#------------------------------------------------------------------------------
#$Date: 2023-06-06 08:33:28 +0300 (Tue, 06 Jun 2023) $
#$Revision: 284381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022744.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022744
loop_
_publ_author_name
'Vinaya, ?'
'Anil Kumar, Haleyur G.'
'Mohan Kumar, Thaluru M.'
'Lakshmana, Beliyaiah'
'Basavaraju, Yeriyur B.'
'Yathirajan, Hemmige S.'
'Parkin, Sean'
_publ_section_title
;
 Syntheses, crystal structures and Hirshfeld surface analyses of four
 mol-ecular salts of amitriptynol.
;
_journal_coeditor_code           HB8061
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              451
_journal_page_last               457
_journal_paper_doi               10.1107/S2056989023003225
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C20 H26 N O +, C9 H9 O4 -, 3H2 O'
_chemical_formula_moiety         'C20 H26 N O +, C9 H9 O4 -, 3(H2 O)'
_chemical_formula_sum            'C29 H41 N O8'
_chemical_formula_weight         531.63
_chemical_name_common
;
Amitriptynolium 3,4-dimethoxybenzoate trihydrate
;
_chemical_name_systematic
'(3-{2-Hydroxytricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium 3,4-dimethoxybenzoate trihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2019/2 and CIFFIX'
_cell_angle_alpha                90
_cell_angle_beta                 108.238(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6750(3)
_cell_length_b                   55.2061(19)
_cell_length_c                   12.3988(4)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      74.41
_cell_measurement_theta_min      3.20
_cell_volume                     5639.7(3)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
APEX3 (Bruker, 2016)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELX (Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22593
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.509
_diffrn_reflns_theta_min         1.600
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.196
_refine_ls_abs_structure_details
;
Flack x obtained from 2935 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       0.00036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         9069
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+1.2839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                8333
_reflns_number_total             9069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8061sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2022743--2022746.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2022744
_cod_database_fobs_code          2022744
_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.
;
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.8097(2) 0.47166(3) 0.10132(14) 0.0261(4) Uani d 1 . .
H H1OA 0.728(5) 0.4647(6) 0.104(3) 0.050(11) Uiso d 1 . .
N N1A 0.9739(2) 0.42601(4) 0.47205(16) 0.0223(4) Uani d 1 . .
H H1NA 0.944(4) 0.4156(5) 0.404(3) 0.034(8) Uiso d 1 . .
C C1A 0.7195(3) 0.51236(4) 0.1267(2) 0.0254(5) Uani d 1 . .
C C2A 0.6083(3) 0.50919(5) 0.0187(2) 0.0338(6) Uani d 1 . .
H H2A 0.601812 0.493898 -0.017580 0.041 Uiso calc 1 . .
C C3A 0.5074(4) 0.52770(6) -0.0370(3) 0.0478(8) Uani d 1 . .
H H3A 0.431704 0.525070 -0.110150 0.057 Uiso calc 1 . .
C C4A 0.5177(4) 0.55017(6) 0.0150(3) 0.0520(9) Uani d 1 . .
H H4A 0.452519 0.563268 -0.023627 0.062 Uiso calc 1 . .
C C5A 0.6226(4) 0.55328(5) 0.1225(3) 0.0453(8) Uani d 1 . .
H H5A 0.625477 0.568544 0.158415 0.054 Uiso calc 1 . .
C C6A 0.7258(4) 0.53489(5) 0.1815(3) 0.0343(6) Uani d 1 . .
C C7A 0.8349(7) 0.5406(2) 0.3010(6) 0.0430(7) Uani d 0.723(8) A 1
H H7AA 0.774332 0.535915 0.353525 0.052 Uiso calc 0.723(8) A 1
H H7AB 0.847683 0.558391 0.306159 0.052 Uiso calc 0.723(8) A 1
C C8A 1.0040(6) 0.52974(10) 0.3483(4) 0.0412(10) Uani d 0.723(8) A 1
H H8AA 1.076644 0.542410 0.393608 0.049 Uiso calc 0.723(8) A 1
H H8AB 0.998948 0.516568 0.401305 0.049 Uiso calc 0.723(8) A 1
C C9A 1.0821(3) 0.51966(5) 0.2649(2) 0.0328(6) Uani d 1 . .
C C7A' 0.8294(15) 0.5414(5) 0.3009(13) 0.0430(7) Uani d 0.277(8) A 2
H H7AC 0.801921 0.558060 0.317951 0.052 Uiso calc 0.277(8) A 2
H H7AD 0.801849 0.530334 0.354952 0.052 Uiso calc 0.277(8) A 2
C C8A' 1.0098(13) 0.5400(2) 0.3200(11) 0.0412(10) Uani d 0.277(8) A 2
H H8AC 1.063586 0.539017 0.403067 0.049 Uiso calc 0.277(8) A 2
H H8AD 1.042800 0.555628 0.294696 0.049 Uiso calc 0.277(8) A 2
C C10A 1.2396(4) 0.52680(5) 0.2704(3) 0.0436(8) Uani d 1 . .
H H10A 1.289198 0.539784 0.319256 0.052 Uiso calc 1 . .
C C11A 1.3237(4) 0.51577(6) 0.2081(4) 0.0577(10) Uani d 1 . .
H H11A 1.430100 0.521015 0.213257 0.069 Uiso calc 1 . .
C C12A 1.2531(4) 0.49711(7) 0.1383(4) 0.0615(10) Uani d 1 . .
H H12A 1.309878 0.489321 0.093825 0.074 Uiso calc 1 . .
C C13A 1.0992(4) 0.48948(5) 0.1322(3) 0.0406(7) Uani d 1 . .
H H13A 1.052750 0.476225 0.084158 0.049 Uiso calc 1 . .
C C14A 1.0105(3) 0.50042(4) 0.1933(2) 0.0245(5) Uani d 1 . .
C C15A 0.8373(3) 0.49146(4) 0.17906(19) 0.0223(5) Uani d 1 . .
C C16A 0.8133(3) 0.48197(4) 0.2894(2) 0.0237(5) Uani d 1 . .
H H16A 0.828234 0.495479 0.344260 0.028 Uiso calc 1 . .
H H16B 0.700971 0.475870 0.272840 0.028 Uiso calc 1 . .
C C17A 0.9323(3) 0.46170(4) 0.3429(2) 0.0265(5) Uani d 1 . .
H H17A 0.928203 0.449175 0.284873 0.032 Uiso calc 1 . .
