#------------------------------------------------------------------------------
#$Date: 2020-07-04 04:50:40 +0300 (Sat, 04 Jul 2020) $
#$Revision: 253727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558318.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_1558318
loop_
_publ_author_name
'Stakanovs, Georgijs'
'Mishnev, Anatoly'
'Rasina, Dace'
'Jirgensons, Aigars'
_publ_section_title
;
 A Concise Bioinspired Semisynthesis of Rumphellaones A-C and Their C-8
 Epimers from β-Caryophyllene.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              2004
_journal_page_last               2009
_journal_paper_doi               10.1021/acs.jnatprod.0c00403
_journal_volume                  83
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C22 H27 N O7'
_chemical_formula_sum            'C22 H27 N O7'
_chemical_formula_weight         417.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 102.7500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7540(2)
_cell_length_b                   9.07510(10)
_cell_length_c                   26.1928(3)
_cell_measurement_reflns_used    30997
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      75.8960
_cell_measurement_theta_min      3.2510
_cell_volume                     4347.95(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42816
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.149
_diffrn_reflns_theta_min         2.642
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 4207 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         14036
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1007P)²+2.7967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.500
_reflns_Friedel_fraction_full    0.610
_reflns_Friedel_fraction_max     0.537
_reflns_number_gt                13218
_reflns_number_total             14036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c00403_si_003.cif
_cod_data_source_block           gs_392c
_cod_depositor_comments
'Adding full bibliography for 1558318--1558319.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1558318
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
C1A C -0.0225(2) 0.9542(6) 0.80716(16) 0.0487(11) Uani 1 1 d . . . . .
C2A C -0.0473(3) 1.0691(7) 0.76418(18) 0.0561(12) Uani 1 1 d . . . . .
H2KA H -0.013514 1.151336 0.768512 0.067 Uiso 1 1 calc R U . . .
H2KB H -0.050441 1.026020 0.729866 0.067 Uiso 1 1 calc R U . . .
C3A C -0.1211(3) 1.1185(7) 0.7704(2) 0.0609(13) Uani 1 1 d . . . . .
H2BA H -0.121474 1.224153 0.775820 0.073 Uiso 1 1 calc R U . . .
H2BB H -0.158091 1.094355 0.739334 0.073 Uiso 1 1 calc R U . . .
C4A C -0.1356(2) 1.0397(5) 0.81652(17) 0.0436(9) Uani 1 1 d . . . . .
O5A O -0.07861(15) 0.9545(4) 0.83807(11) 0.0462(7) Uani 1 1 d . . . . .
C6A C 0.0505(2) 0.9936(7) 0.84312(17) 0.0536(12) Uani 1 1 d . . . . .
H24 H 0.087936 0.997830 0.822348 0.064 Uiso 1 1 calc R U . . .
C7A C 0.0551(3) 1.1352(7) 0.8763(2) 0.0611(13) Uani 1 1 d . . . . .
H2PA H 0.008925 1.164183 0.884222 0.073 Uiso 1 1 calc R U . . .
H2PB H 0.077906 1.217443 0.862433 0.073 Uiso 1 1 calc R U . . .
C8A C 0.1066(2) 1.0530(7) 0.92142(18) 0.0579(13) Uani 1 1 d . . . . .
C9A C 0.0809(3) 0.9041(7) 0.89395(18) 0.0605(14) Uani 1 1 d . . . . .
H2I H 0.040219 0.864472 0.907634 0.073 Uiso 1 1 calc R U . . .
C10A C 0.1349(4) 0.7812(9) 0.8903(2) 0.087(2) Uani 1 1 d . . . . .
H2YA H 0.126696 0.749102 0.854151 0.105 Uiso 1 1 calc R U . . .
H2YB H 0.184011 0.821198 0.899835 0.105 Uiso 1 1 calc R U . . .
C11A C 0.1307(4) 0.6483(8) 0.9243(3) 0.0837(19) Uani 1 1 d . . . . .
H34A H 0.080365 0.614596 0.916929 0.100 Uiso 1 1 calc R U . . .
H34B H 0.159754 0.570250 0.913738 0.100 Uiso 1 1 calc R U . . .
C12A C 0.1548(3) 0.6681(9) 0.9808(3) 0.0760(18) Uani 1 1 d . . . . .
O13A O 0.1964(2) 0.7705(7) 0.99932(18) 0.0949(15) Uani 1 1 d . . . . .
C14A C 0.1318(4) 0.5591(13) 1.0180(3) 0.121(4) Uani 1 1 d . . . . .
H37A H 0.081029 0.573202 1.017823 0.182 Uiso 1 1 calc R U . . .
H37B H 0.160553 0.574640 1.052700 0.182 Uiso 1 1 calc R U . . .
H37C H 0.139268 0.460507 1.006940 0.182 Uiso 1 1 calc R U . . .
C15A C 0.0917(3) 1.0763(9) 0.9754(2) 0.0714(17) Uani 1 1 d . . . . .
H2VA H 0.104509 1.175262 0.986691 0.107 Uiso 1 1 calc R U . . .
H2VB H 0.120290 1.008110 0.999516 0.107 Uiso 1 1 calc R U . . .
H2VC H 0.040690 1.060200 0.974036 0.107 Uiso 1 1 calc R U . . .
C16A C 0.1864(3) 1.0896(10) 0.9226(2) 0.081(2) Uani 1 1 d . . . . .
H31A H 0.195635 1.076542 0.888249 0.122 Uiso 1 1 calc R U . . .
H31B H 0.217613 1.025253 0.946774 0.122 Uiso 1 1 calc R U . . .
H31C H 0.196106 1.189999 0.933454 0.122 Uiso 1 1 calc R U . . .
O17A O -0.18897(16) 1.0454(4) 0.83525(14) 0.0563(8) Uani 1 1 d . . . . .
C18A C -0.0202(2) 0.7976(7) 0.78744(18) 0.0570(13) Uani 1 1 d . . . . .
H27A H 0.018996 0.787363 0.768967 0.068 Uiso 1 1 calc R U . . .
H27B H -0.011293 0.729469 0.816684 0.068 Uiso 1 1 calc R U . . .
O19A O -0.08984(17) 0.7647(4) 0.75249(12) 0.0504(7) Uani 1 1 d . . . . .
C20A C -0.1063(3) 0.6208(6) 0.74602(17) 0.0523(11) Uani 1 1 d . . . . .
C21A C -0.1785(3) 0.5976(5) 0.70976(16) 0.0478(10) Uani 1 1 d . . . . .
C22A C -0.2266(2) 0.7117(5) 0.69048(15) 0.0435(9) Uani 1 1 d . . . . .
H1H H -0.212766 0.808632 0.699017 0.052 Uiso 1 1 calc R U . . .
C23A C -0.2947(3) 0.6832(6) 0.65881(17) 0.0480(10) Uani 1 1 d . . . . .
H13 H -0.326639 0.759605 0.645901 0.058 Uiso 1 1 calc R U . . .
C24A C -0.3138(3) 0.5385(6) 0.64692(18) 0.0570(12) Uani 1 1 d . . . . .
C25A C -0.2671(4) 0.4205(6) 0.6647(2) 0.0753(17) Uani 1 1 d . . . . .
H2U H -0.281082 0.324075 0.655507 0.090 Uiso 1 1 calc R U . . .
C26A C -0.1993(4) 0.4517(6) 0.6965(2) 0.0666(14) Uani 1 1 d . . . . .
