#------------------------------------------------------------------------------
#$Date: 2022-04-01 23:53:08 +0200 (vie 01 de abr de 2022) $
#$Revision: 274213 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/99/7129917.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_7129917
loop_
_publ_author_name
'Saridakis, Emmanuel'
'Kasimati, Eleni Marina'
'Yannakopoulou, Konstantina'
'Mavridis, Irene M.'
_publ_section_title
;
 A guanidino-γ-cyclodextrin superdimer generates a twin receptor for
 phosphate dimers assembled by anti-electrostatic hydrogen bonds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00323F
_journal_year                    2022
_chemical_formula_moiety
'2(C56 H104 N24 O32), 7(H O4 P), H4N, 12.32(H2O) 2[H O4 P] [H4N]'
_chemical_formula_sum            'C112 H249.64 N50 O112.32 P9'
_chemical_formula_weight         4373.09
_chemical_name_common
;
Perguanidino-gamma-Cyclodextrin
;
_chemical_name_systematic
;
Perguanidino-gamma-Cyclodextrin
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.90(2)
_cell_length_b                   36.40(2)
_cell_length_c                   53.20(2)
_cell_measurement_reflns_used    19490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.490
_cell_measurement_theta_min      8.747
_cell_volume                     52091(5)
_computing_cell_refinement
;
XDS (Kabsch, W. XDS. Acta Crystallog, 2010, D66, 125
;
_computing_data_collection
;
proprietary software and Mosflm (Leslie, 1990)
;
_computing_data_reduction
;
XDS (Kabsch, W. XDS. Acta Crystallog, 2010, D66, 125
;
_computing_molecular_graphics
;
Delano, W. L. The PyMOL Molecular Graphics System. 
DeLano Scientific LLC: San Carlos, CA, 2002 
;
_computing_publication_material
;
Pymol (DeLano, 2002) and Mercury (Macrae et al, 2020)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
SHELXD (Sheldrick G.M.,Acta Crystallog, 2010, D66,479
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       oscillation
_diffrn_radiation_type           SYNCHROTRON
_diffrn_radiation_wavelength     0.912
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            108839
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        24.490
_diffrn_reflns_theta_max         24.490
_diffrn_reflns_theta_min         8.747
_diffrn_source                   'DARESBURY RADIATION SOURCE'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    none
_exptl_crystal_description       diamond-shaped
_exptl_crystal_F_000             17447
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 5736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.25(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.386
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2706
_refine_ls_number_reflns         19490
_refine_ls_number_restraints     1274
_refine_ls_restrained_S_all      2.376
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1290
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3187
_refine_ls_wR_factor_ref         0.3299
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                15727
_reflns_number_total             19490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00323f2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        52091(52)
_cod_database_code               7129917
_shelx_shelxl_version_number     2018/3
_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, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CA11 C 0.6924(10) 0.2693(6) 0.2313(4) 0.250(7) Uani 1 1 d D U . . .
HA11 H 0.716333 0.262101 0.218322 0.300 Uiso 1 1 calc R U . . .
CA21 C 0.6421(11) 0.2515(6) 0.2263(6) 0.268(7) Uani 1 1 d D U . . .
HA21 H 0.648203 0.225364 0.223267 0.321 Uiso 1 1 calc R U . . .
CA31 C 0.6063(12) 0.2540(8) 0.2483(5) 0.284(9) Uani 1 1 d D U . . .
HA31 H 0.596180 0.279623 0.250830 0.340 Uiso 1 1 calc R U . . .
CA41 C 0.6316(11) 0.2402(7) 0.2708(6) 0.268(8) Uani 1 1 d D U . . .
HA41 H 0.640452 0.214192 0.269136 0.321 Uiso 1 1 calc R U . . .
CA51 C 0.6747(9) 0.2625(8) 0.2765(5) 0.258(8) Uani 1 1 d D U . . .
HA51 H 0.665381 0.288470 0.278053 0.310 Uiso 1 1 calc R U . . .
OA51 O 0.7090(6) 0.2571(4) 0.2555(4) 0.261(5) Uani 1 1 d D U . . .
CA61 C 0.7031(8) 0.2495(7) 0.3000(5) 0.268(9) Uani 1 1 d D U . . .
HA6A H 0.680010 0.247204 0.313947 0.321 Uiso 1 1 calc R U . . .
HA6B H 0.717028 0.225317 0.296809 0.321 Uiso 1 1 calc R U . . .
CA71 C 0.7917(12) 0.2698(9) 0.3017(6) 0.270(9) Uani 1 1 d D U . . .
NA11 N 0.7443(7) 0.2752(7) 0.3074(4) 0.286(9) Uani 1 1 d D U . . .
NA21 N 0.8265(6) 0.2886(6) 0.3145(4) 0.266(7) Uani 1 1 d D U . . .
HA2A H 0.817832 0.303776 0.326097 0.319 Uiso 1 1 calc R U . . .
HA2B H 0.857462 0.285519 0.311052 0.319 Uiso 1 1 calc R U . . .
NA31 N 0.8043(9) 0.2464(6) 0.2825(6) 0.300(9) Uani 1 1 d D U . . .
HA3A H 0.781487 0.235235 0.274162 0.359 Uiso 1 1 calc R U . . .
HA3B H 0.835097 0.242934 0.278790 0.359 Uiso 1 1 calc R U . . .
OA21 O 0.6213(9) 0.2662(6) 0.2038(4) 0.312(8) Uani 1 1 d D U . . .
HC2C H 0.640207 0.281689 0.197968 0.374 Uiso 1 1 calc R U . . .
OA31 O 0.5634(9) 0.2321(6) 0.2406(6) 0.344(10) Uani 1 1 d D U . . .
HC3C H 0.559023 0.215454 0.250778 0.413 Uiso 1 1 calc R U . . .
OA41 O 0.5957(6) 0.2458(5) 0.2904(4) 0.271(6) Uani 1 1 d D U . . .
CA18 C 0.7662(7) 0.3981(5) 0.2014(3) 0.214(5) Uani 1 1 d D U . . .
HA18 H 0.793191 0.410960 0.192684 0.257 Uiso 1 1 calc R U . . .
CA28 C 0.7369(7) 0.3719(5) 0.1828(3) 0.210(5) Uani 1 1 d D U . . .
HA28 H 0.760787 0.355218 0.174941 0.252 Uiso 1 1 calc R U . . .
CA38 C 0.6980(8) 0.3488(5) 0.1968(3) 0.217(5) Uani 1 1 d D U . . .
HA38 H 0.671860 0.364779 0.203436 0.260 Uiso 1 1 calc R U . . .
CA48 C 0.7209(9) 0.3272(5) 0.2179(4) 0.226(6) Uani 1 1 d D U . . .
HA48 H 0.744893 0.309823 0.210710 0.271 Uiso 1 1 calc R U . . .
CA58 C 0.7509(8) 0.3563(6) 0.2350(3) 0.221(5) Uani 1 1 d D U . . .
HA58 H 0.727169 0.373515 0.242453 0.265 Uiso 1 1 calc R U . . .
OA58 O 0.7852(5) 0.3756(3) 0.2212(2) 0.212(3) Uani 1 1 d D U . . .
CA68 C 0.7776(11) 0.3359(5) 0.2559(4) 0.265(10) Uani 1 1 d D U . . .
HA6C H 0.756006 0.316765 0.262432 0.318 Uiso 1 1 calc R U . . .
