#------------------------------------------------------------------------------
#$Date: 2022-05-05 19:28:15 +0300 (Thu, 05 May 2022) $
#$Revision: 274927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/94/4519427.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_4519427
loop_
_publ_author_name
'Li, Puzhen'
'Zhang, Meng'
'Maris, Thierry'
'Zhu, X. X.'
'Wuest, James D.'
_publ_contact_author_id_orcid    0000-0001-9731-4046
_publ_section_title
;
 Probing the Relationship between Crystallization and Gelation by Using
 Ammonium Salts of Bile Acids
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3505
_journal_page_last               3517
_journal_paper_doi               10.1021/acs.cgd.2c00310
_journal_volume                  22
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H39 O5, 3.5(H2 O), C10 H18 N'
_chemical_formula_sum            'C34 H64 N O8.5'
_chemical_formula_weight         622.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_contact_author_email      thierry.maris@umontreal.ca
_audit_contact_author_name       'Thierry Maris'
_audit_contact_author_phone      '+1 514 340 4711 2579'
_audit_creation_date             2021-09-10
_audit_creation_method
;
FinalCif V88 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_cell_angle_alpha                90
_cell_angle_beta                 113.990(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.0367(16)
_cell_length_b                   7.5296(4)
_cell_length_c                   17.7558(10)
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.148
_cell_measurement_theta_min      2.724
_cell_volume                     3424.5(3)
_computing_cell_refinement
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22267
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.933
_diffrn_reflns_theta_min         2.724
_diffrn_source                   'Microfocus Source'
_diffrn_source_current           0.65
_diffrn_source_power             0.02912
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_source_voltage           44.8
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.5863
_exptl_absorpt_correction_T_min  0.4705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1781 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.8025.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     583
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0671P)²+3.1277P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.785
_reflns_Friedel_fraction_max     0.765
_reflns_number_gt                5305
_reflns_number_total             5990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CA_1-AdamantylNH3_3_5H2O.cif
_cod_data_source_block           zhu31
_cod_original_formula_sum        'C34 H64 N O8.50'
_cod_database_code               4519427
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.4635(3) 0.7679(7) -0.1108(6) 0.0164(18) Uani 0.509(15) 1 d . . P A 1
H1A H 0.474023 0.695736 -0.135052 0.025 Uiso 0.509(15) 1 calc R U P A 1
C2A C 0.3910(4) 0.8708(14) -0.0853(7) 0.014(2) Uani 0.509(15) 1 d D U P A 1
H2AA H 0.413854 0.889924 -0.027776 0.017 Uiso 0.509(15) 1 calc R U P A 1
H2AB H 0.389691 0.979582 -0.115309 0.017 Uiso 0.509(15) 1 calc R U P A 1
C3A C 0.4120(4) 0.7199(10) -0.1202(6) 0.0132(18) Uani 0.509(15) 1 d D U P A 1
H3A H 0.389597 0.705256 -0.178932 0.016 Uiso 0.509(15) 1 calc R U P A 1
C4A C 0.4128(4) 0.5484(12) -0.0752(7) 0.015(2) Uani 0.509(15) 1 d D U P A 1
H4AA H 0.424657 0.453303 -0.100227 0.018 Uiso 0.509(15) 1 calc R U P A 1
H4AB H 0.437767 0.559849 -0.018431 0.018 Uiso 0.509(15) 1 calc R U P A 1
O1B O 0.4847(3) 0.7765(8) -0.0632(7) 0.0167(19) Uani 0.491(15) 1 d . . P A 2
H1B H 0.500317 0.758681 -0.013631 0.025 Uiso 0.491(15) 1 calc R U P A 2
C2B C 0.4005(4) 0.8756(15) -0.0655(8) 0.014(2) Uani 0.491(15) 1 d D U P A 2
H2BA H 0.402816 0.986033 -0.091985 0.016 Uiso 0.491(15) 1 calc R U P A 2
H2BB H 0.416624 0.894179 -0.006374 0.016 Uiso 0.491(15) 1 calc R U P A 2
C3B C 0.4304(4) 0.7305(10) -0.0888(6) 0.0130(19) Uani 0.491(15) 1 d D U P A 2
H3B H 0.414696 0.716458 -0.148830 0.016 Uiso 0.491(15) 1 calc R U P A 2
C4B C 0.4247(4) 0.5533(12) -0.0493(7) 0.013(2) Uani 0.491(15) 1 d D U P A 2
H4BA H 0.441885 0.563223 0.010218 0.016 Uiso 0.491(15) 1 calc R U P A 2
H4BB H 0.441839 0.459533 -0.066474 0.016 Uiso 0.491(15) 1 calc R U P A 2
O2 O 0.43508(9) 0.3632(5) 0.09965(17) 0.0215(6) Uani 1 1 d . . . . .
H2 H 0.449836 0.266582 0.110209 0.032 Uiso 1 1 calc R U . . .
O3 O 0.40891(9) 0.8766(4) 0.19979(14) 0.0143(5) Uani 1 1 d . . . . .
H3 H 0.419347 0.907868 0.248088 0.021 Uiso 1 1 calc R U . . .
O4 O 0.45719(14) 0.4338(6) 0.5717(2) 0.0395(8) Uani 1 1 d . . . . .
O5 O 0.47334(12) 0.6971(5) 0.63540(17) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.33989(14) 0.8246(5) -0.0927(2) 0.0178(7) Uani 1 1 d D . . . .
H1AA H 0.317281 0.818116 -0.150971 0.021 Uiso 0.509(15) 1 calc R U P A 1
H1AB H 0.327155 0.920905 -0.069596 0.021 Uiso 0.509(15) 1 calc R U P A 1
H1BC H 0.322442 0.919924 -0.077137 0.021 Uiso 0.491(15) 1 calc R U P A 2
H1BD H 0.323274 0.811974 -0.152183 0.021 Uiso 0.491(15) 1 calc R U P A 2
C5 C 0.36257(15) 0.5005(6) -0.0763(2) 0.0200(7) Uani 1 1 d D . . . .