H2T H -0.167360 0.375157 0.709157 0.080 Uiso 1 1 calc R U . . .
N27A N -0.3854(3) 0.5064(6) 0.61290(18) 0.0679(13) Uani 1 1 d . . . . .
O28A O -0.4305(2) 0.6053(7) 0.60412(16) 0.0821(13) Uani 1 1 d . . . . .
O29A O -0.3971(3) 0.3831(6) 0.5947(2) 0.1044(17) Uani 1 1 d . . . . .
O30A O -0.0684(2) 0.5224(4) 0.76713(14) 0.0643(10) Uani 1 1 d . . . . .
C1B C 0.41872(19) 0.0187(5) 0.88543(13) 0.0339(8) Uani 1 1 d . . . . .
C2B C 0.3673(2) -0.1098(5) 0.89005(15) 0.0389(8) Uani 1 1 d . . . . .
H1KA H 0.394347 -0.192129 0.908472 0.047 Uiso 1 1 calc R U . . .
H1KB H 0.330317 -0.079432 0.908610 0.047 Uiso 1 1 calc R U . . .
C3B C 0.3325(2) -0.1516(5) 0.83389(15) 0.0415(9) Uani 1 1 d . . . . .
H1TA H 0.332949 -0.257646 0.829305 0.050 Uiso 1 1 calc R U . . .
H1TB H 0.282368 -0.117106 0.824311 0.050 Uiso 1 1 calc R U . . .
C4B C 0.37834(19) -0.0775(4) 0.80144(14) 0.0346(8) Uani 1 1 d . . . . .
O5B O 0.42894(13) 0.0089(3) 0.83129(9) 0.0336(5) Uani 1 1 d . . . . .
C6B C 0.49329(19) 0.0069(5) 0.92301(13) 0.0342(8) Uani 1 1 d . . . . .
H10 H 0.486930 0.010449 0.959137 0.041 Uiso 1 1 calc R U . . .
C7B C 0.5448(2) -0.1224(5) 0.91721(16) 0.0417(9) Uani 1 1 d . . . . .
H1OA H 0.545552 -0.200787 0.942514 0.050 Uiso 1 1 calc R U . . .
H1OB H 0.536973 -0.161487 0.881935 0.050 Uiso 1 1 calc R U . . .
C8B C 0.6101(2) -0.0159(5) 0.93140(14) 0.0372(8) Uani 1 1 d . . . . .
C9B C 0.55473(18) 0.1142(5) 0.91697(13) 0.0324(7) Uani 1 1 d . . . . .
H1 H 0.549250 0.137114 0.879747 0.039 Uiso 1 1 calc R U . . .
C10B C 0.56725(19) 0.2569(5) 0.94789(14) 0.0345(8) Uani 1 1 d . . . . .
H17A H 0.523419 0.316869 0.939391 0.041 Uiso 1 1 calc R U . . .
H17B H 0.577105 0.234944 0.985037 0.041 Uiso 1 1 calc R U . . .
C11B C 0.63089(19) 0.3419(5) 0.93561(15) 0.0361(8) Uani 1 1 d . . . . .
H1DA H 0.674715 0.282669 0.946281 0.043 Uiso 1 1 calc R U . . .
H1DB H 0.622273 0.354545 0.897970 0.043 Uiso 1 1 calc R U . . .
C12B C 0.6452(2) 0.4911(5) 0.96088(13) 0.0361(8) Uani 1 1 d . . . . .
O13B O 0.61244(18) 0.5354(4) 0.99217(12) 0.0535(8) Uani 1 1 d . . . . .
C14B C 0.7025(3) 0.5802(6) 0.94401(18) 0.0510(11) Uani 1 1 d . . . . .
H2DA H 0.683504 0.618276 0.909488 0.076 Uiso 1 1 calc R U . . .
H2DB H 0.744257 0.519284 0.943701 0.076 Uiso 1 1 calc R U . . .
H2DC H 0.716704 0.660522 0.967936 0.076 Uiso 1 1 calc R U . . .
C15B C 0.6684(2) -0.0247(6) 0.89872(16) 0.0456(10) Uani 1 1 d . . . . .
H1YA H 0.645196 -0.024952 0.862184 0.068 Uiso 1 1 calc R U . . .
H1YB H 0.696284 -0.113607 0.907214 0.068 Uiso 1 1 calc R U . . .
H1YC H 0.700400 0.058879 0.906296 0.068 Uiso 1 1 calc R U . . .
C16B C 0.6451(2) -0.0226(6) 0.98991(15) 0.0462(10) Uani 1 1 d . . . . .
H25A H 0.671582 -0.113379 0.997635 0.069 Uiso 1 1 calc R U . . .
H25B H 0.607722 -0.017419 1.009634 0.069 Uiso 1 1 calc R U . . .
H25C H 0.678132 0.058855 0.999170 0.069 Uiso 1 1 calc R U . . .
O17B O 0.37347(16) -0.0870(3) 0.75463(10) 0.0424(6) Uani 1 1 d . . . . .
C18B C 0.38957(19) 0.1701(5) 0.89179(14) 0.0351(8) Uani 1 1 d . . . . .
H1BA H 0.383827 0.182263 0.927452 0.042 Uiso 1 1 calc R U . . .
H1BB H 0.424355 0.243164 0.885441 0.042 Uiso 1 1 calc R U . . .
O19B O 0.31943(12) 0.1941(3) 0.85569(9) 0.0339(5) Uani 1 1 d . . . . .
C20B C 0.29882(19) 0.3348(4) 0.85009(14) 0.0345(8) Uani 1 1 d . . . . .
C21B C 0.22871(19) 0.3592(4) 0.81156(14) 0.0329(7) Uani 1 1 d . . . . .
C22B C 0.18744(19) 0.2453(4) 0.78440(14) 0.0337(8) Uani 1 1 d . . . . .
H16 H 0.202625 0.148325 0.791116 0.040 Uiso 1 1 calc R U . . .
C23B C 0.12384(19) 0.2747(5) 0.74739(14) 0.0352(8) Uani 1 1 d . . . . .
H1E H 0.095748 0.199050 0.729229 0.042 Uiso 1 1 calc R U . . .
C24B C 0.1036(2) 0.4213(5) 0.73844(14) 0.0359(8) Uani 1 1 d . . . . .
C25B C 0.1426(2) 0.5361(5) 0.76505(16) 0.0420(9) Uani 1 1 d . . . . .
H1P H 0.127327 0.633040 0.758197 0.050 Uiso 1 1 calc R U . . .
C26B C 0.2053(2) 0.5039(5) 0.80241(16) 0.0405(9) Uani 1 1 d . . . . .
H1A H 0.232018 0.579813 0.821522 0.049 Uiso 1 1 calc R U . . .
N27B N 0.0370(2) 0.4543(5) 0.69795(13) 0.0459(9) Uani 1 1 d . . . . .
O28B O 0.02387(19) 0.5829(4) 0.68657(13) 0.0604(9) Uani 1 1 d . . . . .
O29B O -0.00142(18) 0.3511(4) 0.67882(13) 0.0615(9) Uani 1 1 d . . . . .
O30B O 0.33476(17) 0.4346(4) 0.87305(13) 0.0547(8) Uani 1 1 d . . . . .
C1C C 0.1024(2) 0.0064(5) 0.61430(14) 0.0394(8) Uani 1 1 d . . . . .
C2C C 0.1590(2) -0.1112(6) 0.60989(17) 0.0504(10) Uani 1 1 d . . . . .