HA6D H 0.807082 0.324139 0.249135 0.318 Uiso 1 1 calc R U . . .
CA78 C 0.8379(11) 0.3705(6) 0.2824(5) 0.235(6) Uani 1 1 d D U . . .
NA18 N 0.7918(9) 0.3600(5) 0.2761(3) 0.241(5) Uani 1 1 d D U . . .
NA28 N 0.8460(6) 0.3838(5) 0.3052(3) 0.235(5) Uani 1 1 d D U . . .
HA2C H 0.821812 0.385508 0.315750 0.282 Uiso 1 1 calc R U . . .
HA2D H 0.875341 0.390701 0.309524 0.282 Uiso 1 1 calc R U . . .
NA38 N 0.8770(8) 0.3694(5) 0.2659(3) 0.255(6) Uani 1 1 d D U . . .
HA3C H 0.905799 0.377190 0.270522 0.305 Uiso 1 1 calc R U . . .
HA3D H 0.872773 0.360937 0.250992 0.305 Uiso 1 1 calc R U . . .
OA28 O 0.7164(6) 0.3953(4) 0.1636(2) 0.247(5) Uani 1 1 d D U . . .
OA38 O 0.6778(5) 0.3248(3) 0.1793(2) 0.235(4) Uani 1 1 d D U . . .
HC3E H 0.665002 0.336533 0.167839 0.282 Uiso 1 1 calc R U . . .
OA48 O 0.6865(6) 0.3076(4) 0.2314(3) 0.237(4) Uani 1 1 d D U . . .
CA17 C 0.7297(8) 0.5368(5) 0.2265(4) 0.221(5) Uani 1 1 d D U . . .
HA17 H 0.741892 0.562175 0.225438 0.265 Uiso 1 1 calc R U . . .
CA27 C 0.7155(8) 0.5229(5) 0.1996(3) 0.214(5) Uani 1 1 d D U . . .
HA27 H 0.744868 0.526467 0.188951 0.257 Uiso 1 1 calc R U . . .
CA37 C 0.7037(9) 0.4839(5) 0.1989(3) 0.225(7) Uani 1 1 d D U . . .
HA37 H 0.672839 0.479683 0.208207 0.270 Uiso 1 1 calc R U . . .
CA47 C 0.7453(8) 0.4620(5) 0.2110(3) 0.219(5) Uani 1 1 d D U . . .
HA47 H 0.776257 0.465095 0.201567 0.262 Uiso 1 1 calc R U . . .
CA57 C 0.7517(8) 0.4763(5) 0.2382(3) 0.225(6) Uani 1 1 d D U . . .
HA57 H 0.721145 0.473236 0.248022 0.270 Uiso 1 1 calc R U . . .
OA57 O 0.7665(5) 0.5144(4) 0.2369(2) 0.226(4) Uani 1 1 d D U . . .
CA67 C 0.7969(10) 0.4578(7) 0.2512(3) 0.258(9) Uani 1 1 d D U . . .
HA6E H 0.795761 0.431553 0.248124 0.310 Uiso 1 1 calc R U . . .
HA6F H 0.827337 0.467187 0.243806 0.310 Uiso 1 1 calc R U . . .
CA77 C 0.8407(12) 0.4748(7) 0.2912(5) 0.256(8) Uani 1 1 d D U . . .
NA17 N 0.7983(7) 0.4644(5) 0.2790(3) 0.255(6) Uani 1 1 d D U . . .
NA27 N 0.8352(9) 0.4759(5) 0.3155(3) 0.274(7) Uani 1 1 d D U . . .
HA2E H 0.860498 0.479817 0.325003 0.329 Uiso 1 1 calc R U . . .
HA2F H 0.806316 0.472588 0.322018 0.329 Uiso 1 1 calc R U . . .
NA37 N 0.8833(11) 0.4795(7) 0.2798(4) 0.293(9) Uani 1 1 d D U . . .
HA3E H 0.909708 0.483582 0.288504 0.351 Uiso 1 1 calc R U . . .
HA3F H 0.884891 0.478598 0.263708 0.351 Uiso 1 1 calc R U . . .
OA27 O 0.6787(7) 0.5469(4) 0.1905(2) 0.254(5) Uani 1 1 d D U . . .
HC2G H 0.654920 0.534918 0.185481 0.304 Uiso 1 1 calc R U . . .
OA37 O 0.6976(5) 0.4709(3) 0.17360(19) 0.232(4) Uani 1 1 d D U . . .
HC3G H 0.691949 0.448744 0.173818 0.279 Uiso 1 1 calc R U . . .
OA47 O 0.7307(4) 0.4237(3) 0.21141(19) 0.204(3) Uani 1 1 d D U . . .
CA16 C 0.6133(9) 0.6057(5) 0.2917(3) 0.221(5) Uani 1 1 d D U . . .
HA16 H 0.605886 0.628662 0.300542 0.265 Uiso 1 1 calc R U . . .
CA26 C 0.6042(9) 0.6115(5) 0.2633(4) 0.223(5) Uani 1 1 d D U . . .
HA26 H 0.624633 0.632183 0.257570 0.268 Uiso 1 1 calc R U . . .
CA36 C 0.6192(9) 0.5777(5) 0.2491(3) 0.222(5) Uani 1 1 d D U . . .
HA36 H 0.598296 0.557119 0.254460 0.267 Uiso 1 1 calc R U . . .
CA46 C 0.6714(8) 0.5692(5) 0.2546(3) 0.219(5) Uani 1 1 d D U . . .
HA46 H 0.692543 0.589408 0.248792 0.263 Uiso 1 1 calc R U . . .
CA56 C 0.6792(9) 0.5633(5) 0.2830(4) 0.237(6) Uani 1 1 d D U . . .
HA56 H 0.659861 0.542144 0.288858 0.284 Uiso 1 1 calc R U . . .
OA56 O 0.6632(6) 0.5969(4) 0.2958(2) 0.234(4) Uani 1 1 d D U . . .
CA66 C 0.7350(9) 0.5582(7) 0.2892(4) 0.244(6) Uani 1 1 d D U . . .
HA6G H 0.747726 0.536832 0.280337 0.293 Uiso 1 1 calc R U . . .
HA6H H 0.753498 0.579514 0.283489 0.293 Uiso 1 1 calc R U . . .
CA76 C 0.7862(12) 0.5592(7) 0.3280(6) 0.274(9) Uani 1 1 d D U . . .
NA16 N 0.7422(8) 0.5534(5) 0.3163(3) 0.248(6) Uani 1 1 d D U . . .
NA26 N 0.7955(10) 0.5465(7) 0.3511(4) 0.304(10) Uani 1 1 d D U . . .
HA2G H 0.773222 0.534104 0.359050 0.364 Uiso 1 1 calc R U . . .
HA2H H 0.823805 0.550697 0.358103 0.364 Uiso 1 1 calc R U . . .
NA36 N 0.8258(12) 0.5731(7) 0.3142(5) 0.327(12) Uani 1 1 d D U . . .
HA3G H 0.855232 0.573218 0.320503 0.393 Uiso 1 1 calc R U . . .
HA3H H 0.820940 0.581440 0.299251 0.393 Uiso 1 1 calc R U . . .
OA26 O 0.5525(7) 0.6207(3) 0.2597(3) 0.253(5) Uani 1 1 d D U . . .
HC2I H 0.539451 0.605401 0.250537 0.304 Uiso 1 1 calc R U . . .