H5A H 0.340683 0.478611 -0.134651 0.024 Uiso 0.509(15) 1 calc R U P A 1
H5B H 0.345964 0.483622 -0.136157 0.024 Uiso 0.491(15) 1 calc R U P A 2
C6 C 0.36106(14) 0.3249(5) -0.0340(2) 0.0166(7) Uani 1 1 d . . . . .
H6A H 0.325517 0.280425 -0.057181 0.020 Uiso 1 1 calc R U . . .
H6B H 0.382624 0.239146 -0.046515 0.020 Uiso 1 1 calc R U . . .
C7 C 0.37965(12) 0.3366(5) 0.0596(2) 0.0134(6) Uani 1 1 d . . . . .
H7 H 0.371138 0.224551 0.079352 0.016 Uiso 1 1 calc R U . . .
C8 C 0.35243(13) 0.4875(5) 0.08425(19) 0.0114(6) Uani 1 1 d . . . . .
H8 H 0.315241 0.457868 0.063530 0.014 Uiso 1 1 calc R U . . .
C9 C 0.35721(12) 0.6647(5) 0.04380(19) 0.0100(6) Uani 1 1 d . . . . .
H9 H 0.394598 0.688283 0.061746 0.012 Uiso 1 1 calc R U . . .
C10 C 0.33372(13) 0.6504(5) -0.05207(19) 0.0141(6) Uani 1 1 d . . . . .
C11 C 0.33452(12) 0.8203(5) 0.07501(19) 0.0121(6) Uani 1 1 d . . . . .
H11A H 0.342826 0.930415 0.054655 0.015 Uiso 1 1 calc R U . . .
H11B H 0.296806 0.809028 0.051853 0.015 Uiso 1 1 calc R U . . .
C12 C 0.35460(12) 0.8321(5) 0.16944(19) 0.0115(6) Uani 1 1 d . . . . .
H12 H 0.336016 0.927642 0.183687 0.014 Uiso 1 1 calc R U . . .
C13 C 0.34523(12) 0.6555(5) 0.20563(18) 0.0112(6) Uani 1 1 d . . . . .
C14 C 0.37270(12) 0.5080(5) 0.17718(19) 0.0124(6) Uani 1 1 d . . . . .
H14 H 0.409438 0.542961 0.196532 0.015 Uiso 1 1 calc R U . . .
C15 C 0.37128(14) 0.3448(5) 0.2279(2) 0.0179(7) Uani 1 1 d . . . . .
H15A H 0.400519 0.266491 0.236535 0.022 Uiso 1 1 calc R U . . .
H15B H 0.339025 0.279063 0.200674 0.022 Uiso 1 1 calc R U . . .
C16 C 0.37495(14) 0.4242(6) 0.3104(2) 0.0189(7) Uani 1 1 d . . . . .
H16A H 0.407416 0.388896 0.355086 0.023 Uiso 1 1 calc R U . . .
H16B H 0.346147 0.382585 0.322710 0.023 Uiso 1 1 calc R U . . .
C17 C 0.37266(12) 0.6301(5) 0.30055(19) 0.0134(6) Uani 1 1 d . . . . .
H17 H 0.408565 0.673562 0.318705 0.016 Uiso 1 1 calc R U . . .
C18 C 0.28609(13) 0.6239(5) 0.1755(2) 0.0156(7) Uani 1 1 d . . . . .
H18A H 0.270690 0.720322 0.193136 0.023 Uiso 1 1 calc R U . . .
H18B H 0.280113 0.514619 0.198085 0.023 Uiso 1 1 calc R U . . .
H18C H 0.270587 0.617183 0.116374 0.023 Uiso 1 1 calc R U . . .
C19 C 0.27490(14) 0.6099(6) -0.0874(2) 0.0220(8) Uani 1 1 d . . . . .
H19A H 0.256986 0.705175 -0.073899 0.033 Uiso 1 1 calc R U . . .
H19B H 0.269159 0.501191 -0.064032 0.033 Uiso 1 1 calc R U . . .
H19C H 0.261833 0.598052 -0.146171 0.033 Uiso 1 1 calc R U . . .
C20 C 0.34834(13) 0.7195(6) 0.3547(2) 0.0158(7) Uani 1 1 d . . . . .
H20 H 0.311846 0.680894 0.333822 0.019 Uiso 1 1 calc R U . . .
C21 C 0.34806(15) 0.9223(6) 0.3508(2) 0.0207(7) Uani 1 1 d . . . . .
H21A H 0.382870 0.964522 0.364135 0.031 Uiso 1 1 calc R U . . .
H21B H 0.335480 0.969468 0.389541 0.031 Uiso 1 1 calc R U . . .
H21C H 0.325636 0.960378 0.296166 0.031 Uiso 1 1 calc R U . . .
C22 C 0.37525(13) 0.6556(6) 0.4453(2) 0.0179(7) Uani 1 1 d . . . . .
H22A H 0.358435 0.713143 0.476945 0.022 Uiso 1 1 calc R U . . .
H22B H 0.369584 0.528834 0.446741 0.022 Uiso 1 1 calc R U . . .
C23 C 0.43399(14) 0.6917(6) 0.4875(2) 0.0234(8) Uani 1 1 d . . . . .
H23A H 0.450959 0.646901 0.453394 0.028 Uiso 1 1 calc R U . . .
H23B H 0.440096 0.818688 0.494120 0.028 Uiso 1 1 calc R U . . .
C24 C 0.45708(15) 0.6017(6) 0.5716(2) 0.0250(8) Uani 1 1 d . . . . .
O1W O 0.51674(12) 0.5709(5) 0.21372(17) 0.0283(6) Uani 1 1 d G . . . .
H1WA H 0.514086 0.632265 0.251996 0.042 Uiso 1 1 d G U . . .
H1WB H 0.485856 0.566373 0.176484 0.042 Uiso 1 1 d G U . . .