H20A H 0.136222 -0.193255 0.588707 0.060 Uiso 1 1 calc R U . . .
H20B H 0.196932 -0.070408 0.594173 0.060 Uiso 1 1 calc R U . . .
C3C C 0.1908(3) -0.1607(6) 0.66574(18) 0.0557(11) Uani 1 1 d . . . . .
H2GA H 0.189041 -0.267142 0.668510 0.067 Uiso 1 1 calc R U . . .
H2GB H 0.241118 -0.128576 0.677078 0.067 Uiso 1 1 calc R U . . .
C4C C 0.1435(2) -0.0893(5) 0.69807(15) 0.0411(9) Uani 1 1 d . . . . .
O5C O 0.09280(14) -0.0038(3) 0.66806(10) 0.0396(6) Uani 1 1 d . . . . .
C6C C 0.0271(2) -0.0192(6) 0.57740(15) 0.0455(10) Uani 1 1 d . . . . .
H1X H 0.031676 -0.008358 0.541035 0.055 Uiso 1 1 calc R U . . .
C7C C -0.0138(3) -0.1634(6) 0.58297(18) 0.0585(13) Uani 1 1 d . . . . .
H2RA H -0.001074 -0.206199 0.617732 0.070 Uiso 1 1 calc R U . . .
H2RB H -0.011027 -0.236284 0.556385 0.070 Uiso 1 1 calc R U . . .
C8C C -0.0858(3) -0.0753(7) 0.57212(15) 0.0566(13) Uani 1 1 d . . . . .
C9C C -0.0394(2) 0.0679(6) 0.58540(15) 0.0468(10) Uani 1 1 d . . . . .
H1U H -0.033226 0.087840 0.622898 0.056 Uiso 1 1 calc R U . . .
C10C C -0.0622(2) 0.2119(7) 0.55543(17) 0.0540(12) Uani 1 1 d . . . . .
H1SA H -0.022593 0.282561 0.564497 0.065 Uiso 1 1 calc R U . . .
H1SB H -0.070215 0.192699 0.518163 0.065 Uiso 1 1 calc R U . . .
C11C C -0.1304(3) 0.2779(8) 0.56716(19) 0.0685(16) Uani 1 1 d . . . . .
H2QA H -0.123624 0.287935 0.604794 0.082 Uiso 1 1 calc R U . . .
H2QB H -0.170585 0.209792 0.555420 0.082 Uiso 1 1 calc R U . . .
C12C C -0.1520(3) 0.4278(8) 0.54200(17) 0.0717(18) Uani 1 1 d . . . . .
O13C O -0.1130(3) 0.4969(7) 0.5153(2) 0.1080(18) Uani 1 1 d . . . . .
C14C C -0.2181(4) 0.4979(12) 0.5491(3) 0.112(3) Uani 1 1 d . . . . .
H36A H -0.229878 0.578783 0.525120 0.168 Uiso 1 1 calc R U . . .
H36B H -0.211013 0.533670 0.584353 0.168 Uiso 1 1 calc R U . . .
H36C H -0.257400 0.427775 0.542575 0.168 Uiso 1 1 calc R U . . .
C15C C -0.1378(3) -0.1072(10) 0.60747(19) 0.086(2) Uani 1 1 d . . . . .
H2XA H -0.177024 -0.036956 0.600793 0.129 Uiso 1 1 calc R U . . .
H2XB H -0.112000 -0.099950 0.643376 0.129 Uiso 1 1 calc R U . . .
H2XC H -0.157275 -0.204793 0.600684 0.129 Uiso 1 1 calc R U . . .
C16C C -0.1255(3) -0.0861(8) 0.51468(17) 0.0688(17) Uani 1 1 d . . . . .
H2MA H -0.092529 -0.060424 0.492817 0.103 Uiso 1 1 calc R U . . .
H2MB H -0.166335 -0.019562 0.508083 0.103 Uiso 1 1 calc R U . . .
H2MC H -0.142700 -0.185034 0.507039 0.103 Uiso 1 1 calc R U . . .
O17C O 0.14701(18) -0.1015(4) 0.74445(11) 0.0484(7) Uani 1 1 d . . . . .
C18C C 0.1249(2) 0.1629(5) 0.60638(15) 0.0431(9) Uani 1 1 d . . . . .
H26A H 0.128088 0.177102 0.570243 0.052 Uiso 1 1 calc R U . . .
H26B H 0.088681 0.230742 0.614003 0.052 Uiso 1 1 calc R U . . .
O19C O 0.19554(14) 0.1924(3) 0.64089(10) 0.0396(6) Uani 1 1 d . . . . .
C20C C 0.2123(2) 0.3359(5) 0.64552(14) 0.0372(8) Uani 1 1 d . . . . .
C21C C 0.28398(19) 0.3654(5) 0.68277(14) 0.0342(8) Uani 1 1 d . . . . .
C22C C 0.3230(2) 0.2569(5) 0.71429(14) 0.0356(8) Uani 1 1 d . . . . .
H12 H 0.307283 0.159471 0.710634 0.043 Uiso 1 1 calc R U . . .
C23C C 0.3858(2) 0.2940(5) 0.75153(14) 0.0357(8) Uani 1 1 d . . . . .
H5 H 0.413277 0.222277 0.772421 0.043 Uiso 1 1 calc R U . . .
C24C C 0.40578(19) 0.4402(5) 0.75639(14) 0.0351(8) Uani 1 1 d . . . . .
C25C C 0.3689(2) 0.5496(5) 0.72441(16) 0.0417(9) Uani 1 1 d . . . . .
H1C H 0.384684 0.647010 0.728183 0.050 Uiso 1 1 calc R U . . .
C26C C 0.3081(2) 0.5104(5) 0.68672(16) 0.0416(9) Uani 1 1 d . . . . .
H19 H 0.283281 0.581289 0.663919 0.050 Uiso 1 1 calc R U . . .
N27C N 0.46859(18) 0.4832(5) 0.79875(13) 0.0435(8) Uani 1 1 d . . . . .
O28C O 0.50820(18) 0.3828(4) 0.82072(13) 0.0603(9) Uani 1 1 d . . . . .
O29C O 0.47802(19) 0.6119(4) 0.80987(13) 0.0546(8) Uani 1 1 d . . . . .
O30C O 0.17328(17) 0.4327(4) 0.62350(13) 0.0540(8) Uani 1 1 d . . . . .
C1D C 0.5435(2) 0.9676(6) 0.69783(15) 0.0469(10) Uani 1 1 d . . . . .
C2D C 0.5678(3) 1.0800(7) 0.74205(18) 0.0562(12) Uani 1 1 d . . . . .
H2JA H 0.536371 1.166083 0.736509 0.067 Uiso 1 1 calc R U . . .
H2JB H 0.566221 1.036842 0.775654 0.067 Uiso 1 1 calc R U . . .
C3D C 0.6443(3) 1.1209(7) 0.7402(2) 0.0654(14) Uani 1 1 d . . . . .
H2HA H 0.678289 1.086033 0.771316 0.079 Uiso 1 1 calc R U . . .
H2HB H 0.649085 1.227022 0.738128 0.079 Uiso 1 1 calc R U . . .
C4D C 0.6600(2) 1.0488(5) 0.69218(18) 0.0476(10) Uani 1 1 d . . . . .
O5D O 0.60160(15) 0.9700(4) 0.66818(11) 0.0457(7) Uani 1 1 d . . . . .
C6D C 0.4725(2) 1.0112(7) 0.66039(16) 0.0522(12) Uani 1 1 d . . . . .