OA36 O 0.6128(5) 0.5833(3) 0.2224(2) 0.233(4) Uani 1 1 d D U . . .
HC3I H 0.583748 0.588593 0.219419 0.280 Uiso 1 1 calc R U . . .
OA46 O 0.6850(6) 0.5357(3) 0.2414(2) 0.222(4) Uani 1 1 d D U . . .
CA15 C 0.4828(9) 0.5589(7) 0.3610(4) 0.258(8) Uani 1 1 d D U . . .
HA15 H 0.462427 0.563280 0.375982 0.310 Uiso 1 1 calc R U . . .
CA25 C 0.4653(10) 0.5820(6) 0.3399(4) 0.249(7) Uani 1 1 d D U . . .
HA25 H 0.465776 0.607897 0.345011 0.299 Uiso 1 1 calc R U . . .
CA35 C 0.4974(8) 0.5770(6) 0.3155(4) 0.241(6) Uani 1 1 d D U . . .
HA35 H 0.496142 0.551287 0.310156 0.289 Uiso 1 1 calc R U . . .
CA45 C 0.5501(8) 0.5872(5) 0.3218(4) 0.232(6) Uani 1 1 d D U . . .
HA45 H 0.552228 0.613584 0.325324 0.279 Uiso 1 1 calc R U . . .
CA55 C 0.5690(8) 0.5655(6) 0.3442(4) 0.240(7) Uani 1 1 d D U . . .
HA55 H 0.572602 0.539509 0.339681 0.287 Uiso 1 1 calc R U . . .
OA55 O 0.5334(6) 0.5696(4) 0.3657(3) 0.262(6) Uani 1 1 d D U . . .
CA65 C 0.6188(9) 0.5804(7) 0.3553(5) 0.262(8) Uani 1 1 d D U . . .
HA6I H 0.642231 0.584961 0.341859 0.314 Uiso 1 1 calc R U . . .
HA6J H 0.612680 0.603405 0.363984 0.314 Uiso 1 1 calc R U . . .
CA75 C 0.6364(14) 0.5559(10) 0.3982(6) 0.288(11) Uani 1 1 d D U . . .
NA15 N 0.6407(7) 0.5525(5) 0.3737(3) 0.251(6) Uani 1 1 d D U . . .
NA25 N 0.6637(10) 0.5335(8) 0.4126(4) 0.320(11) Uani 1 1 d D U . . .
HA2I H 0.683201 0.517623 0.405825 0.384 Uiso 1 1 calc R U . . .
HA2J H 0.661792 0.535012 0.428742 0.384 Uiso 1 1 calc R U . . .
NA35 N 0.6002(11) 0.5762(8) 0.4081(4) 0.305(10) Uani 1 1 d D U . . .
HA3I H 0.579343 0.587198 0.398403 0.366 Uiso 1 1 calc R U . . .
HA3J H 0.597609 0.578265 0.424118 0.366 Uiso 1 1 calc R U . . .
OA25 O 0.4158(7) 0.5718(4) 0.3328(3) 0.259(5) Uani 1 1 d D U . . .
HC2K H 0.406296 0.554742 0.341706 0.311 Uiso 1 1 calc R U . . .
OA35 O 0.4817(6) 0.6003(4) 0.2951(3) 0.251(5) Uani 1 1 d D U . . .
OA45 O 0.5811(5) 0.5782(3) 0.3008(2) 0.218(4) Uani 1 1 d D U . . .
CA14 C 0.4402(10) 0.4226(8) 0.3933(5) 0.264(7) Uani 1 1 d D U . . .
HA14 H 0.427946 0.408850 0.407928 0.316 Uiso 1 1 calc R U . . .
CA24 C 0.3990(9) 0.4493(6) 0.3834(3) 0.241(6) Uani 1 1 d D U . . .
HA24 H 0.388969 0.464828 0.397554 0.289 Uiso 1 1 calc R U . . .
CA34 C 0.4202(9) 0.4745(6) 0.3634(4) 0.244(7) Uani 1 1 d D U . . .
HA34 H 0.429599 0.460413 0.348447 0.292 Uiso 1 1 calc R U . . .
CA44 C 0.4647(10) 0.4951(7) 0.3738(4) 0.248(7) Uani 1 1 d D U . . .
HA44 H 0.455040 0.508363 0.389062 0.297 Uiso 1 1 calc R U . . .
CA54 C 0.5023(12) 0.4668(9) 0.3801(5) 0.288(11) Uani 1 1 d D U . . .
HA54 H 0.510684 0.451403 0.365540 0.346 Uiso 1 1 calc R U . . .
OA54 O 0.4811(7) 0.4456(5) 0.4005(2) 0.277(7) Uani 1 1 d D U . . .
CA64 C 0.5506(13) 0.4859(9) 0.3921(6) 0.327(15) Uani 1 1 d D U . . .
HA6K H 0.563726 0.503767 0.380377 0.393 Uiso 1 1 calc R U . . .
HA6L H 0.540959 0.498821 0.407296 0.393 Uiso 1 1 calc R U . . .
CA74 C 0.5949(18) 0.4508(11) 0.4234(8) 0.368(18) Uani 1 1 d D U . . .
NA14 N 0.5904(11) 0.4587(7) 0.3984(5) 0.339(13) Uani 1 1 d D U . . .
NA24 N 0.5585(17) 0.4553(16) 0.4420(9) 0.45(2) Uani 1 1 d D U . . .
HA2K H 0.564852 0.449300 0.457345 0.541 Uiso 1 1 calc R U . . .
HA2L H 0.529848 0.464061 0.438144 0.541 Uiso 1 1 calc R U . . .
NA34 N 0.6395(13) 0.4379(10) 0.4270(6) 0.401(19) Uani 1 1 d D U . . .
HA3K H 0.659648 0.435789 0.414516 0.482 Uiso 1 1 calc R U . . .
HA3L H 0.648818 0.431404 0.441810 0.482 Uiso 1 1 calc R U . . .
OA24 O 0.3553(5) 0.4294(4) 0.3754(3) 0.250(5) Uani 1 1 d D U . . .
HC2M H 0.345809 0.415958 0.386759 0.300 Uiso 1 1 calc R U . . .
OA34 O 0.3786(7) 0.5019(4) 0.3571(2) 0.253(5) Uani 1 1 d D U . . .
OA44 O 0.4811(5) 0.5216(4) 0.3542(2) 0.234(4) Uani 1 1 d D U . . .
CA13 C 0.4817(10) 0.2869(7) 0.3773(5) 0.257(7) Uani 1 1 d D U . . .
HA13 H 0.482966 0.262306 0.384835 0.308 Uiso 1 1 calc R U . . .
CA23 C 0.4285(9) 0.3004(6) 0.3755(4) 0.244(6) Uani 1 1 d D U . . .
HA23 H 0.414514 0.300566 0.392513 0.293 Uiso 1 1 calc R U . . .
CA33 C 0.4229(8) 0.3385(5) 0.3649(4) 0.224(6) Uani 1 1 d D U . . .
HA33 H 0.436676 0.339533 0.347847 0.269 Uiso 1 1 calc R U . . .
CA43 C 0.4543(9) 0.3625(6) 0.3828(4) 0.258(8) Uani 1 1 d D U . . .
HA43 H 0.441131 0.361014 0.399896 0.309 Uiso 1 1 calc R U . . .
CA53 C 0.5071(9) 0.3489(6) 0.3821(4) 0.247(7) Uani 1 1 d D U . . .