O2W O 0.52104(10) 0.0347(5) 0.8529(2) 0.0265(6) Uani 1 1 d G . . . .
H2WA H 0.545111 -0.021308 0.845602 0.040 Uiso 1 1 d G U . . .
H2WB H 0.503947 -0.045314 0.865017 0.040 Uiso 1 1 d G U . . .
O3W O 0.500000 0.1969(7) 0.500000 0.0382(11) Uani 1 2 d GS T P . .
H3WA H 0.528291 0.188409 0.542930 0.057 Uiso 0.5 1 d G U P . .
H3WB H 0.483384 0.267284 0.517600 0.057 Uiso 0.5 1 d G U P . .
O4W O 0.47713(10) 0.0064(5) 0.34966(15) 0.0220(5) Uani 1 1 d G . . . .
H4WA H 0.494423 -0.089659 0.363357 0.033 Uiso 1 1 d G U . . .
H4WB H 0.482381 0.056808 0.395223 0.033 Uiso 1 1 d G U . . .
N1 N 0.45448(13) 0.2405(7) 0.6972(2) 0.0353(9) Uani 1 1 d . . . . .
H1BF H 0.457651 0.290491 0.654097 0.042 Uiso 0.559(4) 1 calc R U P B -1
H1BG H 0.477857 0.153721 0.716932 0.042 Uiso 0.559(4) 1 calc R U P B -1
H1BH H 0.459917 0.321777 0.736256 0.042 Uiso 0.559(4) 1 calc R U P B -1
H1AC H 0.460820 0.321563 0.666015 0.042 Uiso 0.441(4) 1 calc R U P B -2
H1AD H 0.465586 0.134819 0.688604 0.042 Uiso 0.441(4) 1 calc R U P B -2
H1AE H 0.471188 0.269901 0.750107 0.042 Uiso 0.441(4) 1 calc R U P B -2
C1D C 0.3996(3) 0.1639(10) 0.6705(4) 0.0254(8) Uani 0.559(4) 1 d D U P B -1
C2D C 0.3983(2) -0.0018(11) 0.7207(4) 0.0276(10) Uani 0.559(4) 1 d D U P B -1
H2DA H 0.415104 0.024143 0.779149 0.033 Uiso 0.559(4) 1 calc R U P B -1
H2DB H 0.417131 -0.098408 0.708803 0.033 Uiso 0.559(4) 1 calc R U P B -1
C3D C 0.3411(3) -0.0563(10) 0.6973(4) 0.0307(9) Uani 0.559(4) 1 d D U P B -1
H3D H 0.339832 -0.160614 0.729454 0.037 Uiso 0.559(4) 1 calc R U P B -1
C4D C 0.3126(3) 0.0928(10) 0.7146(5) 0.0335(10) Uani 0.559(4) 1 d D U P B -1
H4DA H 0.328175 0.118348 0.773233 0.040 Uiso 0.559(4) 1 calc R U P B -1
H4DB H 0.276635 0.057800 0.699996 0.040 Uiso 0.559(4) 1 calc R U P B -1
C5D C 0.3136(3) 0.2610(11) 0.6670(4) 0.0324(9) Uani 0.559(4) 1 d D U P B -1
H5D H 0.294657 0.357220 0.680029 0.039 Uiso 0.559(4) 1 calc R U P B -1
C6D C 0.2880(3) 0.2176(11) 0.5740(4) 0.0318(10) Uani 0.559(4) 1 d D U P B -1
H6DA H 0.251747 0.184836 0.558228 0.038 Uiso 0.559(4) 1 calc R U P B -1
H6DB H 0.289114 0.321205 0.542301 0.038 Uiso 0.559(4) 1 calc R U P B -1
C7D C 0.3176(2) 0.0639(9) 0.5563(4) 0.0269(8) Uani 0.559(4) 1 d D U P B -1
H7D H 0.301530 0.036414 0.497289 0.032 Uiso 0.559(4) 1 calc R U P B -1
C8D C 0.3753(2) 0.1119(11) 0.5810(4) 0.0240(9) Uani 0.559(4) 1 d D U P B -1
H8DA H 0.393752 0.010772 0.571820 0.029 Uiso 0.559(4) 1 calc R U P B -1
H8DB H 0.377985 0.209646 0.547301 0.029 Uiso 0.559(4) 1 calc R U P B -1
C9D C 0.3712(2) 0.3152(10) 0.6904(4) 0.0289(8) Uani 0.559(4) 1 d D U P B -1
H9DA H 0.372555 0.420258 0.659739 0.035 Uiso 0.559(4) 1 calc R U P B -1
H9DB H 0.387835 0.342624 0.748730 0.035 Uiso 0.559(4) 1 calc R U P B -1
C10D C 0.3149(3) -0.0999(10) 0.6050(4) 0.0314(9) Uani 0.559(4) 1 d D U P B -1
H10A H 0.332734 -0.198608 0.592470 0.038 Uiso 0.559(4) 1 calc R U P B -1
H10B H 0.278802 -0.133447 0.589949 0.038 Uiso 0.559(4) 1 calc R U P B -1
C1C C 0.3968(3) 0.2322(11) 0.6753(5) 0.0248(9) Uani 0.441(4) 1 d D U P B -2
C2C C 0.3814(3) 0.0638(12) 0.6214(6) 0.0290(9) Uani 0.441(4) 1 d D U P B -2
H2CA H 0.400702 -0.037785 0.652473 0.035 Uiso 0.441(4) 1 calc R U P B -2
H2CB H 0.389220 0.078643 0.573365 0.035 Uiso 0.441(4) 1 calc R U P B -2
C3C C 0.3223(3) 0.0343(13) 0.5945(6) 0.0332(9) Uani 0.441(4) 1 d D U P B -2
H3C H 0.311377 -0.070083 0.558585 0.040 Uiso 0.441(4) 1 calc R U P B -2