H H17B 1.043917 0.468334 0.369343 0.032 Uiso calc 1 . .
C C18A 0.8928(3) 0.45018(4) 0.44236(19) 0.0238(5) Uani d 1 . .
H H18A 0.929122 0.461037 0.509095 0.029 Uiso calc 1 . .
H H18B 0.773833 0.448128 0.422774 0.029 Uiso calc 1 . .
C C19A 0.9150(3) 0.41316(5) 0.5565(2) 0.0318(6) Uani d 1 . .
H H19A 0.796673 0.411542 0.527029 0.048 Uiso calc 1 . .
H H19B 0.944868 0.422393 0.627505 0.048 Uiso calc 1 . .
H H19C 0.964507 0.397033 0.570658 0.048 Uiso calc 1 . .
C C20A 1.1528(3) 0.42766(5) 0.5104(2) 0.0364(6) Uani d 1 . .
H H20A 1.189226 0.433926 0.448517 0.055 Uiso calc 1 . .
H H20B 1.199354 0.411546 0.532492 0.055 Uiso calc 1 . .
H H20C 1.188559 0.438616 0.575741 0.055 Uiso calc 1 . .
O O2A 0.9079(2) 0.39435(3) 0.29857(14) 0.0288(4) Uani d 1 . .
O O3A 0.6631(2) 0.40818(3) 0.28617(14) 0.0253(4) Uani d 1 . .
O O4A 0.8017(2) 0.32516(3) 0.01210(14) 0.0276(4) Uani d 1 . .
O O5A 0.4946(2) 0.32461(3) -0.08854(13) 0.0251(4) Uani d 1 . .
C C21A 0.7548(3) 0.39383(4) 0.25680(19) 0.0220(5) Uani d 1 . .
C C22A 0.6805(3) 0.37502(4) 0.16730(19) 0.0201(5) Uani d 1 . .
C C23A 0.7816(3) 0.35872(4) 0.13490(19) 0.0216(5) Uani d 1 . .
H H23A 0.895721 0.359291 0.170702 0.026 Uiso calc 1 . .
C C24A 0.7158(3) 0.34177(4) 0.05087(19) 0.0221(5) Uani d 1 . .
C C25A 0.5467(3) 0.34135(4) -0.00328(19) 0.0214(5) Uani d 1 . .
C C26A 0.4471(3) 0.35703(4) 0.0312(2) 0.0234(5) Uani d 1 . .
H H26A 0.332757 0.356322 -0.003274 0.028 Uiso calc 1 . .
C C27A 0.5145(3) 0.37388(4) 0.1167(2) 0.0230(5) Uani d 1 . .
H H27A 0.445821 0.384642 0.140285 0.028 Uiso calc 1 . .
C C28A 0.9746(3) 0.32550(5) 0.0603(2) 0.0296(6) Uani d 1 . .
H H28A 1.021890 0.313054 0.023889 0.044 Uiso calc 1 . .
H H28B 1.004536 0.322238 0.141968 0.044 Uiso calc 1 . .
H H28C 1.015872 0.341455 0.048111 0.044 Uiso calc 1 . .
C C29A 0.3318(3) 0.32681(5) -0.1622(2) 0.0328(6) Uani d 1 . .
H H29A 0.311686 0.343562 -0.189141 0.049 Uiso calc 1 . .
H H29B 0.256278 0.322455 -0.120829 0.049 Uiso calc 1 . .
H H29C 0.315510 0.315935 -0.227306 0.049 Uiso calc 1 . .
O O2B 0.0055(2) 0.35198(3) 0.65098(13) 0.0255(4) Uani d 1 . .
O O3B -0.2199(2) 0.35121(3) 0.69922(14) 0.0276(4) Uani d 1 . .
O O4B 0.2120(2) 0.42401(3) 1.06985(13) 0.0252(4) Uani d 1 . .
O O5B 0.35057(19) 0.41657(3) 0.91879(13) 0.0240(4) Uani d 1 . .
C C21B -0.0785(3) 0.35866(4) 0.71262(19) 0.0221(5) Uani d 1 . .
C C22B -0.0065(3) 0.37649(4) 0.80631(18) 0.0203(5) Uani d 1 . .
C C23B 0.1409(3) 0.38828(4) 0.81467(19) 0.0204(5) Uani d 1 . .
H H23B 0.193726 0.385270 0.759468 0.024 Uiso calc 1 . .
C C24B 0.2089(3) 0.40417(4) 0.90259(19) 0.0192(5) Uani d 1 . .
C C25B 0.1319(3) 0.40846(4) 0.98534(19) 0.0218(5) Uani d 1 . .
C C26B -0.0135(3) 0.39715(4) 0.9766(2) 0.0241(5) Uani d 1 . .
H H26B -0.066450 0.400164 1.031777 0.029 Uiso calc 1 . .
C C27B -0.0826(3) 0.38130(4) 0.8868(2) 0.0240(5) Uani d 1 . .
H H27B -0.183243 0.373717 0.880850 0.029 Uiso calc 1 . .
C C28B 0.4461(3) 0.41039(5) 0.8472(2) 0.0284(5) Uani d 1 . .
H H28D 0.386712 0.414694 0.768475 0.043 Uiso calc 1 . .
H H28E 0.468079 0.392938 0.852269 0.043 Uiso calc 1 . .
H H28F 0.548977 0.419289 0.871932 0.043 Uiso calc 1 . .
C C29B 0.1497(4) 0.42658(5) 1.1636(2) 0.0327(6) Uani d 1 . .
H H29D 0.040051 0.433412 1.136581 0.049 Uiso calc 1 . .
H H29E 0.220504 0.437408 1.220407 0.049 Uiso calc 1 . .
H H29F 0.146086 0.410670 1.197751 0.049 Uiso calc 1 . .
O O1B -0.0088(2) 0.27936(3) 0.84148(14) 0.0249(4) Uani d 1 . .
H H1OB -0.099(5) 0.2875(6) 0.828(3) 0.049(10) Uiso d 1 . .
N N1B -0.1886(2) 0.32466(4) 0.47886(16) 0.0226(4) Uani d 1 . .
H H1NB -0.124(3) 0.3328(5) 0.550(2) 0.021(6) Uiso d 1 . .
C C1B -0.0970(3) 0.23739(4) 0.8230(2) 0.0226(5) Uani d 1 . .
C C2B -0.1097(3) 0.24038(5) 0.9320(2) 0.0280(5) Uani d 1 . .
H H2B -0.087797 0.255825 0.967240 0.034 Uiso calc 1 . .