H2A H 0.432061 1.003134 0.678362 0.063 Uiso 1 1 calc R U . . .
C7D C 0.4687(3) 1.1634(7) 0.6326(2) 0.0647(15) Uani 1 1 d . . . . .
H2OA H 0.442890 1.238204 0.647854 0.078 Uiso 1 1 calc R U . . .
H2OB H 0.515787 1.199510 0.628420 0.078 Uiso 1 1 calc R U . . .
C8D C 0.4223(3) 1.0911(8) 0.58273(18) 0.0664(16) Uani 1 1 d . . . . .
C9D C 0.4499(2) 0.9396(7) 0.60570(16) 0.0595(14) Uani 1 1 d . . . . .
H28 H 0.494413 0.914904 0.593697 0.071 Uiso 1 1 calc R U . . .
C10D C 0.4008(3) 0.8085(8) 0.59761(19) 0.0699(17) Uani 1 1 d . . . . .
H2LA H 0.353514 0.835901 0.603913 0.084 Uiso 1 1 calc R U . . .
H2LB H 0.421316 0.732529 0.622627 0.084 Uiso 1 1 calc R U . . .
C11D C 0.3909(3) 0.7473(8) 0.5422(2) 0.0716(17) Uani 1 1 d . . . . .
H2WA H 0.374393 0.827161 0.517885 0.086 Uiso 1 1 calc R U . . .
H2WB H 0.438453 0.716645 0.537320 0.086 Uiso 1 1 calc R U . . .
C12D C 0.3404(3) 0.6239(11) 0.5278(2) 0.099(3) Uani 1 1 d . . . . .
O13D O 0.3037(5) 0.5828(11) 0.5571(3) 0.1804(6) Uani 1 1 d . . . . .
C14D C 0.3391(4) 0.5406(10) 0.4783(3) 0.092(2) Uani 1 1 d . . . . .
H33A H 0.328270 0.607090 0.449073 0.138 Uiso 1 1 calc R U . . .
H33B H 0.302279 0.465443 0.474021 0.138 Uiso 1 1 calc R U . . .
H33C H 0.385992 0.495976 0.479994 0.138 Uiso 1 1 calc R U . . .
C15D C 0.4420(4) 1.1373(11) 0.5316(2) 0.098(3) Uani 1 1 d . . . . .
H32A H 0.413207 1.081870 0.503210 0.148 Uiso 1 1 calc R U . . .
H32B H 0.492937 1.118544 0.533715 0.148 Uiso 1 1 calc R U . . .
H32C H 0.432286 1.240496 0.525824 0.148 Uiso 1 1 calc R U . . .
C16D C 0.3403(3) 1.1152(10) 0.5804(2) 0.088(2) Uani 1 1 d . . . . .
H30A H 0.328011 1.216426 0.572166 0.132 Uiso 1 1 calc R U . . .
H30B H 0.329955 1.091403 0.613752 0.132 Uiso 1 1 calc R U . . .
H30C H 0.311987 1.052890 0.553933 0.132 Uiso 1 1 calc R U . . .
O17D O 0.71393(17) 1.0550(4) 0.67466(15) 0.0578(8) Uani 1 1 d . . . . .
C18D C 0.5384(2) 0.8121(6) 0.71606(16) 0.0516(12) Uani 1 1 d . . . . .
H1VA H 0.497671 0.802690 0.733121 0.062 Uiso 1 1 calc R U . . .
H1VB H 0.530326 0.745433 0.686392 0.062 Uiso 1 1 calc R U . . .
O19D O 0.60625(16) 0.7749(4) 0.75253(11) 0.0477(7) Uani 1 1 d . . . . .
C20D C 0.6202(2) 0.6311(5) 0.75951(15) 0.0448(10) Uani 1 1 d . . . . .
C21D C 0.6919(2) 0.6008(5) 0.79649(15) 0.0422(9) Uani 1 1 d . . . . .
C22D C 0.7425(2) 0.7117(5) 0.81510(15) 0.0416(9) Uani 1 1 d . . . . .
H1L H 0.731100 0.809757 0.806719 0.050 Uiso 1 1 calc R U . . .
C23D C 0.8101(2) 0.6745(6) 0.84626(16) 0.0442(10) Uani 1 1 d . . . . .
H1F H 0.844392 0.746858 0.859385 0.053 Uiso 1 1 calc R U . . .
C24D C 0.8252(3) 0.5283(6) 0.85720(17) 0.0510(11) Uani 1 1 d . . . . .
C25D C 0.7741(3) 0.4162(6) 0.8406(2) 0.0597(13) Uani 1 1 d . . . . .
H2C H 0.785265 0.318448 0.849668 0.072 Uiso 1 1 calc R U . . .
C26D C 0.7075(3) 0.4544(5) 0.81092(17) 0.0524(11) Uani 1 1 d . . . . .
H23 H 0.672193 0.382176 0.800164 0.063 Uiso 1 1 calc R U . . .
N27D N 0.8982(3) 0.4889(6) 0.88826(18) 0.0667(13) Uani 1 1 d . . . . .
O28D O 0.9421(2) 0.5900(6) 0.90310(16) 0.0766(12) Uani 1 1 d . . . . .
O29D O 0.9115(3) 0.3585(6) 0.8975(2) 0.1032(17) Uani 1 1 d . . . . .
O30D O 0.58034(19) 0.5362(4) 0.73730(13) 0.0594(9) Uani 1 1 d . . . . .
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 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5A C1A C18A 105.6(4) . . ?
O5A C1A C6A 108.4(3) . . ?
C18A C1A C6A 110.0(4) . . ?
O5A C1A C2A 105.5(3) . . ?
C18A C1A C2A 114.5(4) . . ?
C6A C1A C2A 112.4(4) . . ?
C3A C2A C1A 105.3(4) . . ?
C3A C2A H2KA 110.7 . . ?
C1A C2A H2KA 110.7 . . ?
C3A C2A H2KB 110.7 . . ?
C1A C2A H2KB 110.7 . . ?
H2KA C2A H2KB 108.8 . . ?
C4A C3A C2A 106.6(4) . . ?
C4A C3A H2BA 110.4 . . ?
C2A C3A H2BA 110.4 . . ?
C4A C3A H2BB 110.4 . . ?
C2A C3A H2BB 110.4 . . ?
H2BA C3A H2BB 108.6 . . ?
O17A C4A O5A 120.6(4) . . ?
O17A C4A C3A 128.9(4) . . ?
O5A C4A C3A 110.4(4) . . ?
C4A O5A C1A 111.9(3) . . ?
C1A C6A C7A 118.4(4) . . ?
C1A C6A C9A 121.1(5) . . ?
C7A C6A C9A 89.3(4) . . ?
C1A C6A H24 108.8 . . ?
C7A C6A H24 108.8 . . ?
C9A C6A H24 108.8 . . ?
C6A C7A C8A 88.7(4) . . ?
C6A C7A H2PA 113.9 . . ?
C8A C7A H2PA 113.9 . . ?
C6A C7A H2PB 113.9 . . ?
C8A C7A H2PB 113.9 . . ?
H2PA C7A H2PB 111.1 . . ?
C15A C8A C16A 109.5(4) . . ?
C15A C8A C7A 115.7(4) . . ?
C16A C8A C7A 110.8(5) . . ?
C15A C8A C9A 116.7(5) . . ?
C16A C8A C9A 113.6(5) . . ?