C4C C 0.3121(4) 0.0023(13) 0.6690(5) 0.0341(10) Uani 0.441(4) 1 d D U P B -2
H4CA H 0.331672 -0.100979 0.698051 0.041 Uiso 0.441(4) 1 calc R U P B -2
H4CB H 0.275302 -0.021962 0.652785 0.041 Uiso 0.441(4) 1 calc R U P B -2
C5C C 0.3280(3) 0.1634(11) 0.7264(5) 0.0310(10) Uani 0.441(4) 1 d D U P B -2
H5C H 0.321469 0.139160 0.775669 0.037 Uiso 0.441(4) 1 calc R U P B -2
C6C C 0.2964(3) 0.3277(13) 0.6812(5) 0.0293(11) Uani 0.441(4) 1 d D U P B -2
H6CA H 0.259400 0.307585 0.665090 0.035 Uiso 0.441(4) 1 calc R U P B -2
H6CB H 0.306786 0.430978 0.716862 0.035 Uiso 0.441(4) 1 calc R U P B -2
C7C C 0.3079(3) 0.3572(12) 0.6049(5) 0.0279(9) Uani 0.441(4) 1 d D U P B -2
H7C H 0.288207 0.461194 0.575055 0.033 Uiso 0.441(4) 1 calc R U P B -2
C8C C 0.3665(3) 0.3935(11) 0.6315(5) 0.0252(10) Uani 0.441(4) 1 d D U P B -2
H8CA H 0.373543 0.419215 0.583477 0.030 Uiso 0.441(4) 1 calc R U P B -2
H8CB H 0.376906 0.495560 0.667930 0.030 Uiso 0.441(4) 1 calc R U P B -2
C9C C 0.3870(3) 0.1966(15) 0.7516(5) 0.0278(9) Uani 0.441(4) 1 d D U P B -2
H9CA H 0.398299 0.297712 0.788495 0.033 Uiso 0.441(4) 1 calc R U P B -2
H9CB H 0.406819 0.093522 0.780255 0.033 Uiso 0.441(4) 1 calc R U P B -2
C10C C 0.2924(4) 0.1978(11) 0.5469(5) 0.0300(11) Uani 0.441(4) 1 d D U P B -2
H10C H 0.300908 0.220055 0.499970 0.036 Uiso 0.441(4) 1 calc R U P B -2
H10D H 0.255089 0.177429 0.526713 0.036 Uiso 0.441(4) 1 calc R U P B -2
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
C3A O1A H1A 109.5 . .
H2AA C2A H2AB 108.3 . .
C3A C2A H2AA 110.0 . .
C3A C2A H2AB 110.0 . .
C1 C2A H2AA 110.0 . .
C1 C2A H2AB 110.0 . .
C1 C2A C3A 108.6(8) . .
O1A C3A C2A 107.5(7) . .
O1A C3A H3A 109.4 . .
O1A C3A C4A 110.8(7) . .
C2A C3A H3A 109.4 . .
C4A C3A C2A 110.3(7) . .
C4A C3A H3A 109.4 . .
C3A C4A H4AA 108.8 . .
C3A C4A H4AB 108.8 . .
H4AA C4A H4AB 107.7 . .
C5 C4A C3A 113.6(7) . .
C5 C4A H4AA 108.8 . .
C5 C4A H4AB 108.8 . .
C3B O1B H1B 109.5 . .
H2BA C2B H2BB 107.9 . .
C3B C2B H2BA 109.2 . .
C3B C2B H2BB 109.2 . .
C3B C2B C1 112.0(7) . .
C1 C2B H2BA 109.2 . .
C1 C2B H2BB 109.2 . .
O1B C3B C2B 111.5(7) . .
O1B C3B H3B 108.5 . .
O1B C3B C4B 110.8(7) . .
C2B C3B H3B 108.5 . .
C2B C3B C4B 109.0(7) . .
C4B C3B H3B 108.5 . .
C3B C4B H4BA 109.3 . .
C3B C4B H4BB 109.3 . .
C3B C4B C5 111.5(7) . .
H4BA C4B H4BB 108.0 . .
C5 C4B H4BA 109.3 . .
C5 C4B H4BB 109.3 . .
C7 O2 H2 109.5 . .
C12 O3 H3 109.5 . .
C2A C1 H1AA 107.9 . .
C2A C1 H1AB 107.9 . .
C2A C1 C10 117.6(5) . .
C2B C1 H1BC 109.3 . .
C2B C1 H1BD 109.3 . .
H1AA C1 H1AB 107.2 . .
H1BC C1 H1BD 108.0 . .
C10 C1 C2B 111.6(5) . .
C10 C1 H1AA 107.9 . .
C10 C1 H1AB 107.9 . .
C10 C1 H1BC 109.3 . .
C10 C1 H1BD 109.3 . .
C4A C5 H5A 104.1 . .
C4A C5 C6 115.5(5) . .
C4A C5 C10 115.5(4) . .
C4B C5 H5B 108.9 . .
C6 C5 C4B 107.5(4) . .
C6 C5 H5A 104.1 . .
C6 C5 H5B 108.9 . .
C6 C5 C10 111.8(3) . .
C10 C5 C4B 110.6(4) . .
C10 C5 H5A 104.1 . .
C10 C5 H5B 108.9 . .
C5 C6 H6A 108.6 . .
C5 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
C7 C6 C5 114.7(3) . .
C7 C6 H6A 108.6 . .
C7 C6 H6B 108.6 . .
O2 C7 C6 111.6(3) . .
O2 C7 H7 108.3 . .
O2 C7 C8 108.7(3) . .
C6 C7 H7 108.3 . .
C6 C7 C8 111.4(3) . .
C8 C7 H7 108.3 . .
C7 C8 H8 107.6 . .
C7 C8 C9 111.1(3) . .
C9 C8 H8 107.6 . .
C14 C8 C7 112.1(3) . .
C14 C8 H8 107.6 . .
C14 C8 C9 110.6(3) . .
C8 C9 H9 106.8 . .
C8 C9 C10 111.7(3) . .
C10 C9 H9 106.8 . .
C11 C9 C8 111.3(2) . .