C C3B -0.1532(3) 0.22148(5) 0.9899(2) 0.0353(6) Uani d 1 . .
H H3B -0.161545 0.224032 1.063669 0.042 Uiso calc 1 . .
C C4B -0.1845(3) 0.19891(5) 0.9399(3) 0.0364(7) Uani d 1 . .
H H4B -0.212209 0.185725 0.979475 0.044 Uiso calc 1 . .
C C5B -0.1751(3) 0.19572(5) 0.8317(2) 0.0343(6) Uani d 1 . .
H H5B -0.198988 0.180227 0.797139 0.041 Uiso calc 1 . .
C C6B -0.1315(3) 0.21454(4) 0.7710(2) 0.0271(5) Uani d 1 . .
C C7B -0.1254(7) 0.20877(14) 0.6523(4) 0.0334(6) Uani d 0.794(10) B 1
H H7BA -0.234262 0.212447 0.598930 0.040 Uiso calc 0.794(10) B 1
H H7BB -0.110401 0.191034 0.649269 0.040 Uiso calc 0.794(10) B 1
C C8B -0.0001(4) 0.22072(10) 0.6031(3) 0.0308(9) Uani d 0.794(10) B 1
H H8BA 0.039106 0.208199 0.560842 0.037 Uiso calc 0.794(10) B 1
H H8BB -0.057133 0.233197 0.547578 0.037 Uiso calc 0.794(10) B 1
C C9B 0.1457(3) 0.23241(5) 0.6868(2) 0.0273(5) Uani d 1 . .
C C7B' -0.136(2) 0.2077(5) 0.6516(14) 0.0334(6) Uani d 0.206(10) B 2
H H7BC -0.218932 0.217595 0.596256 0.040 Uiso calc 0.206(10) B 2
H H7BD -0.167884 0.190459 0.637791 0.040 Uiso calc 0.206(10) B 2
C C8B' 0.0286(17) 0.2115(3) 0.6328(14) 0.0308(9) Uani d 0.206(10) B 2
H H8BC 0.006565 0.212792 0.549693 0.037 Uiso calc 0.206(10) B 2
H H8BD 0.090553 0.196284 0.656675 0.037 Uiso calc 0.206(10) B 2
C C10B 0.2992(3) 0.22630(5) 0.6836(2) 0.0302(6) Uani d 1 . .
H H10B 0.310033 0.213517 0.635197 0.036 Uiso calc 1 . .
C C11B 0.4373(3) 0.23822(5) 0.7488(3) 0.0372(7) Uani d 1 . .
H H11B 0.541280 0.233658 0.745478 0.045 Uiso calc 1 . .
C C12B 0.4212(3) 0.25691(5) 0.8188(3) 0.0401(7) Uani d 1 . .
H H12B 0.514461 0.265297 0.864353 0.048 Uiso calc 1 . .
C C13B 0.2683(3) 0.26334(5) 0.8221(2) 0.0302(6) Uani d 1 . .
H H13B 0.258570 0.276233 0.870363 0.036 Uiso calc 1 . .
C C14B 0.1286(3) 0.25148(4) 0.75701(19) 0.0217(5) Uani d 1 . .
C C15B -0.0369(3) 0.25886(4) 0.76773(19) 0.0213(5) Uani d 1 . .
C C16B -0.1633(3) 0.26664(4) 0.65459(19) 0.0218(5) Uani d 1 . .
H H16C -0.190054 0.252546 0.602651 0.026 Uiso calc 1 . .
H H16D -0.264023 0.271806 0.669456 0.026 Uiso calc 1 . .
C C17B -0.1019(3) 0.28741(4) 0.5966(2) 0.0235(5) Uani d 1 . .
H H17C -0.034510 0.298558 0.655019 0.028 Uiso calc 1 . .
H H17D -0.033210 0.280764 0.553196 0.028 Uiso calc 1 . .
C C18B -0.2434(3) 0.30135(4) 0.51667(19) 0.0218(5) Uani d 1 . .
H H18C -0.296440 0.291225 0.449361 0.026 Uiso calc 1 . .
H H18D -0.324476 0.304823 0.555782 0.026 Uiso calc 1 . .
C C19B -0.3287(3) 0.34098(5) 0.4246(2) 0.0295(5) Uani d 1 . .
H H19D -0.288277 0.356619 0.407438 0.044 Uiso calc 1 . .
H H19E -0.392125 0.343457 0.476692 0.044 Uiso calc 1 . .
H H19F -0.397610 0.333581 0.354196 0.044 Uiso calc 1 . .
C C20B -0.0901(3) 0.32096(5) 0.4014(2) 0.0323(6) Uani d 1 . .
H H20D -0.157237 0.313348 0.330950 0.048 Uiso calc 1 . .
H H20E 0.002483 0.310452 0.438230 0.048 Uiso calc 1 . .
H H20F -0.050527 0.336639 0.383928 0.048 Uiso calc 1 . .
O O1W 0.4417(3) 0.39328(4) 0.39210(18) 0.0413(5) Uani d 1 . .
H H1W1 0.504(4) 0.3966(6) 0.357(2) 0.052(9) Uiso d 1 . .
H H2W1 0.489(4) 0.3906(7) 0.4585(16) 0.074(11) Uiso d 1 . .
O O2W 0.1734(2) 0.36400(3) 0.33118(17) 0.0338(4) Uani d 1 . .
H H1W2 0.096(3) 0.3738(5) 0.315(3) 0.058(10) Uiso d 1 . .
H H2W2 0.255(3) 0.3723(6) 0.338(4) 0.081(11) Uiso d 1 . .
O O3W 0.5334(3) 0.38545(4) 0.62643(19) 0.0413(5) Uani d 1 . .
H H1W3 0.609(4) 0.3755(7) 0.649(4) 0.091(13) Uiso d 1 . .
H H2W3 0.451(3) 0.3769(7) 0.608(4) 0.103(14) Uiso d 1 . .
O O4W 0.2519(3) 0.36026(7) 0.5651(2) 0.0731(9) Uani d 1 . .
H H1W4 0.185(4) 0.3580(9) 0.598(3) 0.086(13) Uiso d 1 . .
H H2W4 0.209(5) 0.3598(9) 0.4968(15) 0.103(14) Uiso d 1 . .
O O5W 0.5522(2) 0.44426(4) 0.11870(17) 0.0382(5) Uani d 1 . .
H H1W5 0.467(3) 0.4390(6) 0.072(2) 0.059(10) Uiso d 1 . .