C7A C8A C9A 89.3(4) . . ?
C10A C9A C6A 116.9(4) . . ?
C10A C9A C8A 121.5(5) . . ?
C6A C9A C8A 87.7(4) . . ?
C10A C9A H2I 109.7 . . ?
C6A C9A H2I 109.7 . . ?
C8A C9A H2I 109.7 . . ?
C11A C10A C9A 115.2(6) . . ?
C11A C10A H2YA 108.5 . . ?
C9A C10A H2YA 108.5 . . ?
C11A C10A H2YB 108.5 . . ?
C9A C10A H2YB 108.5 . . ?
H2YA C10A H2YB 107.5 . . ?
C12A C11A C10A 117.0(6) . . ?
C12A C11A H34A 108.1 . . ?
C10A C11A H34A 108.1 . . ?
C12A C11A H34B 108.1 . . ?
C10A C11A H34B 108.1 . . ?
H34A C11A H34B 107.3 . . ?
O13A C12A C11A 121.1(6) . . ?
O13A C12A C14A 118.7(6) . . ?
C11A C12A C14A 120.2(7) . . ?
C12A C14A H37A 109.5 . . ?
C12A C14A H37B 109.5 . . ?
H37A C14A H37B 109.5 . . ?
C12A C14A H37C 109.5 . . ?
H37A C14A H37C 109.5 . . ?
H37B C14A H37C 109.5 . . ?
C8A C15A H2VA 109.5 . . ?
C8A C15A H2VB 109.5 . . ?
H2VA C15A H2VB 109.5 . . ?
C8A C15A H2VC 109.5 . . ?
H2VA C15A H2VC 109.5 . . ?
H2VB C15A H2VC 109.5 . . ?
C8A C16A H31A 109.5 . . ?
C8A C16A H31B 109.5 . . ?
H31A C16A H31B 109.5 . . ?
C8A C16A H31C 109.5 . . ?
H31A C16A H31C 109.5 . . ?
H31B C16A H31C 109.5 . . ?
O19A C18A C1A 108.6(4) . . ?
O19A C18A H27A 110.0 . . ?
C1A C18A H27A 110.0 . . ?
O19A C18A H27B 110.0 . . ?
C1A C18A H27B 110.0 . . ?
H27A C18A H27B 108.3 . . ?
C20A O19A C18A 115.4(4) . . ?
O30A C20A O19A 124.7(5) . . ?
O30A C20A C21A 123.6(5) . . ?
O19A C20A C21A 111.7(4) . . ?
C22A C21A C26A 119.3(5) . . ?
C22A C21A C20A 123.5(4) . . ?
C26A C21A C20A 117.1(5) . . ?
C23A C22A C21A 121.0(5) . . ?
C23A C22A H1H 119.5 . . ?
C21A C22A H1H 119.5 . . ?
C24A C23A C22A 118.2(5) . . ?
C24A C23A H13 120.9 . . ?
C22A C23A H13 120.9 . . ?
C23A C24A C25A 122.9(5) . . ?
C23A C24A N27A 118.9(5) . . ?
C25A C24A N27A 118.2(5) . . ?
C26A C25A C24A 117.9(5) . . ?
C26A C25A H2U 121.1 . . ?
C24A C25A H2U 121.1 . . ?
C25A C26A C21A 120.7(5) . . ?
C25A C26A H2T 119.7 . . ?
C21A C26A H2T 119.7 . . ?
O29A N27A O28A 122.9(6) . . ?
O29A N27A C24A 118.9(6) . . ?
O28A N27A C24A 118.2(5) . . ?
O5B C1B C18B 106.8(3) . . ?
O5B C1B C6B 108.7(3) . . ?
C18B C1B C6B 107.3(3) . . ?
O5B C1B C2B 104.3(3) . . ?
C18B C1B C2B 115.8(3) . . ?
C6B C1B C2B 113.5(3) . . ?
C3B C2B C1B 104.8(3) . . ?
C3B C2B H1KA 110.8 . . ?
C1B C2B H1KA 110.8 . . ?
C3B C2B H1KB 110.8 . . ?
C1B C2B H1KB 110.8 . . ?
H1KA C2B H1KB 108.9 . . ?
C4B C3B C2B 105.1(3) . . ?
C4B C3B H1TA 110.7 . . ?
C2B C3B H1TA 110.7 . . ?
C4B C3B H1TB 110.7 . . ?
C2B C3B H1TB 110.7 . . ?
H1TA C3B H1TB 108.8 . . ?
O17B C4B O5B 121.1(3) . . ?
O17B C4B C3B 128.2(4) . . ?
O5B C4B C3B 110.7(3) . . ?
C4B O5B C1B 111.7(3) . . ?
C1B C6B C9B 119.2(3) . . ?
C1B C6B C7B 119.5(3) . . ?
C9B C6B C7B 88.4(3) . . ?
C1B C6B H10 109.3 . . ?
C9B C6B H10 109.3 . . ?
C7B C6B H10 109.3 . . ?
C8B C7B C6B 88.9(3) . . ?
C8B C7B H1OA 113.8 . . ?
C6B C7B H1OA 113.8 . . ?
C8B C7B H1OB 113.8 . . ?
C6B C7B H1OB 113.8 . . ?
H1OA C7B H1OB 111.1 . . ?
C16B C8B C15B 110.8(3) . . ?
C16B C8B C7B 111.1(3) . . ?
C15B C8B C7B 117.4(4) . . ?
C16B C8B C9B 112.9(3) . . ?
C15B C8B C9B 115.0(3) . . ?
C7B C8B C9B 88.0(3) . . ?
C10B C9B C6B 121.0(3) . . ?
C10B C9B C8B 120.0(3) . . ?
C6B C9B C8B 88.3(3) . . ?
C10B C9B H1 108.6 . . ?
C6B C9B H1 108.6 . . ?
C8B C9B H1 108.6 . . ?
C11B C10B C9B 111.0(3) . . ?
C11B C10B H17A 109.4 . . ?
C9B C10B H17A 109.4 . . ?
C11B C10B H17B 109.4 . . ?
C9B C10B H17B 109.4 . . ?
H17A C10B H17B 108.0 . . ?
C12B C11B C10B 115.9(3) . . ?
C12B C11B H1DA 108.3 . . ?
C10B C11B H1DA 108.3 . . ?
C12B C11B H1DB 108.3 . . ?
C10B C11B H1DB 108.3 . . ?
H1DA C11B H1DB 107.4 . . ?
O13B C12B C14B 122.3(4) . . ?
O13B C12B C11B 122.3(4) . . ?
C14B C12B C11B 115.4(3) . . ?
C12B C14B H2DA 109.5 . . ?
C12B C14B H2DB 109.5 . . ?
H2DA C14B H2DB 109.5 . . ?
C12B C14B H2DC 109.5 . . ?
H2DA C14B H2DC 109.5 . . ?
H2DB C14B H2DC 109.5 . . ?
C8B C15B H1YA 109.5 . . ?
C8B C15B H1YB 109.5 . . ?
H1YA C15B H1YB 109.5 . . ?
C8B C15B H1YC 109.5 . . ?
H1YA C15B H1YC 109.5 . . ?
H1YB C15B H1YC 109.5 . . ?
C8B C16B H25A 109.5 . . ?
C8B C16B H25B 109.5 . . ?
H25A C16B H25B 109.5 . . ?
C8B C16B H25C 109.5 . . ?
H25A C16B H25C 109.5 . . ?
H25B C16B H25C 109.5 . . ?