C11 C9 H9 106.8 . .
C11 C9 C10 113.1(3) . .
C1 C10 C5 108.7(3) . .
C1 C10 C9 112.0(3) . .
C5 C10 C9 108.5(3) . .
C19 C10 C1 106.5(3) . .
C19 C10 C5 109.7(3) . .
C19 C10 C9 111.4(3) . .
C9 C11 H11A 108.6 . .
C9 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
C12 C11 C9 114.5(3) . .
C12 C11 H11A 108.6 . .
C12 C11 H11B 108.6 . .
O3 C12 C11 106.6(2) . .
O3 C12 H12 109.0 . .
O3 C12 C13 112.3(3) . .
C11 C12 H12 109.0 . .
C11 C12 C13 110.8(3) . .
C13 C12 H12 109.0 . .
C12 C13 C14 106.9(2) . .
C12 C13 C17 117.7(3) . .
C14 C13 C17 100.0(2) . .
C18 C13 C12 109.2(3) . .
C18 C13 C14 112.6(3) . .
C18 C13 C17 110.3(3) . .
C8 C14 C13 114.3(3) . .
C8 C14 H14 106.5 . .
C8 C14 C15 118.0(3) . .
C13 C14 H14 106.5 . .
C15 C14 C13 104.4(3) . .
C15 C14 H14 106.5 . .
C14 C15 H15A 111.0 . .
C14 C15 H15B 111.0 . .
C14 C15 C16 103.8(3) . .
H15A C15 H15B 109.0 . .
C16 C15 H15A 111.0 . .
C16 C15 H15B 111.0 . .
C15 C16 H16A 110.3 . .
C15 C16 H16B 110.3 . .
C15 C16 C17 107.1(3) . .
H16A C16 H16B 108.6 . .
C17 C16 H16A 110.3 . .
C17 C16 H16B 110.3 . .
C13 C17 C16 103.0(3) . .
C13 C17 H17 107.8 . .
C16 C17 H17 107.8 . .
C20 C17 C13 118.3(3) . .
C20 C17 C16 111.9(3) . .
C20 C17 H17 107.8 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C10 C19 H19A 109.5 . .
C10 C19 H19B 109.5 . .
C10 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20 107.1 . .
C17 C20 C22 111.1(3) . .
C21 C20 C17 113.8(3) . .
C21 C20 H20 107.1 . .
C21 C20 C22 110.4(3) . .
C22 C20 H20 107.1 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 108.5 . .
C20 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
C23 C22 C20 115.2(3) . .
C23 C22 H22A 108.5 . .
C23 C22 H22B 108.5 . .
C22 C23 H23A 109.6 . .
C22 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
C24 C23 C22 110.2(3) . .
C24 C23 H23A 109.6 . .
C24 C23 H23B 109.6 . .
O4 C24 C23 116.5(4) . .
O5 C24 O4 124.6(4) . .
O5 C24 C23 118.8(4) . .
H1WA O1W H1WB 104.5 . .
H2WA O2W H2WB 104.5 . .
H3WA O3W H3WA 171.4 . 2_656
H3WA O3W H3WB 85.7 . 2_656
H3WA O3W H3WB 99.8 2_656 2_656
H3WA O3W H3WB 99.8 . .
H3WB O3W H3WA 85.7 . 2_656
H3WB O3W H3WB 102.3 . 2_656
H4WA O4W H4WB 104.5 . .
H1BF N1 H1BG 109.5 . .
H1BF N1 H1BH 109.5 . .
H1BG N1 H1BH 109.5 . .
H1AC N1 H1AD 109.5 . .
H1AC N1 H1AE 109.5 . .
H1AD N1 H1AE 109.5 . .
C1D N1 H1BF 109.5 . .
C1D N1 H1BG 109.5 . .
C1D N1 H1BH 109.5 . .
C1C N1 H1AC 109.5 . .
C1C N1 H1AD 109.5 . .
C1C N1 H1AE 109.5 . .
N1 C1D C2D 112.5(5) . .
C8D C1D N1 113.0(5) . .
C8D C1D C2D 107.0(6) . .
C8D C1D C9D 112.8(6) . .
C9D C1D N1 101.7(5) . .
C9D C1D C2D 109.8(6) . .
C1D C2D H2DA 109.9 . .
C1D C2D H2DB 109.9 . .
C1D C2D C3D 109.0(6) . .
H2DA C2D H2DB 108.3 . .
C3D C2D H2DA 109.9 . .
C3D C2D H2DB 109.9 . .
C2D C3D H3D 109.7 . .
C4D C3D C2D 109.4(6) . .
C4D C3D H3D 109.7 . .
C4D C3D C10D 108.7(6) . .
C10D C3D C2D 109.7(6) . .
C10D C3D H3D 109.7 . .
C3D C4D H4DA 109.1 . .
C3D C4D H4DB 109.1 . .
C3D C4D C5D 112.3(7) . .
H4DA C4D H4DB 107.9 . .
C5D C4D H4DA 109.1 . .
C5D C4D H4DB 109.1 . .
C4D C5D H5D 110.4 . .
C4D C5D C6D 108.1(7) . .
C4D C5D C9D 108.7(6) . .
C6D C5D H5D 110.4 . .
C6D C5D C9D 108.9(6) . .
C9D C5D H5D 110.4 . .
C5D C6D H6DA 109.9 . .
C5D C6D H6DB 109.9 . .
H6DA C6D H6DB 108.3 . .
C7D C6D C5D 108.9(6) . .
C7D C6D H6DA 109.9 . .
C7D C6D H6DB 109.9 . .
C6D C7D H7D 109.1 . .
C6D C7D C8D 111.1(6) . .
C8D C7D H7D 109.1 . .
C10D C7D C6D 109.8(6) . .
C10D C7D H7D 109.1 . .
C10D C7D C8D 108.5(6) . .
C1D C8D C7D 109.4(5) . .
C1D C8D H8DA 109.8 . .
C1D C8D H8DB 109.8 . .