H H2W5 0.576(4) 0.4335(5) 0.168(2) 0.066(10) Uiso d 1 . .
O O6W -0.2896(2) 0.30734(3) 0.78184(16) 0.0319(4) Uani d 1 . .
H H1W6 -0.320(4) 0.3101(6) 0.838(2) 0.053(9) Uiso d 1 . .
H H2W6 -0.258(4) 0.3206(4) 0.765(3) 0.048(9) Uiso d 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15A O1A H1OA . . 107(3) ?
C20A N1A C19A . . 111.2(2) ?
C20A N1A C18A . . 112.9(2) ?
C19A N1A C18A . . 111.13(19) ?
C20A N1A H1NA . . 106.2(18) ?
C19A N1A H1NA . . 105.8(17) ?
C18A N1A H1NA . . 109.2(17) ?
C2A C1A C6A . . 118.9(2) ?
C2A C1A C15A . . 118.5(2) ?
C6A C1A C15A . . 122.4(2) ?
C3A C2A C1A . . 121.8(3) ?
C3A C2A H2A . . 119.1 ?
C1A C2A H2A . . 119.1 ?
C2A C3A C4A . . 119.4(3) ?
C2A C3A H3A . . 120.3 ?
C4A C3A H3A . . 120.3 ?
C5A C4A C3A . . 119.4(3) ?
C5A C4A H4A . . 120.3 ?
C3A C4A H4A . . 120.3 ?
C4A C5A C6A . . 122.7(3) ?
C4A C5A H5A . . 118.7 ?
C6A C5A H5A . . 118.7 ?
C5A C6A C1A . . 117.8(3) ?
C5A C6A C7A' . . 115.2(9) ?
C1A C6A C7A' . . 127.0(9) ?
C5A C6A C7A . . 117.5(4) ?
C1A C6A C7A . . 124.7(4) ?
C6A C7A C8A . . 121.7(4) ?
C6A C7A H7AA . . 106.9 ?
C8A C7A H7AA . . 106.9 ?
C6A C7A H7AB . . 106.9 ?
C8A C7A H7AB . . 106.9 ?
H7AA C7A H7AB . . 106.7 ?
C9A C8A C7A . . 117.8(4) ?
C9A C8A H8AA . . 107.9 ?
C7A C8A H8AA . . 107.9 ?
C9A C8A H8AB . . 107.9 ?
C7A C8A H8AB . . 107.9 ?
H8AA C8A H8AB . . 107.2 ?
C14A C9A C10A . . 118.5(3) ?
C14A C9A C8A . . 120.6(3) ?
C10A C9A C8A . . 120.2(3) ?
C14A C9A C8A' . . 132.1(5) ?
C10A C9A C8A' . . 107.3(5) ?
C8A' C7A' C6A . . 114.3(10) ?
C8A' C7A' H7AC . . 108.7 ?
C6A C7A' H7AC . . 108.7 ?
C8A' C7A' H7AD . . 108.7 ?
C6A C7A' H7AD . . 108.7 ?
H7AC C7A' H7AD . . 107.6 ?
C7A' C8A' C9A . . 120.7(9) ?
C7A' C8A' H8AC . . 107.1 ?
C9A C8A' H8AC . . 107.1 ?
C7A' C8A' H8AD . . 107.1 ?
C9A C8A' H8AD . . 107.1 ?
H8AC C8A' H8AD . . 106.8 ?
C11A C10A C9A . . 122.3(3) ?
C11A C10A H10A . . 118.9 ?
C9A C10A H10A . . 118.9 ?
C10A C11A C12A . . 119.0(3) ?
C10A C11A H11A . . 120.5 ?
C12A C11A H11A . . 120.5 ?
C11A C12A C13A . . 120.1(3) ?
C11A C12A H12A . . 119.9 ?
C13A C12A H12A . . 119.9 ?
C14A C13A C12A . . 122.3(3) ?
C14A C13A H13A . . 118.9 ?
C12A C13A H13A . . 118.9 ?
C13A C14A C9A . . 117.9(2) ?
C13A C14A C15A . . 119.3(2) ?
C9A C14A C15A . . 122.7(2) ?
O1A C15A C14A . . 105.94(19) ?
O1A C15A C16A . . 107.40(19) ?
C14A C15A C16A . . 114.0(2) ?
O1A C15A C1A . . 109.87(19) ?
C14A C15A C1A . . 107.60(19) ?
C16A C15A C1A . . 111.86(19) ?
C17A C16A C15A . . 111.99(19) ?
C17A C16A H16A . . 109.2 ?
C15A C16A H16A . . 109.2 ?
C17A C16A H16B . . 109.2 ?
C15A C16A H16B . . 109.2 ?
H16A C16A H16B . . 107.9 ?
C18A C17A C16A . . 111.4(2) ?
C18A C17A H17A . . 109.3 ?
C16A C17A H17A . . 109.3 ?
C18A C17A H17B . . 109.3 ?
C16A C17A H17B . . 109.3 ?
H17A C17A H17B . . 108.0 ?
N1A C18A C17A . . 111.35(19) ?
N1A C18A H18A . . 109.4 ?
C17A C18A H18A . . 109.4 ?
N1A C18A H18B . . 109.4 ?
C17A C18A H18B . . 109.4 ?
H18A C18A H18B . . 108.0 ?
N1A C19A H19A . . 109.5 ?
N1A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
N1A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
N1A C20A H20A . . 109.5 ?
N1A C20A H20B . . 109.5 ?
H20A C20A H20B . . 109.5 ?
N1A C20A H20C . . 109.5 ?
H20A C20A H20C . . 109.5 ?
H20B C20A H20C . . 109.5 ?
C24A O4A C28A . . 117.51(19) ?
C25A O5A C29A . . 117.25(19) ?
O3A C21A O2A . . 123.1(2) ?
O3A C21A C22A . . 119.0(2) ?
O2A C21A C22A . . 117.9(2) ?
C27A C22A C23A . . 119.9(2) ?
C27A C22A C21A . . 120.7(2) ?
C23A C22A C21A . . 119.4(2) ?
C24A C23A C22A . . 120.2(2) ?
C24A C23A H23A . . 119.9 ?
C22A C23A H23A . . 119.9 ?
O4A C24A C23A . . 125.4(2) ?
O4A C24A C25A . . 115.1(2) ?
C23A C24A C25A . . 119.5(2) ?
O5A C25A C26A . . 125.0(2) ?
O5A C25A C24A . . 115.0(2) ?
C26A C25A C24A . . 120.0(2) ?