O19B C18B C1B 111.3(3) . . ?
O19B C18B H1BA 109.4 . . ?
C1B C18B H1BA 109.4 . . ?
O19B C18B H1BB 109.4 . . ?
C1B C18B H1BB 109.4 . . ?
H1BA C18B H1BB 108.0 . . ?
C20B O19B C18B 114.4(3) . . ?
O30B C20B O19B 123.2(3) . . ?
O30B C20B C21B 122.6(4) . . ?
O19B C20B C21B 114.1(3) . . ?
C26B C21B C22B 119.8(3) . . ?
C26B C21B C20B 117.1(3) . . ?
C22B C21B C20B 123.1(4) . . ?
C23B C22B C21B 120.7(4) . . ?
C23B C22B H16 119.6 . . ?
C21B C22B H16 119.6 . . ?
C22B C23B C24B 117.6(4) . . ?
C22B C23B H1E 121.2 . . ?
C24B C23B H1E 121.2 . . ?
C25B C24B C23B 123.2(4) . . ?
C25B C24B N27B 118.7(4) . . ?
C23B C24B N27B 118.1(4) . . ?
C24B C25B C26B 118.2(4) . . ?
C24B C25B H1P 120.9 . . ?
C26B C25B H1P 120.9 . . ?
C25B C26B C21B 120.5(4) . . ?
C25B C26B H1A 119.7 . . ?
C21B C26B H1A 119.7 . . ?
O28B N27B O29B 124.5(4) . . ?
O28B N27B C24B 117.6(4) . . ?
O29B N27B C24B 117.9(4) . . ?
O5C C1C C18C 106.8(3) . . ?
O5C C1C C2C 105.3(3) . . ?
C18C C1C C2C 115.2(4) . . ?
O5C C1C C6C 107.7(3) . . ?
C18C C1C C6C 107.5(3) . . ?
C2C C1C C6C 113.8(4) . . ?
C3C C2C C1C 105.3(3) . . ?
C3C C2C H20A 110.7 . . ?
C1C C2C H20A 110.7 . . ?
C3C C2C H20B 110.7 . . ?
C1C C2C H20B 110.7 . . ?
H20A C2C H20B 108.8 . . ?
C4C C3C C2C 105.1(4) . . ?
C4C C3C H2GA 110.7 . . ?
C2C C3C H2GA 110.7 . . ?
C4C C3C H2GB 110.7 . . ?
C2C C3C H2GB 110.7 . . ?
H2GA C3C H2GB 108.8 . . ?
O17C C4C O5C 121.2(4) . . ?
O17C C4C C3C 128.3(4) . . ?
O5C C4C C3C 110.5(3) . . ?
C4C O5C C1C 112.3(3) . . ?
C9C C6C C7C 89.3(4) . . ?
C9C C6C C1C 119.8(4) . . ?
C7C C6C C1C 118.3(4) . . ?
C9C C6C H1X 109.3 . . ?
C7C C6C H1X 109.3 . . ?
C1C C6C H1X 109.3 . . ?
C6C C7C C8C 88.6(4) . . ?
C6C C7C H2RA 113.9 . . ?
C8C C7C H2RA 113.9 . . ?
C6C C7C H2RB 113.9 . . ?
C8C C7C H2RB 113.9 . . ?
H2RA C7C H2RB 111.1 . . ?
C15C C8C C16C 110.5(4) . . ?
C15C C8C C7C 116.4(5) . . ?
C16C C8C C7C 111.5(4) . . ?
C15C C8C C9C 115.2(4) . . ?
C16C C8C C9C 113.6(4) . . ?
C7C C8C C9C 88.2(3) . . ?
C6C C9C C10C 120.9(4) . . ?
C6C C9C C8C 88.3(4) . . ?
C10C C9C C8C 121.1(4) . . ?
C6C C9C H1U 108.3 . . ?
C10C C9C H1U 108.3 . . ?
C8C C9C H1U 108.3 . . ?
C11C C10C C9C 112.8(4) . . ?
C11C C10C H1SA 109.0 . . ?
C9C C10C H1SA 109.0 . . ?
C11C C10C H1SB 109.0 . . ?
C9C C10C H1SB 109.0 . . ?
H1SA C10C H1SB 107.8 . . ?
C10C C11C C12C 115.0(5) . . ?
C10C C11C H2QA 108.5 . . ?
C12C C11C H2QA 108.5 . . ?
C10C C11C H2QB 108.5 . . ?
C12C C11C H2QB 108.5 . . ?
H2QA C11C H2QB 107.5 . . ?
O13C C12C C14C 117.8(7) . . ?
O13C C12C C11C 122.8(5) . . ?
C14C C12C C11C 119.4(6) . . ?
C12C C14C H36A 109.5 . . ?
C12C C14C H36B 109.5 . . ?
H36A C14C H36B 109.5 . . ?
C12C C14C H36C 109.5 . . ?
H36A C14C H36C 109.5 . . ?
H36B C14C H36C 109.5 . . ?
C8C C15C H2XA 109.5 . . ?
C8C C15C H2XB 109.5 . . ?
H2XA C15C H2XB 109.5 . . ?
C8C C15C H2XC 109.5 . . ?
H2XA C15C H2XC 109.5 . . ?
H2XB C15C H2XC 109.5 . . ?
C8C C16C H2MA 109.5 . . ?
C8C C16C H2MB 109.5 . . ?
H2MA C16C H2MB 109.5 . . ?
C8C C16C H2MC 109.5 . . ?
H2MA C16C H2MC 109.5 . . ?
H2MB C16C H2MC 109.5 . . ?
O19C C18C C1C 109.4(3) . . ?
O19C C18C H26A 109.8 . . ?
C1C C18C H26A 109.8 . . ?
O19C C18C H26B 109.8 . . ?
C1C C18C H26B 109.8 . . ?
H26A C18C H26B 108.2 . . ?
C20C O19C C18C 113.5(3) . . ?
O30C C20C O19C 124.0(4) . . ?
O30C C20C C21C 123.0(4) . . ?
O19C C20C C21C 113.0(3) . . ?
C22C C21C C26C 120.6(4) . . ?
C22C C21C C20C 122.7(4) . . ?
C26C C21C C20C 116.6(4) . . ?
C21C C22C C23C 119.9(4) . . ?
C21C C22C H12 120.1 . . ?
C23C C22C H12 120.1 . . ?
C24C C23C C22C 117.9(4) . . ?
C24C C23C H5 121.0 . . ?
C22C C23C H5 121.0 . . ?
C23C C24C C25C 123.2(4) . . ?
C23C C24C N27C 118.6(4) . . ?
C25C C24C N27C 118.2(4) . . ?
C26C C25C C24C 118.1(4) . . ?
C26C C25C H1C 120.9 . . ?
C24C C25C H1C 120.9 . . ?
C25C C26C C21C 120.2(4) . . ?
C25C C26C H19 119.9 . . ?
C21C C26C H19 119.9 . . ?
O29C N27C O28C 124.1(4) . . ?
O29C N27C C24C 119.1(4) . . ?
O28C N27C C24C 116.8(4) . . ?
O5D C1D C18D 106.8(4) . . ?
O5D C1D C6D 107.5(3) . . ?
C18D C1D C6D 110.0(4) . . ?
O5D C1D C2D 104.9(4) . . ?
C18D C1D C2D 114.5(4) . . ?
C6D C1D C2D 112.7(4) . . ?
C3D C2D C1D 105.5(4) . . ?
