44 C43 -175.36(12) . . . .
C42 C43 C44 O7 170.67(11) . . . .
C65 C43 C44 O7 45.45(15) . . . .
C59 C43 C44 O7 -67.45(14) . . . .
C42 C43 C44 C37 52.36(14) . . . .
C65 C43 C44 C37 -72.87(14) . . . .
C59 C43 C44 C37 174.24(11) . . . .
O6 C37 C45 C46 -47.83(18) . . . .
C44 C37 C45 C46 77.00(18) . . . .
O6 C37 C45 C50 132.86(14) . . . .
C44 C37 C45 C50 -102.31(16) . . . .
C50 C45 C46 C47 -0.3(3) . . . .
C37 C45 C46 C47 -179.60(15) . . . .
C45 C46 C47 C48 0.1(3) . . . .
C46 C47 C48 C49 -0.1(3) . . . .
C47 C48 C49 C50 0.3(3) . . . .
C48 C49 C50 C45 -0.6(3) . . . .
C46 C45 C50 C49 0.5(2) . . . .
C37 C45 C50 C49 179.88(15) . . . .
C39 C40 C51A C52A -61.3(4) . . . .
C41 C40 C51A C52A -175.6(3) . . . .
C40 C51A C52A C53A -62.7(5) . . . .
C39 C40 C51B C52B -55.2(5) . . . .
C41 C40 C51B C52B 173.7(3) . . . .
C40 C51B C52B C53B 91.3(5) . . . .
C42 C41 C54 O9 37.43(18) . . . .
C58 C41 C54 O9 165.45(13) . . . .
C40 C41 C54 O9 -74.00(17) . . . .
C42 C41 C54 C55 -143.91(15) . . . .
C58 C41 C54 C55 -15.89(19) . . . .
C40 C41 C54 C55 104.65(16) . . . .
O9 C54 C55 C56 -147.17(17) . . . .
C41 C54 C55 C56 34.2(2) . . . .
C54 C55 C56 C57 -54.7(2) . . . .
C55 C56 C57 C58 58.4(2) . . . .
C56 C57 C58 O10 142.09(15) . . . .
C56 C57 C58 C41 -41.60(19) . . . .
C42 C41 C58 O10 -34.75(17) . . . .
C54 C41 C58 O10 -163.91(13) . . . .
C40 C41 C58 O10 74.28(16) . . . .
C42 C41 C58 C57 148.83(13) . . . .
C54 C41 C58 C57 19.66(18) . . . .
C40 C41 C58 C57 -102.15(14) . . . .
C60 N2 C59 O8 179.35(14) . . . .
C66 N2 C59 O8 4.9(2) . . . .
C60 N2 C59 C43 -0.38(16) . . . .
C66 N2 C59 C43 -174.86(13) . . . .
C42 C43 C59 O8 59.15(19) . . . .
C65 C43 C59 O8 -178.84(14) . . . .
C44 C43 C59 O8 -58.02(18) . . . .
C42 C43 C59 N2 -121.13(13) . . . .
C65 C43 C59 N2 0.88(14) . . . .
C44 C43 C59 N2 121.70(12) . . . .
C59 N2 C60 C61 176.11(16) . . . .
C66 N2 C60 C61 -9.5(3) . . . .
C59 N2 C60 C65 -0.35(17) . . . .
C66 N2 C60 C65 174.07(14) . . . .
C65 C60 C61 C62 -1.0(2) . . . .
N2 C60 C61 C62 -177.03(15) . . . .
C60 C61 C62 C63 0.1(3) . . . .
C61 C62 C63 C64 1.5(3) . . . .
C62 C63 C64 C65 -2.2(2) . . . .
C63 C64 C65 C60 1.4(2) . . . .
C63 C64 C65 C43 176.30(14) . . . .
C61 C60 C65 C64 0.2(2) . . . .
N2 C60 C65 C64 176.92(13) . . . .
C61 C60 C65 C43 -175.75(14) . . . .
N2 C60 C65 C43 0.94(16) . . . .
C42 C43 C65 C64 -54.2(2) . . . .
C59 C43 C65 C64 -176.42(15) . . . .
C44 C43 C65 C64 67.19(19) . . . .
C42 C43 C65 C60 121.14(13) . . . .
C59 C43 C65 C60 -1.10(14) . . . .
C44 C43 C65 C60 -117.49(13) . . . .
C59 N2 C66 C67 114.63(17) . . . .
C60 N2 C66 C67 -59.2(2) . . . .
N2 C66 C67 C72 -34.7(2) . . . .
N2 C66 C67 C68 144.30(17) . . . .
C72 C67 C68 C69 1.5(3) . . . .
C66 C67 C68 C69 -177.55(18) . . . .
C67 C68 C69 C70 -0.3(3) . . . .
C68 C69 C70 C71 -0.9(3) . . . .
C69 C70 C71 C72 0.8(3) . . . .
C68 C67 C72 C71 -1.5(3) . . . .
C66 C67 C72 C71 177.51(16) . . . .
C70 C71 C72 C67 0.4(3) . . . .