C25A C26A C27A . . 119.9(2) ?
C25A C26A H26A . . 120.0 ?
C27A C26A H26A . . 120.0 ?
C22A C27A C26A . . 120.4(2) ?
C22A C27A H27A . . 119.8 ?
C26A C27A H27A . . 119.8 ?
O4A C28A H28A . . 109.5 ?
O4A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
O4A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
O5A C29A H29A . . 109.5 ?
O5A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
O5A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
C25B O4B C29B . . 117.04(19) ?
C24B O5B C28B . . 117.26(18) ?
O3B C21B O2B . . 123.3(2) ?
O3B C21B C22B . . 118.1(2) ?
O2B C21B C22B . . 118.7(2) ?
C27B C22B C23B . . 119.0(2) ?
C27B C22B C21B . . 120.5(2) ?
C23B C22B C21B . . 120.5(2) ?
C24B C23B C22B . . 120.4(2) ?
C24B C23B H23B . . 119.8 ?
C22B C23B H23B . . 119.8 ?
O5B C24B C23B . . 125.3(2) ?
O5B C24B C25B . . 114.74(19) ?
C23B C24B C25B . . 120.0(2) ?
O4B C25B C26B . . 125.3(2) ?
O4B C25B C24B . . 115.0(2) ?
C26B C25B C24B . . 119.8(2) ?
C25B C26B C27B . . 120.0(2) ?
C25B C26B H26B . . 120.0 ?
C27B C26B H26B . . 120.0 ?
C22B C27B C26B . . 120.9(2) ?
C22B C27B H27B . . 119.6 ?
C26B C27B H27B . . 119.6 ?
O5B C28B H28D . . 109.5 ?
O5B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
O5B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
O4B C29B H29D . . 109.5 ?
O4B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
O4B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
C15B O1B H1OB . . 109(2) ?
C20B N1B C19B . . 110.10(19) ?
C20B N1B C18B . . 112.79(19) ?
C19B N1B C18B . . 111.48(19) ?
C20B N1B H1NB . . 110.7(15) ?
C19B N1B H1NB . . 106.4(15) ?
C18B N1B H1NB . . 105.1(15) ?
C2B C1B C6B . . 118.6(2) ?
C2B C1B C15B . . 118.6(2) ?
C6B C1B C15B . . 122.7(2) ?
C3B C2B C1B . . 121.9(3) ?
C3B C2B H2B . . 119.0 ?
C1B C2B H2B . . 119.0 ?
C4B C3B C2B . . 119.6(3) ?
C4B C3B H3B . . 120.2 ?
C2B C3B H3B . . 120.2 ?
C3B C4B C5B . . 119.3(3) ?
C3B C4B H4B . . 120.4 ?
C5B C4B H4B . . 120.4 ?
C4B C5B C6B . . 122.3(3) ?
C4B C5B H5B . . 118.8 ?
C6B C5B H5B . . 118.8 ?
C5B C6B C1B . . 118.3(2) ?
C5B C6B C7B' . . 114.2(9) ?
C1B C6B C7B' . . 127.5(10) ?
C5B C6B C7B . . 117.4(3) ?
C1B C6B C7B . . 124.4(3) ?
C6B C7B C8B . . 122.1(3) ?
C6B C7B H7BA . . 106.8 ?
C8B C7B H7BA . . 106.8 ?
C6B C7B H7BB . . 106.8 ?
C8B C7B H7BB . . 106.8 ?
H7BA C7B H7BB . . 106.6 ?
C9B C8B C7B . . 116.9(3) ?
C9B C8B H8BA . . 108.1 ?
C7B C8B H8BA . . 108.1 ?
C9B C8B H8BB . . 108.1 ?
C7B C8B H8BB . . 108.1 ?
H8BA C8B H8BB . . 107.3 ?
C10B C9B C14B . . 119.3(2) ?
C10B C9B C8B . . 118.9(3) ?
C14B C9B C8B . . 121.3(3) ?
C10B C9B C8B' . . 108.2(6) ?
C14B C9B C8B' . . 130.3(5) ?
C6B C7B' C8B' . . 112.0(11) ?
C6B C7B' H7BC . . 109.2 ?
C8B' C7B' H7BC . . 109.2 ?
C6B C7B' H7BD . . 109.2 ?
C8B' C7B' H7BD . . 109.2 ?
H7BC C7B' H7BD . . 107.9 ?
C7B' C8B' C9B . . 123.6(10) ?
C7B' C8B' H8BC . . 106.4 ?
C9B C8B' H8BC . . 106.4 ?
C7B' C8B' H8BD . . 106.4 ?
C9B C8B' H8BD . . 106.4 ?
H8BC C8B' H8BD . . 106.5 ?
C11B C10B C9B . . 122.1(3) ?
C11B C10B H10B . . 118.9 ?
C9B C10B H10B . . 118.9 ?
C12B C11B C10B . . 118.8(3) ?
C12B C11B H11B . . 120.6 ?
C10B C11B H11B . . 120.6 ?
C11B C12B C13B . . 119.7(3) ?
C11B C12B H12B . . 120.2 ?
C13B C12B H12B . . 120.2 ?
C12B C13B C14B . . 122.0(3) ?
C12B C13B H13B . . 119.0 ?
C14B C13B H13B . . 119.0 ?
C13B C14B C9B . . 118.1(2) ?
C13B C14B C15B . . 119.5(2) ?
C9B C14B C15B . . 122.4(2) ?
O1B C15B C14B . . 106.77(19) ?
O1B C15B C1B . . 109.81(19) ?
C14B C15B C1B . . 106.86(18) ?
O1B C15B C16B . . 106.96(18) ?
C14B C15B C16B . . 114.27(19) ?
C1B C15B C16B . . 112.01(19) ?
C17B C16B C15B . . 112.40(19) ?
C17B C16B H16C . . 109.1 ?
C15B C16B H16C . . 109.1 ?
C17B C16B H16D . . 109.1 ?
C15B C16B H16D . . 109.1 ?
H16C C16B H16D . . 107.9 ?
C18B C17B C16B . . 110.81(19) ?
C18B C17B H17C . . 109.5 ?
C16B C17B H17C . . 109.5 ?
C18B C17B H17D . . 109.5 ?
C16B C17B H17D . . 109.5 ?
H17C C17B H17D . . 108.1 ?
N1B C18B C17B . . 111.57(19) ?
N1B C18B H18C . . 109.3 ?
C17B C18B H18C . . 109.3 ?
N1B C18B H18D . . 109.3 ?