C3D C2D H2JA 110.6 . . ?
C1D C2D H2JA 110.6 . . ?
C3D C2D H2JB 110.6 . . ?
C1D C2D H2JB 110.6 . . ?
H2JA C2D H2JB 108.8 . . ?
C2D C3D C4D 106.6(4) . . ?
C2D C3D H2HA 110.4 . . ?
C4D C3D H2HA 110.4 . . ?
C2D C3D H2HB 110.4 . . ?
C4D C3D H2HB 110.4 . . ?
H2HA C3D H2HB 108.6 . . ?
O17D C4D O5D 121.0(4) . . ?
O17D C4D C3D 129.5(4) . . ?
O5D C4D C3D 109.5(4) . . ?
C4D O5D C1D 112.5(3) . . ?
C1D C6D C9D 120.7(4) . . ?
C1D C6D C7D 118.4(4) . . ?
C9D C6D C7D 88.0(4) . . ?
C1D C6D H2A 109.3 . . ?
C9D C6D H2A 109.3 . . ?
C7D C6D H2A 109.3 . . ?
C8D C7D C6D 88.7(5) . . ?
C8D C7D H2OA 113.9 . . ?
C6D C7D H2OA 113.9 . . ?
C8D C7D H2OB 113.9 . . ?
C6D C7D H2OB 113.9 . . ?
H2OA C7D H2OB 111.1 . . ?
C15D C8D C16D 111.1(5) . . ?
C15D C8D C9D 117.5(5) . . ?
C16D C8D C9D 112.9(6) . . ?
C15D C8D C7D 115.1(6) . . ?
C16D C8D C7D 110.1(5) . . ?
C9D C8D C7D 88.3(4) . . ?
C10D C9D C8D 120.8(4) . . ?
C10D C9D C6D 120.1(4) . . ?
C8D C9D C6D 89.2(4) . . ?
C10D C9D H28 108.4 . . ?
C8D C9D H28 108.4 . . ?
C6D C9D H28 108.4 . . ?
C9D C10D C11D 111.6(5) . . ?
C9D C10D H2LA 109.3 . . ?
C11D C10D H2LA 109.3 . . ?
C9D C10D H2LB 109.3 . . ?
C11D C10D H2LB 109.3 . . ?
H2LA C10D H2LB 108.0 . . ?
C12D C11D C10D 117.5(5) . . ?
C12D C11D H2WA 107.9 . . ?
C10D C11D H2WA 107.9 . . ?
C12D C11D H2WB 107.9 . . ?
C10D C11D H2WB 107.9 . . ?
H2WA C11D H2WB 107.2 . . ?
O13D C12D C11D 120.1(7) . . ?
O13D C12D C14D 119.8(8) . . ?
C11D C12D C14D 119.9(6) . . ?
C12D C14D H33A 109.5 . . ?
C12D C14D H33B 109.5 . . ?
H33A C14D H33B 109.5 . . ?
C12D C14D H33C 109.5 . . ?
H33A C14D H33C 109.5 . . ?
H33B C14D H33C 109.5 . . ?
C8D C15D H32A 109.5 . . ?
C8D C15D H32B 109.5 . . ?
H32A C15D H32B 109.5 . . ?
C8D C15D H32C 109.5 . . ?
H32A C15D H32C 109.5 . . ?
H32B C15D H32C 109.5 . . ?
C8D C16D H30A 109.5 . . ?
C8D C16D H30B 109.5 . . ?
H30A C16D H30B 109.5 . . ?
C8D C16D H30C 109.5 . . ?
H30A C16D H30C 109.5 . . ?
H30B C16D H30C 109.5 . . ?
O19D C18D C1D 108.7(4) . . ?
O19D C18D H1VA 110.0 . . ?
C1D C18D H1VA 110.0 . . ?
O19D C18D H1VB 110.0 . . ?
C1D C18D H1VB 110.0 . . ?
H1VA C18D H1VB 108.3 . . ?
C20D O19D C18D 115.7(4) . . ?
O30D C20D O19D 123.5(5) . . ?
O30D C20D C21D 123.6(5) . . ?
O19D C20D C21D 112.9(4) . . ?
C26D C21D C22D 120.4(4) . . ?
C26D C21D C20D 117.1(4) . . ?
C22D C21D C20D 122.5(4) . . ?
C23D C22D C21D 119.5(4) . . ?
C23D C22D H1L 120.3 . . ?
C21D C22D H1L 120.3 . . ?
C24D C23D C22D 118.4(5) . . ?
C24D C23D H1F 120.8 . . ?
C22D C23D H1F 120.8 . . ?
C23D C24D C25D 122.9(5) . . ?
C23D C24D N27D 118.2(5) . . ?
C25D C24D N27D 118.9(5) . . ?
C26D C25D C24D 118.1(5) . . ?
C26D C25D H2C 121.0 . . ?
C24D C25D H2C 121.0 . . ?
C25D C26D C21D 120.5(5) . . ?
C25D C26D H23 119.7 . . ?
C21D C26D H23 119.7 . . ?
O29D N27D O28D 124.3(6) . . ?
O29D N27D C24D 117.9(6) . . ?
O28D N27D C24D 117.8(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O5A 1.462(5) . ?
C1A C18A 1.515(8) . ?
C1A C6A 1.523(6) . ?
C1A C2A 1.530(7) . ?
C2A C3A 1.496(7) . ?
C2A H2KA 0.9700 . ?
C2A H2KB 0.9700 . ?
C3A C4A 1.481(7) . ?
C3A H2BA 0.9700 . ?
C3A H2BB 0.9700 . ?
C4A O17A 1.208(5) . ?
C4A O5A 1.339(5) . ?
C6A C7A 1.542(8) . ?
C6A C9A 1.557(7) . ?
C6A H24 0.9800 . ?
C7A C8A 1.544(7) . ?
C7A H2PA 0.9700 . ?
C7A H2PB 0.9700 . ?
C8A C15A 1.515(6) . ?
C8A C16A 1.526(7) . ?
C8A C9A 1.557(9) . ?
C9A C10A 1.523(8) . ?
C9A H2I 0.9800 . ?
C10A C11A 1.511(11) . ?
C10A H2YA 0.9700 . ?
C10A H2YB 0.9700 . ?
C11A C12A 1.460(9) . ?
C11A H34A 0.9700 . ?
C11A H34B 0.9700 . ?
C12A O13A 1.241(8) . ?
C12A C14A 1.517(11) . ?
C14A H37A 0.9600 . ?
C14A H37B 0.9600 . ?
C14A H37C 0.9600 . ?
C15A H2VA 0.9600 . ?
C15A H2VB 0.9600 . ?
C15A H2VC 0.9600 . ?
C16A H31A 0.9600 . ?
C16A H31B 0.9600 . ?
C16A H31C 0.9600 . ?
C18A O19A 1.450(6) . ?
C18A H27A 0.9700 . ?
C18A H27B 0.9700 . ?
O19A C20A 1.344(7) . ?
C20A O30A 1.199(6) . ?
C20A C21A 1.487(7) . ?
C21A C22A 1.393(6) . ?
C21A C26A 1.402(7) . ?
C22A C23A 1.385(6) . ?
C22A H1H 0.9300 . ?
C23A C24A 1.378(7) . ?
C23A H13 0.9300 . ?
C24A C25A 1.396(9) . ?
C24A N27A 1.468(7) . ?
C25A C26A 1.387(9) . ?
C25A H2U 0.9300 . ?
C26A H2T 0.9300 . ?