HA53 H 0.520432 0.349925 0.364985 0.297 Uiso 1 1 calc R U . . .
OA53 O 0.5083(6) 0.3118(5) 0.3916(3) 0.268(6) Uani 1 1 d D U . . .
CA63 C 0.5405(10) 0.3700(8) 0.4002(5) 0.287(10) Uani 1 1 d D U . . .
HA6M H 0.538119 0.396111 0.396721 0.345 Uiso 1 1 calc R U . . .
HA6N H 0.529324 0.365946 0.417336 0.345 Uiso 1 1 calc R U . . .
CA73 C 0.6178(12) 0.3400(14) 0.4144(7) 0.363(16) Uani 1 1 d D U . . .
NA13 N 0.5916(8) 0.3584(7) 0.3979(4) 0.290(9) Uani 1 1 d D U . . .
NA23 N 0.6003(11) 0.3210(13) 0.4335(6) 0.40(2) Uani 1 1 d D U . . .
HA2M H 0.568825 0.319847 0.436040 0.482 Uiso 1 1 calc R U . . .
HA2N H 0.620472 0.309690 0.443367 0.482 Uiso 1 1 calc R U . . .
NA33 N 0.6696(9) 0.3408(14) 0.4113(7) 0.42(2) Uani 1 1 d D U . . .
HA3M H 0.682472 0.352905 0.399054 0.509 Uiso 1 1 calc R U . . .
HA3N H 0.688429 0.329084 0.421621 0.509 Uiso 1 1 calc R U . . .
OA23 O 0.3990(6) 0.2755(4) 0.3604(4) 0.285(7) Uani 1 1 d D U . . .
HC2O H 0.383050 0.287194 0.350009 0.342 Uiso 1 1 calc R U . . .
OA33 O 0.3742(5) 0.3512(4) 0.3649(2) 0.237(4) Uani 1 1 d D U . . .
HC3O H 0.373589 0.372479 0.359776 0.284 Uiso 1 1 calc R U . . .
OA43 O 0.4517(4) 0.3987(4) 0.3739(2) 0.224(4) Uani 1 1 d D U . . .
CA12 C 0.5894(9) 0.2160(8) 0.3101(6) 0.276(8) Uani 1 1 d D U . . .
HA12 H 0.607771 0.193749 0.305578 0.331 Uiso 1 1 calc R U . . .
CA22 C 0.5327(10) 0.2087(8) 0.3113(7) 0.278(8) Uani 1 1 d D U . . .
HA22 H 0.525832 0.188133 0.322660 0.334 Uiso 1 1 calc R U . . .
CA32 C 0.5041(9) 0.2399(7) 0.3184(6) 0.267(7) Uani 1 1 d D U . . .
HA32 H 0.508780 0.259404 0.305907 0.320 Uiso 1 1 calc R U . . .
CA42 C 0.5246(9) 0.2527(10) 0.3433(7) 0.298(11) Uani 1 1 d D U . . .
HA42 H 0.518802 0.233396 0.355823 0.358 Uiso 1 1 calc R U . . .
CA52 C 0.5789(9) 0.2616(9) 0.3430(5) 0.268(8) Uani 1 1 d D U . . .
HA52 H 0.584813 0.282313 0.331636 0.322 Uiso 1 1 calc R U . . .
OA52 O 0.6046(7) 0.2295(7) 0.3337(5) 0.310(8) Uani 1 1 d D U . . .
CA62 C 0.6040(9) 0.2689(13) 0.3680(6) 0.330(12) Uani 1 1 d D U . . .
HA6O H 0.590872 0.291229 0.375409 0.396 Uiso 1 1 calc R U . . .
HA6P H 0.597567 0.248732 0.379504 0.396 Uiso 1 1 calc R U . . .
CA72 C 0.6910(14) 0.2462(13) 0.3677(8) 0.370(16) Uani 1 1 d D U . . .
NA12 N 0.6579(8) 0.2727(10) 0.3639(5) 0.324(11) Uani 1 1 d D U . . .
NA22 N 0.7393(9) 0.2547(10) 0.3682(6) 0.354(15) Uani 1 1 d D U . . .
HA2O H 0.748612 0.277121 0.366114 0.424 Uiso 1 1 calc R U . . .
HA2P H 0.761120 0.237809 0.370638 0.424 Uiso 1 1 calc R U . . .
NA32 N 0.6791(12) 0.2099(13) 0.3724(12) 0.51(3) Uani 1 1 d D U . . .
HA3O H 0.648467 0.203208 0.373035 0.614 Uiso 1 1 calc R U . . .
HA3P H 0.702332 0.194031 0.374686 0.614 Uiso 1 1 calc R U . . .
OA22 O 0.5172(7) 0.1997(6) 0.2864(5) 0.306(7) Uani 1 1 d D U . . .
HA2Q H 0.532399 0.181559 0.281509 0.367 Uiso 1 1 calc R U . . .
OA32 O 0.4514(5) 0.2340(4) 0.3222(4) 0.279(6) Uani 1 1 d D U . . .
HA3Q H 0.437889 0.253566 0.325554 0.335 Uiso 1 1 calc R U . . .
OA42 O 0.5004(6) 0.2863(5) 0.3519(3) 0.254(5) Uani 1 1 d D U . . .
CB11 C 0.8125(11) 0.5111(6) 0.1020(3) 0.264(8) Uani 1 1 d D U . . .
HB11 H 0.836621 0.528339 0.109086 0.317 Uiso 1 1 calc R U . . .
CB21 C 0.7566(11) 0.5234(6) 0.1063(4) 0.260(7) Uani 1 1 d D U . . .
HB21 H 0.752892 0.548533 0.099994 0.311 Uiso 1 1 calc R U . . .
CB31 C 0.7193(11) 0.4997(6) 0.0930(3) 0.250(7) Uani 1 1 d D U . . .
HB31 H 0.718010 0.475148 0.100584 0.300 Uiso 1 1 calc R U . . .
CB41 C 0.7307(13) 0.4969(7) 0.0645(4) 0.261(7) Uani 1 1 d D U . . .
HB41 H 0.726555 0.520923 0.056388 0.313 Uiso 1 1 calc R U . . .
CB51 C 0.7820(13) 0.4833(7) 0.0609(4) 0.270(8) Uani 1 1 d D U . . .
HB51 H 0.784220 0.458331 0.067779 0.324 Uiso 1 1 calc R U . . .
OB51 O 0.8177(9) 0.5066(5) 0.0740(3) 0.285(6) Uani 1 1 d D U . . .
CB61 C 0.7982(16) 0.4824(9) 0.0326(4) 0.326(14) Uani 1 1 d D U . . .
HB6A H 0.773365 0.469241 0.022949 0.391 Uiso 1 1 calc R U . . .
HB6B H 0.799835 0.507340 0.026271 0.391 Uiso 1 1 calc R U . . .
CB71 C 0.888(2) 0.4811(17) 0.0308(9) 0.39(2) Uani 1 1 d D U . . .
NB11 N 0.8440(16) 0.4656(11) 0.0295(6) 0.346(14) Uani 1 1 d D U . . .
NB21 N 0.8994(19) 0.5168(12) 0.0399(6) 0.409(18) Uani 1 1 d D U . . .
HB2A H 0.875982 0.530729 0.045341 0.491 Uiso 1 1 calc R U . . .
HB2B H 0.929641 0.524495 0.039897 0.491 Uiso 1 1 calc R U . . .