C7D C8D H8DA 109.8 . .
C7D C8D H8DB 109.8 . .
H8DA C8D H8DB 108.2 . .
C1D C9D C5D 109.3(6) . .
C1D C9D H9DA 109.8 . .
C1D C9D H9DB 109.8 . .
C5D C9D H9DA 109.8 . .
C5D C9D H9DB 109.8 . .
H9DA C9D H9DB 108.3 . .
C3D C10D H10A 110.0 . .
C3D C10D H10B 110.0 . .
C7D C10D C3D 108.6(6) . .
C7D C10D H10A 110.0 . .
C7D C10D H10B 110.0 . .
H10A C10D H10B 108.3 . .
N1 C1C C2C 101.3(6) . .
N1 C1C C8C 115.0(6) . .
N1 C1C C9C 110.1(6) . .
C8C C1C C2C 112.7(7) . .
C8C C1C C9C 109.6(7) . .
C9C C1C C2C 107.6(7) . .
C1C C2C H2CA 110.1 . .
C1C C2C H2CB 110.1 . .
C1C C2C C3C 107.8(7) . .
H2CA C2C H2CB 108.5 . .
C3C C2C H2CA 110.1 . .
C3C C2C H2CB 110.1 . .
C2C C3C H3C 109.2 . .
C4C C3C C2C 108.6(7) . .
C4C C3C H3C 109.2 . .
C4C C3C C10C 111.3(8) . .
C10C C3C C2C 109.4(8) . .
C10C C3C H3C 109.2 . .
C3C C4C H4CA 109.5 . .
C3C C4C H4CB 109.5 . .
C3C C4C C5C 110.9(8) . .
H4CA C4C H4CB 108.0 . .
C5C C4C H4CA 109.5 . .
C5C C4C H4CB 109.5 . .
C4C C5C H5C 109.8 . .
C4C C5C C6C 109.8(7) . .
C4C C5C C9C 107.9(7) . .
C6C C5C H5C 109.8 . .
C6C C5C C9C 109.8(7) . .
C9C C5C H5C 109.8 . .
C5C C6C H6CA 110.3 . .
C5C C6C H6CB 110.3 . .
H6CA C6C H6CB 108.5 . .
C7C C6C C5C 107.2(7) . .
C7C C6C H6CA 110.3 . .
C7C C6C H6CB 110.3 . .
C6C C7C H7C 108.7 . .
C6C C7C C8C 109.7(6) . .
C8C C7C H7C 108.7 . .
C10C C7C C6C 112.3(8) . .
C10C C7C H7C 108.7 . .
C10C C7C C8C 108.8(7) . .
C1C C8C C7C 108.9(7) . .
C1C C8C H8CA 109.9 . .
C1C C8C H8CB 109.9 . .
C7C C8C H8CA 109.9 . .
C7C C8C H8CB 109.9 . .
H8CA C8C H8CB 108.3 . .
C1C C9C C5C 109.5(7) . .
C1C C9C H9CA 109.8 . .
C1C C9C H9CB 109.8 . .
C5C C9C H9CA 109.8 . .
C5C C9C H9CB 109.8 . .
H9CA C9C H9CB 108.2 . .
C3C C10C H10C 110.0 . .
C3C C10C H10D 110.0 . .
C7C C10C C3C 108.5(7) . .
C7C C10C H10C 110.0 . .
C7C C10C H10D 110.0 . .
H10C C10C H10D 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A H1A 0.8200 .
O1A C3A 1.431(9) .
C2A H2AA 0.9700 .
C2A H2AB 0.9700 .
C2A C3A 1.522(11) .
C2A C1 1.428(10) .
C3A H3A 0.9800 .
C3A C4A 1.513(10) .
C4A H4AA 0.9700 .
C4A H4AB 0.9700 .
C4A C5 1.446(9) .
O1B H1B 0.8200 .
O1B C3B 1.443(10) .
C2B H2BA 0.9700 .
C2B H2BB 0.9700 .
C2B C3B 1.532(11) .
C2B C1 1.613(10) .
C3B H3B 0.9800 .
C3B C4B 1.545(10) .
C4B H4BA 0.9700 .
C4B H4BB 0.9700 .
C4B C5 1.657(10) .
O2 H2 0.8200 .
O2 C7 1.436(4) .
O3 H3 0.8200 .
O3 C12 1.433(4) .
O4 C24 1.264(6) .
O5 C24 1.260(6) .
C1 H1AA 0.9700 .
C1 H1AB 0.9700 .
C1 H1BC 0.9700 .
C1 H1BD 0.9700 .
C1 C10 1.541(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 C6 1.530(5) .
C5 C10 1.548(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.528(4) .
C7 H7 0.9800 .
C7 C8 1.529(4) .
C8 H8 0.9800 .
C8 C9 1.546(4) .
C8 C14 1.519(4) .
C9 H9 0.9800 .
C9 C10 1.559(4) .
C9 C11 1.540(4) .
C10 C19 1.538(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.539(4) .
C12 H12 0.9800 .
C12 C13 1.545(4) .
C13 C14 1.549(4) .
C13 C17 1.554(4) .
C13 C18 1.540(4) .
C14 H14 0.9800 .
C14 C15 1.533(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.548(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.559(5) .
C17 H17 0.9800 .
C17 C20 1.541(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20 0.9800 .
C20 C21 1.529(5) .
C20 C22 1.550(4) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.531(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.524(5) .
O1W H1WA 0.8498 .
O1W H1WB 0.8501 .
O2W H2WA 0.8492 .
O2W H2WB 0.8506 .
O3W H3WA 0.8501 .
O3W H3WA 0.85(2) 2_656
O3W H3WB 0.84(14) 2_656
O3W H3WB 0.8449 .
O4W H4WA 0.8496 .
O4W H4WB 0.8505 .
N1 H1BF 0.8900 .
N1 H1BG 0.8900 .
N1 H1BH 0.8900 .
N1 H1AC 0.8900 .
N1 H1AD 0.8900 .
N1 H1AE 0.8900 .