C17B C18B H18D . . 109.3 ?
H18C C18B H18D . . 108.0 ?
N1B C19B H19D . . 109.5 ?
N1B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
N1B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
N1B C20B H20D . . 109.5 ?
N1B C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
N1B C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
H1W1 O1W H2W1 . . 112(3) ?
H1W2 O2W H2W2 . . 105(3) ?
H1W3 O3W H2W3 . . 104(3) ?
H1W4 O4W H2W4 . . 111(3) ?
H1W5 O5W H2W5 . . 103(3) ?
H1W6 O6W H2W6 . . 106(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C15A . 1.427(3) ?
O1A H1OA . 0.82(4) ?
N1A C20A . 1.477(3) ?
N1A C19A . 1.481(3) ?
N1A C18A . 1.500(3) ?
N1A H1NA . 0.99(3) ?
C1A C2A . 1.395(4) ?
C1A C6A . 1.410(4) ?
C1A C15A . 1.543(3) ?
C2A C3A . 1.381(4) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.388(5) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.369(5) ?
C4A H4A . 0.9500 ?
C5A C6A . 1.399(4) ?
C5A H5A . 0.9500 ?
C6A C7A' . 1.514(11) ?
C6A C7A . 1.520(6) ?
C7A C8A . 1.522(7) ?
C7A H7AA . 0.9900 ?
C7A H7AB . 0.9900 ?
C8A C9A . 1.509(5) ?
C8A H8AA . 0.9900 ?
C8A H8AB . 0.9900 ?
C9A C14A . 1.399(4) ?
C9A C10A . 1.403(4) ?
C9A C8A' . 1.546(9) ?
C7A' C8A' . 1.509(12) ?
C7A' H7AC . 0.9900 ?
C7A' H7AD . 0.9900 ?
C8A' H8AC . 0.9900 ?
C8A' H8AD . 0.9900 ?
C10A C11A . 1.361(5) ?
C10A H10A . 0.9500 ?
C11A C12A . 1.362(5) ?
C11A H11A . 0.9500 ?
C12A C13A . 1.379(4) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.376(4) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.539(3) ?
C15A C16A . 1.539(3) ?
C16A C17A . 1.526(3) ?
C16A H16A . 0.9900 ?
C16A H16B . 0.9900 ?
C17A C18A . 1.520(3) ?
C17A H17A . 0.9900 ?
C17A H17B . 0.9900 ?
C18A H18A . 0.9900 ?
C18A H18B . 0.9900 ?
C19A H19A . 0.9800 ?
C19A H19B . 0.9800 ?
C19A H19C . 0.9800 ?
C20A H20A . 0.9800 ?
C20A H20B . 0.9800 ?
C20A H20C . 0.9800 ?
O2A C21A . 1.266(3) ?
O3A C21A . 1.254(3) ?
O4A C24A . 1.361(3) ?
O4A C28A . 1.430(3) ?
O5A C25A . 1.370(3) ?
O5A C29A . 1.427(3) ?
C21A C22A . 1.509(3) ?
C22A C27A . 1.381(3) ?
C22A C23A . 1.401(3) ?
C23A C24A . 1.383(3) ?
C23A H23A . 0.9500 ?
C24A C25A . 1.409(3) ?
C25A C26A . 1.382(3) ?
C26A C27A . 1.394(3) ?
C26A H26A . 0.9500 ?
C27A H27A . 0.9500 ?
C28A H28A . 0.9800 ?
C28A H28B . 0.9800 ?
C28A H28C . 0.9800 ?
C29A H29A . 0.9800 ?
C29A H29B . 0.9800 ?
C29A H29C . 0.9800 ?
O2B C21B . 1.265(3) ?
O3B C21B . 1.255(3) ?
O4B C25B . 1.364(3) ?
O4B C29B . 1.433(3) ?
O5B C24B . 1.366(3) ?
O5B C28B . 1.432(3) ?
C21B C22B . 1.501(3) ?
C22B C27B . 1.384(3) ?
C22B C23B . 1.409(3) ?
C23B C24B . 1.380(3) ?
C23B H23B . 0.9500 ?
C24B C25B . 1.408(3) ?
C25B C26B . 1.381(3) ?
C26B C27B . 1.396(3) ?
C26B H26B . 0.9500 ?
C27B H27B . 0.9500 ?
C28B H28D . 0.9800 ?
C28B H28E . 0.9800 ?
C28B H28F . 0.9800 ?
C29B H29D . 0.9800 ?
C29B H29E . 0.9800 ?
C29B H29F . 0.9800 ?
O1B C15B . 1.427(3) ?
O1B H1OB . 0.87(4) ?
N1B C20B . 1.486(3) ?
N1B C19B . 1.493(3) ?
N1B C18B . 1.497(3) ?
N1B H1NB . 0.99(3) ?
C1B C2B . 1.399(3) ?
C1B C6B . 1.406(3) ?
C1B C15B . 1.540(3) ?
C2B C3B . 1.385(4) ?
C2B H2B . 0.9500 ?
C3B C4B . 1.380(4) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.380(4) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.403(4) ?
C5B H5B . 0.9500 ?
C6B C7B' . 1.517(11) ?
C6B C7B . 1.523(5) ?
C7B C8B . 1.551(5) ?
C7B H7BA . 0.9900 ?
C7B H7BB . 0.9900 ?
C8B C9B . 1.506(4) ?
C8B H8BA . 0.9900 ?
C8B H8BB . 0.9900 ?
C9B C10B . 1.387(4) ?
C9B C14B . 1.404(3) ?
C9B C8B' . 1.545(10) ?
C7B' C8B' . 1.531(12) ?
C7B' H7BC . 0.9900 ?
C7B' H7BD . 0.9900 ?
C8B' H8BC . 0.9900 ?
C8B' H8BD . 0.9900 ?
C10B C11B . 1.384(4) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.383(4) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.386(4) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.392(3) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.538(3) ?
C15B C16B . 1.546(3) ?
C16B C17B . 1.535(3) ?
C16B H16C . 0.9900 ?
C16B H16D . 0.9900 ?
C17B C18B . 1.523(3) ?
C17B H17C . 0.9900 ?
C17B H17D . 0.9900 ?
C18B H18C . 0.9900 ?
C18B H18D . 0.9900 ?
C19B H19D . 0.9800 ?
C19B H19E . 0.9800 ?
C19B H19F . 0.9800 ?
C20B H20D . 0.9800 ?
C20B H20E . 0.9800 ?
C20B H20F . 0.9800 ?