NB31 N 0.9289(16) 0.4587(13) 0.0232(6) 0.42(2) Uani 1 1 d D U . . .
HB3A H 0.923738 0.436518 0.018192 0.505 Uiso 1 1 calc R U . . .
HB3B H 0.958712 0.467262 0.023553 0.505 Uiso 1 1 calc R U . . .
OB21 O 0.7514(8) 0.5243(4) 0.1329(2) 0.278(6) Uani 1 1 d D U . . .
HD2C H 0.728788 0.510538 0.137141 0.333 Uiso 1 1 calc R U . . .
OB31 O 0.6741(8) 0.5180(4) 0.0962(2) 0.271(6) Uani 1 1 d D U . . .
HD3C H 0.652432 0.507704 0.088017 0.325 Uiso 1 1 calc R U . . .
OB41 O 0.6971(9) 0.4717(5) 0.0546(2) 0.280(6) Uani 1 1 d D U . . .
CB18 C 0.9210(11) 0.4198(7) 0.1582(4) 0.260(7) Uani 1 1 d D U . . .
HB18 H 0.953259 0.416517 0.166455 0.312 Uiso 1 1 calc R U . . .
CB28 C 0.8940(9) 0.4516(7) 0.1692(5) 0.251(6) Uani 1 1 d D U . . .
HB28 H 0.916394 0.472805 0.169701 0.301 Uiso 1 1 calc R U . . .
CB38 C 0.8461(9) 0.4621(7) 0.1537(4) 0.244(7) Uani 1 1 d D U . . .
HB38 H 0.822437 0.441778 0.155122 0.293 Uiso 1 1 calc R U . . .
CB48 C 0.8598(11) 0.4664(6) 0.1254(4) 0.259(8) Uani 1 1 d D U . . .
HB48 H 0.881686 0.487855 0.124032 0.311 Uiso 1 1 calc R U . . .
CB58 C 0.8887(12) 0.4340(7) 0.1166(4) 0.279(10) Uani 1 1 d D U . . .
HB58 H 0.865917 0.413059 0.117212 0.335 Uiso 1 1 calc R U . . .
OB58 O 0.9271(7) 0.4254(5) 0.1317(3) 0.279(6) Uani 1 1 d D U . . .
CB68 C 0.9057(15) 0.4374(9) 0.0887(5) 0.319(15) Uani 1 1 d D U . . .
HB6C H 0.878272 0.446674 0.078657 0.383 Uiso 1 1 calc R U . . .
HB6D H 0.932616 0.455125 0.087596 0.383 Uiso 1 1 calc R U . . .
CB78 C 0.9755(19) 0.3958(16) 0.0784(9) 0.38(2) Uani 1 1 d D U . . .
NB18 N 0.9229(13) 0.4015(8) 0.0779(4) 0.328(12) Uani 1 1 d D U . . .
NB28 N 0.9872(14) 0.3632(11) 0.0665(7) 0.394(17) Uani 1 1 d D U . . .
HB2C H 1.016255 0.353741 0.068334 0.472 Uiso 1 1 calc R U . . .
HB2D H 0.965392 0.352381 0.057305 0.472 Uiso 1 1 calc R U . . .
NB38 N 1.014(2) 0.4104(13) 0.0928(11) 0.43(2) Uani 1 1 d D U . . .
HB3C H 1.042402 0.399155 0.093634 0.520 Uiso 1 1 calc R U . . .
HB3D H 1.010175 0.430705 0.100875 0.520 Uiso 1 1 calc R U . . .
OB28 O 0.8779(6) 0.4433(4) 0.1941(2) 0.244(4) Uani 1 1 d D U . . .
HD2E H 0.887293 0.422675 0.198007 0.293 Uiso 1 1 calc R U . . .
OB38 O 0.8238(8) 0.4933(4) 0.1634(2) 0.269(6) Uani 1 1 d D U . . .
HD3E H 0.822377 0.509243 0.152550 0.323 Uiso 1 1 calc R U . . .
OB48 O 0.8165(7) 0.4746(4) 0.1123(2) 0.253(5) Uani 1 1 d D U . . .
CB17 C 0.9172(10) 0.2790(7) 0.1854(4) 0.242(6) Uani 1 1 d D U . . .
HB17 H 0.937202 0.258470 0.191793 0.290 Uiso 1 1 calc R U . . .
CB27 C 0.9176(8) 0.3103(6) 0.2045(4) 0.235(6) Uani 1 1 d D U . . .
HB27 H 0.952146 0.316001 0.208914 0.282 Uiso 1 1 calc R U . . .
CB37 C 0.8922(8) 0.3454(6) 0.1953(4) 0.237(6) Uani 1 1 d D U . . .
HB37 H 0.856342 0.342353 0.192783 0.284 Uiso 1 1 calc R U . . .
CB47 C 0.9203(9) 0.3562(6) 0.1706(3) 0.240(6) Uani 1 1 d D U . . .
HB47 H 0.955358 0.362089 0.173461 0.289 Uiso 1 1 calc R U . . .
CB57 C 0.9130(9) 0.3236(6) 0.1518(4) 0.240(7) Uani 1 1 d D U . . .
HB57 H 0.877768 0.317387 0.149955 0.288 Uiso 1 1 calc R U . . .
OB57 O 0.9401(5) 0.2937(4) 0.1621(2) 0.247(5) Uani 1 1 d D U . . .
CB67 C 0.9371(10) 0.3294(9) 0.1265(5) 0.286(10) Uani 1 1 d D U . . .
HB6E H 0.922318 0.351098 0.118951 0.343 Uiso 1 1 calc R U . . .
HB6F H 0.971975 0.334755 0.129254 0.343 Uiso 1 1 calc R U . . .
CB77 C 0.9779(15) 0.2770(13) 0.1049(8) 0.343(16) Uani 1 1 d D U . . .
NB17 N 0.9338(10) 0.2993(6) 0.1081(4) 0.281(8) Uani 1 1 d D U . . .
NB27 N 0.9690(18) 0.2513(12) 0.0862(7) 0.44(2) Uani 1 1 d D U . . .
HB2E H 0.991332 0.235291 0.082523 0.533 Uiso 1 1 calc R U . . .
HB2F H 0.941079 0.251335 0.078304 0.533 Uiso 1 1 calc R U . . .
NB37 N 1.0166(12) 0.2814(10) 0.1186(8) 0.382(18) Uani 1 1 d D U . . .
HB3E H 1.041742 0.267127 0.116804 0.458 Uiso 1 1 calc R U . . .
HB3F H 1.017309 0.298689 0.129650 0.458 Uiso 1 1 calc R U . . .
OB27 O 0.8919(5) 0.2980(4) 0.2267(2) 0.237(4) Uani 1 1 d D U . . .
HD2G H 0.905495 0.279598 0.232254 0.284 Uiso 1 1 calc R U . . .
OB37 O 0.9039(5) 0.3735(4) 0.2128(2) 0.230(4) Uani 1 1 d D U . . .
OB47 O 0.8917(5) 0.3875(4) 0.1604(2) 0.221(4) Uani 1 1 d D U . . .
CB16 C 0.7935(9) 0.1679(5) 0.1767(4) 0.229(6) Uani 1 1 d D U . . .
HB16 H 0.785546 0.142011 0.179802 0.274 Uiso 1 1 calc R U . . .