N1 C1D 1.527(7) .
N1 C1C 1.502(9) .
C1D C2D 1.541(9) .
C1D C8D 1.506(7) .
C1D C9D 1.511(7) .
C2D H2DA 0.9700 .
C2D H2DB 0.9700 .
C2D C3D 1.542(7) .
C3D H3D 0.9800 .
C3D C4D 1.481(10) .
C3D C10D 1.535(8) .
C4D H4DA 0.9700 .
C4D H4DB 0.9700 .
C4D C5D 1.529(9) .
C5D H5D 0.9800 .
C5D C6D 1.544(8) .
C5D C9D 1.549(7) .
C6D H6DA 0.9700 .
C6D H6DB 0.9700 .
C6D C7D 1.530(7) .
C7D H7D 0.9800 .
C7D C8D 1.537(6) .
C7D C10D 1.525(8) .
C8D H8DA 0.9700 .
C8D H8DB 0.9700 .
C9D H9DA 0.9700 .
C9D H9DB 0.9700 .
C10D H10A 0.9700 .
C10D H10B 0.9700 .
C1C C2C 1.541(9) .
C1C C8C 1.506(7) .
C1C C9C 1.511(7) .
C2C H2CA 0.9700 .
C2C H2CB 0.9700 .
C2C C3C 1.542(7) .
C3C H3C 0.9800 .
C3C C4C 1.481(10) .
C3C C10C 1.535(8) .
C4C H4CA 0.9700 .
C4C H4CB 0.9700 .
C4C C5C 1.530(9) .
C5C H5C 0.9800 .
C5C C6C 1.543(8) .
C5C C9C 1.549(7) .
C6C H6CA 0.9700 .
C6C H6CB 0.9700 .
C6C C7C 1.530(7) .
C7C H7C 0.9800 .
C7C C8C 1.538(6) .
C7C C10C 1.526(8) .
C8C H8CA 0.9700 .
C8C H8CB 0.9700 .
C9C H9CA 0.9700 .
C9C H9CB 0.9700 .
C10C H10C 0.9700 .
C10C H10D 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1A O1W 0.82 1.79 2.584(7) 163.1 2_655 yes
O2 H2 O2W 0.82 1.93 2.738(4) 170.6 2_656 yes
O3 H3 O4W 0.82 2.01 2.749(3) 149.1 1_565 yes
O1W H1WA O5 0.85 1.95 2.748(4) 156.9 2_656 yes
O1W H1WB O2 0.85 2.16 2.832(4) 136.2 . yes
O2W H2WA O3 0.85 1.94 2.765(3) 164.9 2_646 yes
O2W H2WB O1A 0.85 1.96 2.811(6) 178.1 1_546 yes
O2W H2WB O1B 0.85 2.07 2.876(6) 158.7 1_546 yes
O3W H3WA O4W 0.85 2.40 2.864(3) 114.7 2_656 yes
O3W H3WB O4 0.84 1.90 2.736(5) 170.3 . yes
O4W H4WA O5 0.85 1.84 2.669(4) 165.4 2_646 yes
O4W H4WB O3W 0.85 2.02 2.864(3) 173.3 . yes
N1 H1BF O4 0.89 1.81 2.689(5) 167.3 . yes
N1 H1BG O2W 0.89 2.39 3.054(5) 131.4 . yes
N1 H1BH O1W 0.89 2.06 2.881(6) 152.1 2_656 yes
N1 H1AD O4W 0.89 2.21 2.962(5) 142.6 2_656 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1A C3A C4A C5 174.9(6) . . . .
C2A C3A C4A C5 55.9(10) . . . .
C2A C1 C10 C5 -47.9(6) . . . .
C2A C1 C10 C9 72.0(6) . . . .
C2A C1 C10 C19 -166.0(6) . . . .
C3A C2A C1 C10 57.0(9) . . . .
C3A C4A C5 C6 178.1(5) . . . .
C3A C4A C5 C10 -48.8(9) . . . .
C4A C5 C6 C7 82.4(6) . . . .
C4A C5 C10 C1 41.7(6) . . . .
C4A C5 C10 C9 -80.3(6) . . . .
C4A C5 C10 C19 157.8(5) . . . .
O1B C3B C4B C5 178.7(6) . . . .
C2B C3B C4B C5 55.7(10) . . . .
C2B C1 C10 C5 -58.0(5) . . . .
C2B C1 C10 C9 61.8(5) . . . .
C2B C1 C10 C19 -176.1(5) . . . .
C3B C2B C1 C10 59.2(9) . . . .
C3B C4B C5 C6 -179.7(6) . . . .
C3B C4B C5 C10 -57.3(7) . . . .
C4B C5 C6 C7 69.2(5) . . . .
C4B C5 C10 C1 56.7(5) . . . .
C4B C5 C10 C9 -65.3(5) . . . .
C4B C5 C10 C19 172.8(4) . . . .
O2 C7 C8 C9 71.1(3) . . . .
O2 C7 C8 C14 -53.3(4) . . . .
O3 C12 C13 C14 -62.2(3) . . . .
O3 C12 C13 C17 49.1(4) . . . .
O3 C12 C13 C18 175.7(2) . . . .
C1 C2A C3A O1A -179.1(6) . . . .
C1 C2A C3A C4A -58.1(10) . . . .
C1 C2B C3B O1B -179.3(6) . . . .
C1 C2B C3B C4B -56.7(10) . . . .
C5 C6 C7 O2 -71.2(4) . . . .
C5 C6 C7 C8 50.5(4) . . . .
C6 C5 C10 C1 176.5(3) . . . .
C6 C5 C10 C9 54.5(4) . . . .
C6 C5 C10 C19 -67.4(4) . . . .
C6 C7 C8 C9 -52.3(3) . . . .
C6 C7 C8 C14 -176.7(3) . . . .
C7 C8 C9 C10 58.0(3) . . . .
C7 C8 C9 C11 -174.5(2) . . . .
C7 C8 C14 C13 -178.2(3) . . . .