O1W H1W1 . 0.815(16) ?
O1W H2W1 . 0.810(16) ?
O2W H1W2 . 0.833(16) ?
O2W H2W2 . 0.826(17) ?
O3W H1W3 . 0.831(17) ?
O3W H2W3 . 0.825(17) ?
O4W H1W4 . 0.823(17) ?
O4W H2W4 . 0.812(17) ?
O5W H1W5 . 0.834(16) ?
O5W H2W5 . 0.829(16) ?
O6W H1W6 . 0.835(16) ?
O6W H2W6 . 0.832(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1A H1OA O5W . 0.82(4) 1.95(4) 2.762(3) 172(4) yes
N1A H1NA O2A . 0.99(3) 1.71(3) 2.690(3) 172(3) yes
N1A H1NA O3A . 0.99(3) 2.45(3) 3.108(3) 124(2) yes
C16A H16B O5W . 0.99 2.61 3.308(3) 127.5 yes
C23A H23A O2W 1_655 0.95 2.61 3.519(3) 159.4 yes
O1B H1OB O6W . 0.87(4) 1.91(4) 2.781(3) 173(3) yes
N1B H1NB O2B . 0.99(3) 1.75(3) 2.723(3) 165(2) yes
N1B H1NB O3B . 0.99(3) 2.48(3) 3.186(3) 128(2) yes
C16B H16D O6W . 0.99 2.46 3.134(3) 125.3 yes
O1W H1W1 O3A . 0.815(16) 1.960(18) 2.770(3) 172(4) yes
O1W H2W1 O3W . 0.810(16) 2.016(18) 2.795(3) 161(4) yes
O2W H1W2 O2A 1_455 0.833(16) 1.949(17) 2.773(3) 170(4) yes
O2W H2W2 O1W . 0.826(17) 1.93(2) 2.738(3) 166(4) yes
O3W H1W3 O3B 1_655 0.831(17) 1.955(17) 2.785(3) 178(5) yes
O3W H2W3 O4W . 0.825(17) 1.883(17) 2.705(4) 174(5) yes
O4W H1W4 O2B . 0.823(17) 1.893(19) 2.708(3) 171(4) yes
O4W H2W4 O2W . 0.812(17) 1.99(2) 2.771(3) 160(4) yes
O5W H1W5 O4B 1_554 0.834(16) 2.36(3) 3.035(3) 138(3) yes
O5W H1W5 O5B 1_554 0.834(16) 2.23(2) 2.971(2) 149(3) yes
O5W H2W5 O3A . 0.829(16) 1.996(17) 2.820(3) 173(4) yes
O6W H1W6 O4A 1_456 0.835(16) 2.24(3) 2.886(2) 134(3) yes
O6W H1W6 O5A 1_456 0.835(16) 2.23(2) 2.980(3) 150(3) yes
O6W H2W6 O3B . 0.832(16) 1.947(17) 2.769(3) 169(3) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . 1.6(4) ?
C15A C1A C2A C3A . . . . -175.1(2) ?
C1A C2A C3A C4A . . . . 0.8(4) ?
C2A C3A C4A C5A . . . . -2.8(4) ?
C3A C4A C5A C6A . . . . 2.5(4) ?
C4A C5A C6A C1A . . . . -0.1(4) ?
C4A C5A C6A C7A' . . . . -178.1(10) ?
C4A C5A C6A C7A . . . . -179.2(5) ?
C2A C1A C6A C5A . . . . -1.9(4) ?
C15A C1A C6A C5A . . . . 174.7(2) ?
C2A C1A C6A C7A' . . . . 175.8(11) ?
C15A C1A C6A C7A' . . . . -7.6(12) ?
C2A C1A C6A C7A . . . . 177.1(5) ?
C15A C1A C6A C7A . . . . -6.3(6) ?
C5A C6A C7A C8A . . . . -146.0(7) ?
C1A C6A C7A C8A . . . . 35.0(12) ?
C6A C7A C8A C9A . . . . 18.7(12) ?
C7A C8A C9A C14A . . . . -61.2(7) ?
C7A C8A C9A C10A . . . . 128.9(6) ?
C5A C6A C7A' C8A' . . . . -119.5(15) ?
C1A C6A C7A' C8A' . . . . 63(2) ?
C6A C7A' C8A' C9A . . . . -38(3) ?
C14A C9A C8A' C7A' . . . . 1(2) ?
C10A C9A C8A' C7A' . . . . 163.6(15) ?
C14A C9A C10A C11A . . . . 0.4(4) ?
C8A C9A C10A C11A . . . . 170.5(4) ?
C8A' C9A C10A C11A . . . . -165.2(6) ?
C9A C10A C11A C12A . . . . -0.2(5) ?
C10A C11A C12A C13A . . . . -0.6(6) ?
C11A C12A C13A C14A . . . . 1.2(6) ?
C12A C13A C14A C9A . . . . -1.0(5) ?
C12A C13A C14A C15A . . . . 178.0(3) ?
C10A C9A C14A C13A . . . . 0.2(4) ?
C8A C9A C14A C13A . . . . -169.9(3) ?
C8A' C9A C14A C13A . . . . 161.6(8) ?
C10A C9A C14A C15A . . . . -178.8(2) ?
C8A C9A C14A C15A . . . . 11.2(4) ?
C8A' C9A C14A C15A . . . . -17.4(9) ?
C13A C14A C15A O1A . . . . 1.9(3) ?
C9A C14A C15A O1A . . . . -179.2(2) ?
C13A C14A C15A C16A . . . . 119.7(3) ?
C9A C14A C15A C16A . . . . -61.3(3) ?
C13A C14A C15A C1A . . . . -115.6(3) ?
C9A C14A C15A C1A . . . . 63.3(3) ?
C2A C1A C15A O1A . . . . 0.7(3) ?
C6A C1A C15A O1A . . . . -175.9(2) ?
C2A C1A C15A C14A . . . . 115.6(2) ?
C6A C1A C15A C14A . . . . -61.0(3) ?
C2A C1A C15A C16A . . . . -118.4(2) ?
C6A C1A C15A C16A . . . . 64.9(3) ?
O1A C15A C16A C17A . . . . 60.7(3) ?
C14A C15A C16A C17A . . . . -56.3(3) ?
C1A C15A C16A C17A . . . . -178.7(2) ?
C15A C16A C17A C18A . . . . -172.24(19) ?
C20A N1A C18A C17A . . . . 63.2(3) ?
C19A N1A C18A C17A . . . . -171.1(2) ?