CB26 C 0.7930(9) 0.1892(5) 0.2026(3) 0.230(6) Uani 1 1 d D U . . .
HB26 H 0.816164 0.177345 0.214320 0.276 Uiso 1 1 calc R U . . .
CB36 C 0.8074(8) 0.2268(6) 0.1991(4) 0.223(5) Uani 1 1 d D U . . .
HB36 H 0.782169 0.239319 0.188888 0.267 Uiso 1 1 calc R U . . .
CB46 C 0.8596(8) 0.2291(6) 0.1852(4) 0.235(6) Uani 1 1 d D U . . .
HB46 H 0.885690 0.218897 0.195992 0.282 Uiso 1 1 calc R U . . .
CB56 C 0.8554(9) 0.2067(6) 0.1616(4) 0.238(6) Uani 1 1 d D U . . .
HB56 H 0.832263 0.218485 0.149901 0.286 Uiso 1 1 calc R U . . .
OB56 O 0.8411(6) 0.1701(4) 0.1659(2) 0.237(4) Uani 1 1 d D U . . .
CB66 C 0.9079(10) 0.2039(6) 0.1495(4) 0.252(7) Uani 1 1 d D U . . .
HB6G H 0.922448 0.228142 0.147815 0.303 Uiso 1 1 calc R U . . .
HB6H H 0.929615 0.189140 0.160066 0.303 Uiso 1 1 calc R U . . .
CB76 C 0.9451(13) 0.1708(9) 0.1132(6) 0.291(12) Uani 1 1 d D U . . .
NB16 N 0.9024(9) 0.1867(6) 0.1248(4) 0.284(8) Uani 1 1 d D U . . .
NB26 N 0.9883(11) 0.1697(7) 0.1267(5) 0.314(11) Uani 1 1 d D U . . .
HB2G H 1.015007 0.161381 0.119946 0.376 Uiso 1 1 calc R U . . .
HB2H H 0.988696 0.177372 0.142020 0.376 Uiso 1 1 calc R U . . .
NB36 N 0.9423(11) 0.1603(9) 0.0914(5) 0.328(12) Uani 1 1 d D U . . .
HB3G H 0.968170 0.151760 0.083929 0.394 Uiso 1 1 calc R U . . .
HB3H H 0.914370 0.161431 0.083532 0.394 Uiso 1 1 calc R U . . .
OB26 O 0.7441(6) 0.1878(4) 0.2127(2) 0.246(5) Uani 1 1 d D U . . .
HD2I H 0.735826 0.166350 0.214647 0.295 Uiso 1 1 calc R U . . .
OB36 O 0.8129(6) 0.2457(4) 0.2224(2) 0.252(5) Uani 1 1 d D U . . .
HD3I H 0.821086 0.267050 0.219756 0.303 Uiso 1 1 calc R U . . .
OB46 O 0.8698(6) 0.2669(4) 0.1801(2) 0.231(4) Uani 1 1 d D U . . .
CB15 C 0.6379(10) 0.1494(7) 0.1192(4) 0.266(8) Uani 1 1 d D U . . .
HB15 H 0.612280 0.133008 0.112450 0.319 Uiso 1 1 calc R U . . .
CB25 C 0.6279(9) 0.1554(6) 0.1466(5) 0.252(7) Uani 1 1 d D U . . .
HB25 H 0.629684 0.131261 0.154674 0.302 Uiso 1 1 calc R U . . .
CB35 C 0.6685(9) 0.1780(7) 0.1576(4) 0.252(7) Uani 1 1 d D U . . .
HB35 H 0.667276 0.202734 0.150287 0.303 Uiso 1 1 calc R U . . .
CB45 C 0.7196(8) 0.1603(6) 0.1514(4) 0.230(6) Uani 1 1 d D U . . .
HB45 H 0.721805 0.136313 0.159760 0.276 Uiso 1 1 calc R U . . .
CB55 C 0.7241(10) 0.1550(7) 0.1240(4) 0.248(7) Uani 1 1 d D U . . .
HB55 H 0.724976 0.178751 0.115283 0.298 Uiso 1 1 calc R U . . .
OB55 O 0.6841(7) 0.1335(4) 0.1153(3) 0.257(5) Uani 1 1 d D U . . .
CB65 C 0.7711(11) 0.1317(7) 0.1174(4) 0.269(9) Uani 1 1 d D U . . .
HB6I H 0.799355 0.141308 0.126624 0.322 Uiso 1 1 calc R U . . .
HB6J H 0.765747 0.106575 0.122761 0.322 Uiso 1 1 calc R U . . .
CB75 C 0.7641(13) 0.1080(10) 0.0733(6) 0.284(11) Uani 1 1 d D U . . .
NB15 N 0.7829(9) 0.1321(6) 0.0897(4) 0.272(7) Uani 1 1 d D U . . .
NB25 N 0.7838(10) 0.1062(8) 0.0499(5) 0.337(13) Uani 1 1 d D U . . .
HB2I H 0.808061 0.120422 0.045877 0.404 Uiso 1 1 calc R U . . .
HB2J H 0.772189 0.090838 0.039151 0.404 Uiso 1 1 calc R U . . .
NB35 N 0.7294(12) 0.0814(8) 0.0802(6) 0.321(11) Uani 1 1 d D U . . .
HB3I H 0.719380 0.080142 0.095565 0.386 Uiso 1 1 calc R U . . .
HB3J H 0.718039 0.066296 0.069225 0.386 Uiso 1 1 calc R U . . .
OB25 O 0.5769(7) 0.1692(5) 0.1505(3) 0.296(7) Uani 1 1 d D U . . .
HD2K H 0.563734 0.172866 0.136838 0.355 Uiso 1 1 calc R U . . .
OB35 O 0.6607(6) 0.1806(5) 0.1836(3) 0.272(6) Uani 1 1 d D U . . .
HD3K H 0.635914 0.168779 0.187479 0.326 Uiso 1 1 calc R U . . .
OB45 O 0.7562(6) 0.1833(3) 0.1610(2) 0.230(4) Uani 1 1 d D U . . .
CB14 C 0.5631(13) 0.2255(7) 0.0419(6) 0.297(9) Uani 1 1 d D U . . .
HB14 H 0.544186 0.225565 0.026158 0.356 Uiso 1 1 calc R U . . .
CB24 C 0.5307(12) 0.2091(10) 0.0637(6) 0.310(10) Uani 1 1 d D U . . .
HB24 H 0.518955 0.184622 0.058880 0.373 Uiso 1 1 calc R U . . .
CB34 C 0.5585(10) 0.2067(7) 0.0875(5) 0.254(7) Uani 1 1 d D U . . .
HB34 H 0.569394 0.231430 0.092219 0.305 Uiso 1 1 calc R U . . .
CB44 C 0.6050(10) 0.1830(7) 0.0827(5) 0.267(8) Uani 1 1 d D U . . .
HB44 H 0.595537 0.157782 0.078281 0.320 Uiso 1 1 calc R U . . .
CB54 C 0.6347(13) 0.2004(10) 0.0619(6) 0.305(12) Uani 1 1 d D U . . .
HB54 H 0.648542 0.224174 0.066905 0.366 Uiso 1 1 calc R U . . .
OB54 O 0.6038(8) 0.2034(5) 0.0396(3) 0.297(8) Uani 1 1 d D U . . .
CB64 C 0.6768(13) 0.1719(9) 0.0547(6) 0.337(14) Uani 1 1 d D U . . .