C7 C8 C14 C15 -55.0(4) . . . .
C8 C9 C10 C1 -178.2(3) . . . .
C8 C9 C10 C5 -58.3(3) . . . .
C8 C9 C10 C19 62.6(4) . . . .
C8 C9 C11 C12 50.1(3) . . . .
C8 C14 C15 C16 -160.4(3) . . . .
C9 C8 C14 C13 57.1(3) . . . .
C9 C8 C14 C15 -179.7(3) . . . .
C9 C11 C12 O3 67.3(3) . . . .
C9 C11 C12 C13 -55.1(3) . . . .
C10 C5 C6 C7 -52.4(4) . . . .
C10 C9 C11 C12 176.8(3) . . . .
C11 C9 C10 C1 55.3(4) . . . .
C11 C9 C10 C5 175.3(3) . . . .
C11 C9 C10 C19 -63.8(4) . . . .
C11 C12 C13 C14 56.8(3) . . . .
C11 C12 C13 C17 168.1(3) . . . .
C11 C12 C13 C18 -65.2(3) . . . .
C12 C13 C14 C8 -60.3(3) . . . .
C12 C13 C14 C15 169.4(2) . . . .
C12 C13 C17 C16 -156.7(3) . . . .
C12 C13 C17 C20 79.5(4) . . . .
C13 C14 C15 C16 -32.3(3) . . . .
C13 C17 C20 C21 -63.9(4) . . . .
C13 C17 C20 C22 170.8(3) . . . .
C14 C8 C9 C10 -176.7(3) . . . .
C14 C8 C9 C11 -49.3(3) . . . .
C14 C13 C17 C16 -41.5(3) . . . .
C14 C13 C17 C20 -165.4(3) . . . .
C14 C15 C16 C17 5.6(4) . . . .
C15 C16 C17 C13 22.8(3) . . . .
C15 C16 C17 C20 150.8(3) . . . .
C16 C17 C20 C21 176.7(3) . . . .
C16 C17 C20 C22 51.4(4) . . . .
C17 C13 C14 C8 176.6(3) . . . .
C17 C13 C14 C15 46.3(3) . . . .
C17 C20 C22 C23 59.3(4) . . . .
C18 C13 C14 C8 59.6(4) . . . .
C18 C13 C14 C15 -70.7(3) . . . .
C18 C13 C17 C16 77.2(3) . . . .
C18 C13 C17 C20 -46.7(4) . . . .
C20 C22 C23 C24 -172.5(3) . . . .
C21 C20 C22 C23 -67.9(4) . . . .
C22 C23 C24 O4 66.9(5) . . . .
C22 C23 C24 O5 -111.3(4) . . . .
N1 C1D C2D C3D 173.1(5) . . . .
N1 C1D C8D C7D -171.3(6) . . . .
N1 C1D C9D C5D 180.0(5) . . . .
N1 C1C C2C C3C 179.0(6) . . . .
N1 C1C C8C C7C 173.9(6) . . . .
N1 C1C C9C C5C -172.4(7) . . . .
C1D C2D C3D C4D -58.8(7) . . . .
C1D C2D C3D C10D 60.4(8) . . . .
C2D C1D C8D C7D 64.3(7) . . . .
C2D C1D C9D C5D -60.7(7) . . . .
C2D C3D C4D C5D 59.0(8) . . . .
C2D C3D C10D C7D -59.2(8) . . . .
C3D C4D C5D C6D 59.6(8) . . . .
C3D C4D C5D C9D -58.5(8) . . . .
C4D C3D C10D C7D 60.4(7) . . . .
C4D C5D C6D C7D -57.7(8) . . . .
C4D C5D C9D C1D 58.2(8) . . . .
C5D C6D C7D C8D -59.4(8) . . . .
C5D C6D C7D C10D 60.7(8) . . . .
C6D C5D C9D C1D -59.4(8) . . . .
C6D C7D C8D C1D 56.6(8) . . . .
C6D C7D C10D C3D -61.4(7) . . . .
C8D C1D C2D C3D -62.1(7) . . . .
C8D C1D C9D C5D 58.6(8) . . . .
C8D C7D C10D C3D 60.2(7) . . . .
C9D C1D C2D C3D 60.6(7) . . . .
C9D C1D C8D C7D -56.5(8) . . . .
C9D C5D C6D C7D 60.2(8) . . . .
C10D C3D C4D C5D -60.8(8) . . . .
C10D C7D C8D C1D -64.3(8) . . . .
C1C C2C C3C C4C -62.9(10) . . . .
C1C C2C C3C C10C 58.7(9) . . . .
C2C C1C C8C C7C 58.4(9) . . . .
C2C C1C C9C C5C -62.8(9) . . . .
C2C C3C C4C C5C 61.8(10) . . . .
C2C C3C C10C C7C -63.3(9) . . . .
C3C C4C C5C C6C 60.0(9) . . . .
C3C C4C C5C C9C -59.6(9) . . . .
C4C C3C C10C C7C 56.8(9) . . . .
C4C C5C C6C C7C -58.8(9) . . . .
C4C C5C C9C C1C 59.9(10) . . . .
C5C C6C C7C C8C -61.3(9) . . . .
C5C C6C C7C C10C 59.7(9) . . . .
C6C C5C C9C C1C -59.7(10) . . . .
C6C C7C C8C C1C 62.9(9) . . . .
C6C C7C C10C C3C -58.4(9) . . . .
C8C C1C C2C C3C -57.5(9) . . . .
C8C C1C C9C C5C 60.1(10) . . . .
C8C C7C C10C C3C 63.2(9) . . . .
C9C C1C C2C C3C 63.5(9) . . . .
C9C C1C C8C C7C -61.4(9) . . . .
C9C C5C C6C C7C 59.7(9) . . . .
C10C C3C C4C C5C -58.7(9) . . . .
C10C C7C C8C C1C -60.2(9) . . . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8(3)
2 0.2(3)

_cod_database_fobs_code 4519427