N27A O29A 1.218(7) . ?
N27A O28A 1.219(7) . ?
C1B O5B 1.475(4) . ?
C1B C18B 1.502(6) . ?
C1B C6B 1.526(5) . ?
C1B C2B 1.535(5) . ?
C2B C3B 1.520(5) . ?
C2B H1KA 0.9700 . ?
C2B H1KB 0.9700 . ?
C3B C4B 1.495(5) . ?
C3B H1TA 0.9700 . ?
C3B H1TB 0.9700 . ?
C4B O17B 1.212(5) . ?
C4B O5B 1.342(5) . ?
C6B C9B 1.543(5) . ?
C6B C7B 1.549(6) . ?
C6B H10 0.9800 . ?
C7B C8B 1.540(6) . ?
C7B H1OA 0.9700 . ?
C7B H1OB 0.9700 . ?
C8B C16B 1.530(5) . ?
C8B C15B 1.534(5) . ?
C8B C9B 1.562(5) . ?
C9B C10B 1.518(6) . ?
C9B H1 0.9800 . ?
C10B C11B 1.514(5) . ?
C10B H17A 0.9700 . ?
C10B H17B 0.9700 . ?
C11B C12B 1.505(6) . ?
C11B H1DA 0.9700 . ?
C11B H1DB 0.9700 . ?
C12B O13B 1.197(5) . ?
C12B C14B 1.488(6) . ?
C14B H2DA 0.9600 . ?
C14B H2DB 0.9600 . ?
C14B H2DC 0.9600 . ?
C15B H1YA 0.9600 . ?
C15B H1YB 0.9600 . ?
C15B H1YC 0.9600 . ?
C16B H25A 0.9600 . ?
C16B H25B 0.9600 . ?
C16B H25C 0.9600 . ?
C18B O19B 1.457(4) . ?
C18B H1BA 0.9700 . ?
C18B H1BB 0.9700 . ?
O19B C20B 1.333(5) . ?
C20B O30B 1.207(5) . ?
C20B C21B 1.487(5) . ?
C21B C26B 1.388(6) . ?
C21B C22B 1.389(5) . ?
C22B C23B 1.387(5) . ?
C22B H16 0.9300 . ?
C23B C24B 1.389(6) . ?
C23B H1E 0.9300 . ?
C24B C25B 1.372(6) . ?
C24B N27B 1.480(5) . ?
C25B C26B 1.385(6) . ?
C25B H1P 0.9300 . ?
C26B H1A 0.9300 . ?
N27B O28B 1.216(5) . ?
N27B O29B 1.221(5) . ?
C1C O5C 1.461(4) . ?
C1C C18C 1.510(6) . ?
C1C C2C 1.528(6) . ?
C1C C6C 1.542(5) . ?
C2C C3C 1.520(6) . ?
C2C H20A 0.9700 . ?
C2C H20B 0.9700 . ?
C3C C4C 1.501(6) . ?
C3C H2GA 0.9700 . ?
C3C H2GB 0.9700 . ?
C4C O17C 1.207(5) . ?
C4C O5C 1.340(5) . ?
C6C C9C 1.530(6) . ?
C6C C7C 1.540(7) . ?
C6C H1X 0.9800 . ?
C7C C8C 1.541(8) . ?
C7C H2RA 0.9700 . ?
C7C H2RB 0.9700 . ?
C8C C15C 1.513(6) . ?
C8C C16C 1.528(6) . ?
C8C C9C 1.561(7) . ?
C9C C10C 1.535(7) . ?
C9C H1U 0.9800 . ?
C10C C11C 1.505(7) . ?
C10C H1SA 0.9700 . ?
C10C H1SB 0.9700 . ?
C11C C12C 1.527(10) . ?
C11C H2QA 0.9700 . ?
C11C H2QB 0.9700 . ?
C12C O13C 1.283(8) . ?
C12C C14C 1.441(9) . ?
C14C H36A 0.9600 . ?
C14C H36B 0.9600 . ?
C14C H36C 0.9600 . ?
C15C H2XA 0.9600 . ?
C15C H2XB 0.9600 . ?
C15C H2XC 0.9600 . ?
C16C H2MA 0.9600 . ?
C16C H2MB 0.9600 . ?
C16C H2MC 0.9600 . ?
C18C O19C 1.454(4) . ?
C18C H26A 0.9700 . ?
C18C H26B 0.9700 . ?
O19C C20C 1.339(5) . ?
C20C O30C 1.205(5) . ?
C20C C21C 1.500(5) . ?
C21C C22C 1.385(5) . ?
C21C C26C 1.388(6) . ?
C22C C23C 1.395(5) . ?
C22C H12 0.9300 . ?
C23C C24C 1.377(6) . ?
C23C H5 0.9300 . ?
C24C C25C 1.382(6) . ?
C24C N27C 1.481(5) . ?
C25C C26C 1.380(6) . ?
C25C H1C 0.9300 . ?
C26C H19 0.9300 . ?
N27C O29C 1.207(5) . ?
N27C O28C 1.235(5) . ?
C1D O5D 1.471(5) . ?
C1D C18D 1.500(8) . ?
C1D C6D 1.521(6) . ?
C1D C2D 1.536(7) . ?
C2D C3D 1.493(7) . ?
C2D H2JA 0.9700 . ?
C2D H2JB 0.9700 . ?
C3D C4D 1.502(7) . ?
C3D H2HA 0.9700 . ?
C3D H2HB 0.9700 . ?
C4D O17D 1.201(5) . ?
C4D O5D 1.342(5) . ?
C6D C9D 1.545(6) . ?
C6D C7D 1.555(8) . ?
C6D H2A 0.9800 . ?
C7D C8D 1.547(8) . ?
C7D H2OA 0.9700 . ?
C7D H2OB 0.9700 . ?
C8D C15D 1.524(7) . ?
C8D C16D 1.540(7) . ?
C8D C9D 1.545(9) . ?
C9D C10D 1.491(9) . ?
C9D H28 0.9800 . ?
C10D C11D 1.525(7) . ?
C10D H2LA 0.9700 . ?
C10D H2LB 0.9700 . ?
C11D C12D 1.462(10) . ?
C11D H2WA 0.9700 . ?
C11D H2WB 0.9700 . ?
C12D O13D 1.199(9) . ?
C12D C14D 1.495(10) . ?
C14D H33A 0.9600 . ?
C14D H33B 0.9600 . ?
C14D H33C 0.9600 . ?
C15D H32A 0.9600 . ?
C15D H32B 0.9600 . ?
C15D H32C 0.9600 . ?
C16D H30A 0.9600 . ?
C16D H30B 0.9600 . ?
C16D H30C 0.9600 . ?
C18D O19D 1.452(5) . ?
C18D H1VA 0.9700 . ?
C18D H1VB 0.9700 . ?
O19D C20D 1.336(6) . ?
C20D O30D 1.203(5) . ?
C20D C21D 1.499(6) . ?
C21D C26D 1.395(7) . ?
C21D C22D 1.396(6) . ?
C22D C23D 1.390(6) . ?
C22D H1L 0.9300 . ?
C23D C24D 1.374(7) . ?
C23D H1F 0.9300 . ?
C24D C25D 1.399(8) . ?
C24D N27D 1.474(7) . ?
C25D C26D 1.362(8) . ?
C25D H2C 0.9300 . ?
C26D H23 0.9300 . ?
N27D O29D 1.222(7) . ?
N27D O28D 1.237(7) . ?