C16A C17A C18A N1A . . . . 162.68(19) ?
O3A C21A C22A C27A . . . . 1.3(3) ?
O2A C21A C22A C27A . . . . -178.6(2) ?
O3A C21A C22A C23A . . . . -179.2(2) ?
O2A C21A C22A C23A . . . . 0.9(3) ?
C27A C22A C23A C24A . . . . 1.2(3) ?
C21A C22A C23A C24A . . . . -178.3(2) ?
C28A O4A C24A C23A . . . . -1.4(3) ?
C28A O4A C24A C25A . . . . 177.2(2) ?
C22A C23A C24A O4A . . . . 179.7(2) ?
C22A C23A C24A C25A . . . . 1.2(3) ?
C29A O5A C25A C26A . . . . 13.6(3) ?
C29A O5A C25A C24A . . . . -166.7(2) ?
O4A C24A C25A O5A . . . . -1.3(3) ?
C23A C24A C25A O5A . . . . 177.3(2) ?
O4A C24A C25A C26A . . . . 178.4(2) ?
C23A C24A C25A C26A . . . . -3.0(3) ?
O5A C25A C26A C27A . . . . -177.9(2) ?
C24A C25A C26A C27A . . . . 2.4(3) ?
C23A C22A C27A C26A . . . . -1.8(3) ?
C21A C22A C27A C26A . . . . 177.7(2) ?
C25A C26A C27A C22A . . . . 0.0(3) ?
O3B C21B C22B C27B . . . . 10.7(3) ?
O2B C21B C22B C27B . . . . -169.5(2) ?
O3B C21B C22B C23B . . . . -170.3(2) ?
O2B C21B C22B C23B . . . . 9.5(3) ?
C27B C22B C23B C24B . . . . 0.7(3) ?
C21B C22B C23B C24B . . . . -178.3(2) ?
C28B O5B C24B C23B . . . . -8.1(3) ?
C28B O5B C24B C25B . . . . 171.3(2) ?
C22B C23B C24B O5B . . . . -179.9(2) ?
C22B C23B C24B C25B . . . . 0.7(3) ?
C29B O4B C25B C26B . . . . 7.6(3) ?
C29B O4B C25B C24B . . . . -172.3(2) ?
O5B C24B C25B O4B . . . . -1.0(3) ?
C23B C24B C25B O4B . . . . 178.4(2) ?
O5B C24B C25B C26B . . . . 179.1(2) ?
C23B C24B C25B C26B . . . . -1.5(3) ?
O4B C25B C26B C27B . . . . -179.1(2) ?
C24B C25B C26B C27B . . . . 0.8(3) ?
C23B C22B C27B C26B . . . . -1.4(3) ?
C21B C22B C27B C26B . . . . 177.6(2) ?
C25B C26B C27B C22B . . . . 0.7(4) ?
C6B C1B C2B C3B . . . . 0.7(4) ?
C15B C1B C2B C3B . . . . -176.0(2) ?
C1B C2B C3B C4B . . . . 0.4(4) ?
C2B C3B C4B C5B . . . . -1.4(4) ?
C3B C4B C5B C6B . . . . 1.3(4) ?
C4B C5B C6B C1B . . . . -0.2(4) ?
C4B C5B C6B C7B' . . . . -177.3(11) ?
C4B C5B C6B C7B . . . . 180.0(4) ?
C2B C1B C6B C5B . . . . -0.8(3) ?
C15B C1B C6B C5B . . . . 175.8(2) ?
C2B C1B C6B C7B' . . . . 175.8(12) ?
C15B C1B C6B C7B' . . . . -7.6(12) ?
C2B C1B C6B C7B . . . . 179.0(4) ?
C15B C1B C6B C7B . . . . -4.5(5) ?
C5B C6B C7B C8B . . . . -145.8(5) ?
C1B C6B C7B C8B . . . . 34.5(9) ?
C6B C7B C8B C9B . . . . 17.7(9) ?
C7B C8B C9B C10B . . . . 128.6(5) ?
C7B C8B C9B C14B . . . . -59.8(6) ?
C5B C6B C7B' C8B' . . . . -122.2(16) ?
C1B C6B C7B' C8B' . . . . 61(2) ?
C6B C7B' C8B' C9B . . . . -35(3) ?
C10B C9B C8B' C7B' . . . . 160.9(18) ?
C14B C9B C8B' C7B' . . . . -2(3) ?
C14B C9B C10B C11B . . . . 0.8(4) ?
C8B C9B C10B C11B . . . . 172.6(3) ?
C8B' C9B C10B C11B . . . . -164.0(8) ?
C9B C10B C11B C12B . . . . -0.3(4) ?
C10B C11B C12B C13B . . . . -0.2(4) ?
C11B C12B C13B C14B . . . . 0.2(5) ?
C12B C13B C14B C9B . . . . 0.3(4) ?
C12B C13B C14B C15B . . . . 177.8(3) ?
C10B C9B C14B C13B . . . . -0.8(4) ?
C8B C9B C14B C13B . . . . -172.3(3) ?
C8B' C9B C14B C13B . . . . 160.2(10) ?
C10B C9B C14B C15B . . . . -178.2(2) ?
C8B C9B C14B C15B . . . . 10.2(4) ?
C8B' C9B C14B C15B . . . . -17.2(11) ?
C13B C14B C15B O1B . . . . 5.2(3) ?
C9B C14B C15B O1B . . . . -177.4(2) ?
C13B C14B C15B C1B . . . . -112.3(2) ?
C9B C14B C15B C1B . . . . 65.1(3) ?
C13B C14B C15B C16B . . . . 123.2(2) ?
C9B C14B C15B C16B . . . . -59.4(3) ?
C2B C1B C15B O1B . . . . -2.1(3) ?
C6B C1B C15B O1B . . . . -178.6(2) ?
C2B C1B C15B C14B . . . . 113.4(2) ?
C6B C1B C15B C14B . . . . -63.2(3) ?
C2B C1B C15B C16B . . . . -120.8(2) ?
C6B C1B C15B C16B . . . . 62.7(3) ?
O1B C15B C16B C17B . . . . 61.8(3) ?
C14B C15B C16B C17B . . . . -56.2(3) ?
C1B C15B C16B C17B . . . . -177.87(19) ?
C15B C16B C17B C18B . . . . -156.6(2) ?
C20B N1B C18B C17B . . . . 69.5(2) ?
C19B N1B C18B C17B . . . . -166.07(19) ?
C16B C17B C18B N1B . . . . 167.64(19) ?