HB6K H 0.662601 0.150543 0.046555 0.405 Uiso 1 1 calc R U . . .
HB6L H 0.694570 0.163976 0.069637 0.405 Uiso 1 1 calc R U . . .
CB74 C 0.713(2) 0.1871(13) 0.0122(8) 0.357(16) Uani 1 1 d D U . . .
NB14 N 0.7135(13) 0.1935(8) 0.0358(5) 0.340(12) Uani 1 1 d D U . . .
NB24 N 0.752(2) 0.1995(12) -0.0002(9) 0.44(2) Uani 1 1 d D U . . .
HB2K H 0.774991 0.211071 0.007591 0.524 Uiso 1 1 calc R U . . .
HB2L H 0.753826 0.196150 -0.016183 0.524 Uiso 1 1 calc R U . . .
NB34 N 0.672(2) 0.1706(16) 0.0028(9) 0.47(3) Uani 1 1 d D U . . .
HB3K H 0.647527 0.165066 0.012615 0.566 Uiso 1 1 calc R U . . .
HB3L H 0.669828 0.165775 -0.013009 0.566 Uiso 1 1 calc R U . . .
OB24 O 0.4884(8) 0.2332(5) 0.0670(5) 0.320(8) Uani 1 1 d D U . . .
HD2M H 0.471601 0.233359 0.054185 0.385 Uiso 1 1 calc R U . . .
OB34 O 0.5298(8) 0.1921(5) 0.1075(5) 0.289(6) Uani 1 1 d D U . . .
OB44 O 0.6358(6) 0.1834(4) 0.1059(3) 0.244(5) Uani 1 1 d D U . . .
CB13 C 0.5726(16) 0.3608(8) 0.0096(5) 0.309(10) Uani 1 1 d D U . . .
HB13 H 0.564262 0.376192 -0.004950 0.371 Uiso 1 1 calc R U . . .
CB23 C 0.5260(15) 0.3471(7) 0.0204(5) 0.296(9) Uani 1 1 d D U . . .
HB23 H 0.505085 0.336704 0.007110 0.355 Uiso 1 1 calc R U . . .
CB33 C 0.5340(14) 0.3195(8) 0.0403(5) 0.279(10) Uani 1 1 d D U . . .
HB33 H 0.549833 0.330477 0.055089 0.335 Uiso 1 1 calc R U . . .
CB43 C 0.5683(13) 0.2883(7) 0.0283(5) 0.281(9) Uani 1 1 d D U . . .
HB43 H 0.550914 0.276337 0.014365 0.338 Uiso 1 1 calc R U . . .
CB53 C 0.6160(14) 0.3051(7) 0.0192(5) 0.276(9) Uani 1 1 d D U . . .
HB53 H 0.631436 0.318128 0.033283 0.332 Uiso 1 1 calc R U . . .
OB53 O 0.6040(9) 0.3309(5) 0.0008(3) 0.302(8) Uani 1 1 d D U . . .
CB63 C 0.6550(18) 0.2797(9) 0.0076(6) 0.329(14) Uani 1 1 d D U . . .
HB6M H 0.658850 0.259103 0.018950 0.395 Uiso 1 1 calc R U . . .
HB6N H 0.640706 0.269993 -0.007795 0.395 Uiso 1 1 calc R U . . .
CB73 C 0.714(2) 0.3031(10) -0.0249(9) 0.36(2) Uani 1 1 d D U . . .
NB13 N 0.7059(17) 0.2925(9) 0.0012(7) 0.354(14) Uani 1 1 d D U . . .
NB23 N 0.759(2) 0.3096(11) -0.0275(10) 0.44(3) Uani 1 1 d D U . . .
HB2M H 0.770699 0.316123 -0.041947 0.528 Uiso 1 1 calc R U . . .
HB2N H 0.779143 0.307413 -0.014924 0.528 Uiso 1 1 calc R U . . .
NB33 N 0.672(2) 0.303(3) -0.0388(8) 0.62(7) Uani 1 1 d D U . . .
HB3M H 0.673253 0.308827 -0.054421 0.749 Uiso 1 1 calc R U . . .
HB3N H 0.644111 0.297219 -0.031976 0.749 Uiso 1 1 calc R U . . .
OB23 O 0.5017(9) 0.3772(5) 0.0314(3) 0.311(8) Uani 1 1 d D U . . .
HD2O H 0.519576 0.395392 0.030483 0.373 Uiso 1 1 calc R U . . .
OB33 O 0.4876(10) 0.3027(6) 0.0469(4) 0.301(8) Uani 1 1 d D U . . .
HD3O H 0.492097 0.287636 0.058070 0.361 Uiso 1 1 calc R U . . .
OB43 O 0.5779(7) 0.2618(4) 0.0481(2) 0.259(5) Uani 1 1 d D U . . .
CB12 C 0.6741(18) 0.4840(7) 0.0319(4) 0.317(10) Uani 1 1 d D U . . .
HB12 H 0.684619 0.508912 0.027502 0.381 Uiso 1 1 calc R U . . .
CB22 C 0.6172(17) 0.4822(7) 0.0374(5) 0.314(10) Uani 1 1 d D U . . .
HB22 H 0.600565 0.491443 0.022306 0.377 Uiso 1 1 calc R U . . .
CB32 C 0.5987(17) 0.4446(8) 0.0413(4) 0.306(11) Uani 1 1 d D U . . .
HB32 H 0.612730 0.435343 0.057030 0.367 Uiso 1 1 calc R U . . .
CB42 C 0.6147(16) 0.4188(7) 0.0201(4) 0.292(9) Uani 1 1 d D U . . .
HB42 H 0.598030 0.425262 0.004358 0.350 Uiso 1 1 calc R U . . .
CB52 C 0.6699(16) 0.4203(8) 0.0170(5) 0.308(11) Uani 1 1 d D U . . .
HB52 H 0.687932 0.408046 0.030671 0.369 Uiso 1 1 calc R U . . .
OB52 O 0.6866(11) 0.4583(5) 0.0128(2) 0.323(9) Uani 1 1 d D U . . .
CB62 C 0.681(2) 0.4037(13) -0.0092(8) 0.43(2) Uani 1 1 d D U . . .
HB6O H 0.668044 0.378888 -0.010299 0.517 Uiso 1 1 calc R U . . .
HB6P H 0.665861 0.418448 -0.022286 0.517 Uiso 1 1 calc R U . . .
CB72 C 0.750(3) 0.4004(16) -0.0377(9) 0.44(2) Uani 1 1 d D U . . .
NB12 N 0.735(2) 0.4036(11) -0.0119(7) 0.44(2) Uani 1 1 d D U . . .
NB22 N 0.798(3) 0.4037(14) -0.0416(11) 0.51(3) Uani 1 1 d D U . . .
HB2O H 0.809430 0.405028 -0.056718 0.612 Uiso 1 1 calc R U . . .
HB2P H 0.818327 0.404551 -0.029085 0.612 Uiso 1 1 calc R U . . .
NB32 N 0.719(2) 0.3992(8) -0.0586(7) 0.46(2) Uani 1 1 d D U . . .
HB3O H 0.731719 0.400546 -0.073426 0.552 Uiso 1 1 calc R U . . .
HB3P H 0.687710 0.396997 -0.056607 0.552 Uiso 1 1 calc R U . . .
OB22 O 0.6060(11) 0.5072(4) 0.0568(2) 0.322(10) Uani 1 1 d D U . . .
HB2Q H 0.591920 0.496407 0.068329 0.387 Uiso 1 1 calc R U . . .
OB32 O 0.5481(13) 0.4438(6) 0.0433(4) 0.325(9) Uani 1 1 d D U . . .
HB3Q H 0.538989 0.422630 0.046010 0.390 Uiso 1 1 calc R U . . .
OB42 O 0.6039(8) 0.3831(5) 0.0269(2) 0.271(6) Uani 1 1 d D U . . .
P1 P 0.9479(4) 0.2589(4) 0.2839(3) 0.318(4) Uani 1 1 d . . . . .
O1 O 0.9073(11) 0.2327(11) 0.2737(5) 0.392(15) Uani 1 1 d . . . . .
O2 O 0.9915(7) 0.2316(6) 0.2887(4) 0.307(8) Uani 1 1 d . . . . .
O3 O 0.9292(8) 0.2786(6) 0.3059(4) 0.302(7) Uani 1 1 d . . . . .
O4 O 0.9600(9) 0.2875(6) 0.2628(3) 0.305(7) Uani 1 1 d . . . . .
P2 P 0.7442(5) 0.3552(5) 0.3565(3) 0.348(5) Uani 1 1 d . . . . .
O5 O 0.7290(12) 0.3690(13) 0.3797(5) 0.44(2) Uani 1 1 d . . . . .
O6 O 0.7701(9) 0.3841(7) 0.3414(4) 0.335(10) Uani 1 1 d . . . . .
O7 O 0.7024(8) 0.3380(9) 0.3409(4) 0.329(10) Uani 1 1 d . . . . .
O8 O 0.7865(9) 0.3199(10) 0.3615(6) 0.377(13) Uani 1 1 d . . . . .
P3 P 0.7195(9) 0.4672(5) 0.3622(4) 0.388(7) Uani 1 1 d . U . . .
O9 O 0.7386(17) 0.4944(10) 0.3847(6) 0.408(16) Uani 1 1 d . U . . .
O10 O 0.6920(11) 0.4846(12) 0.3393(5) 0.398(17) Uani 1 1 d . U . . .
O11 O 0.7566(18) 0.4501(8) 0.3472(7) 0.42(2) Uani 1 1 d . U . . .
O12 O 0.688(2) 0.4437(11) 0.3737(8) 0.49(3) Uani 1 1 d . U . . .
P4 P 0.8483(18) 0.3577(18) 0.0336(10) 0.54(3) Uani 0.4 1 d D U P . .
O13 O 0.839(2) 0.3156(17) 0.0326(19) 0.46(4) Uani 0.4 1 d D U P . .
O14 O 0.8844(19) 0.370(3) 0.0122(11) 0.49(5) Uani 0.4 1 d D U P . .
O15 O 0.7968(18) 0.3776(18) 0.0303(12) 0.48(5) Uani 0.4 1 d D U P . .
O16 O 0.872(3) 0.369(3) 0.0593(11) 0.62(6) Uani 0.4 1 d D U P . .
P5 P 0.1980(9) 0.1168(5) 0.1380(3) 0.284(7) Uani 0.4 1 d D U P . .
O17 O 0.2154(13) 0.0838(6) 0.1525(4) 0.245(13) Uani 0.4 1 d D U P . .
O18 O 0.2257(18) 0.1233(11) 0.1129(6) 0.35(3) Uani 0.4 1 d D U P . .
O19 O 0.207(2) 0.1530(9) 0.1548(8) 0.36(2) Uani 0.4 1 d D U P . .
O20 O 0.1405(10) 0.1160(13) 0.1343(9) 0.33(2) Uani 0.4 1 d D U P . .
P6 P 0.9335(14) 0.0786(14) 0.0213(6) 0.52(3) Uani 0.4 1 d D U P . .
O21 O 0.916(2) 0.0871(19) -0.0062(5) 0.54(5) Uani 0.4 1 d D U P . .
O22 O 0.943(2) 0.1161(18) 0.0350(8) 0.48(5) Uani 0.4 1 d D U P . .
O23 O 0.9815(19) 0.055(2) 0.0205(11) 0.57(5) Uani 0.4 1 d D U P . .
O24 O 0.8914(17) 0.0586(17) 0.0359(8) 0.46(4) Uani 0.4 1 d D U P . .
P7 P 0.848(2) 0.2034(12) 0.0462(9) 0.53(3) Uani 0.4 1 d D U P . .
O25 O 0.8585(19) 0.1642(11) 0.0554(10) 0.35(3) Uani 0.4 1 d D U P . .
O26 O 0.877(2) 0.2315(13) 0.0623(10) 0.46(4) Uani 0.4 1 d D U P . .
O27 O 0.792(2) 0.2129(17) 0.0488(14) 0.44(4) Uani 0.4 1 d D U P . .
O28 O 0.863(4) 0.207(2) 0.0186(8) 0.60(6) Uani 0.4 1 d D U P . .
NA2 N 0.9393(9) 0.1941(6) 0.2317(5) 0.292(8) Uani 1 1 d . . . . .
OW1 O 0.2468(12) 0.1552(8) 0.2431(4) 0.303(12) Uani 0.67 1 d . . P . .
OW3 O 0.3039(13) 0.3718(8) 0.2037(5) 0.249(11) Uani 0.45 1 d . . P . .
OW4 O 0.0528(9) 0.4058(9) 0.1783(7) 0.264(13) Uani 0.45 1 d . . P . .
OW5 O 0.5780(11) 0.1532(7) 0.2137(10) 0.271(18) Uani 0.4 1 d . . P . .
OW6 O 0.9090(13) 0.4922(8) 0.2281(5) 0.239(11) Uani 0.4 1 d . . P . .
OW7 O 0.0140(13) 0.1756(8) 0.1774(6) 0.244(12) Uani 0.4 1 d . . P . .
OW8 O 0.2956(9) 0.4475(8) 0.2012(5) 0.214(8) Uani 0.4 1 d . . P . .
OW9 O 0.030(3) 0.0900(16) 0.0575(10) 0.43(6) Uani 0.25 1 d . U P . .
OW10 O 0.301(2) 0.1213(13) 0.0958(6) 0.278(19) Uani 0.35 1 d . U P . .
OW11 O 0.228(3) 0.1879(11) 0.0884(8) 0.34(3) Uani 0.35 1 d . U P . .
OW12 O 0.3823(11) 0.3784(11) 0.1499(5) 0.228(12) Uani 0.35 1 d . . P . .
OW13 O 0.7090(17) 0.3910(12) 0.0770(11) 0.34(2) Uani 0.5 1 d . . P . .
OW14 O -0.0059(15) 0.4747(17) 0.2362(9) 0.30(3) Uani 0.3 1 d . . P . .
OW15 O 0.0552(9) 0.3319(8) 0.1603(6) 0.191(9) Uani 0.3 1 d . . P . .
OW16 O 0.381(4) 0.3598(14) 0.2318(12) 0.33(3) Uani 0.3 1 d . . P . .
OW18 O 0.161(2) 0.1530(9) 0.2083(6) 0.242(16) Uani 0.3 1 d . . P . .
OW19 O 0.5795(14) 0.3560(15) -0.1072(7) 0.251(18) Uani 0.3 1 d . . P . .
OW20 O 0.316(2) 0.375(3) 0.0340(13) 0.36(5) Uani 0.25 1 d . U P . .
OW21 O 0.082(3) 0.224(2) 0.0958(15) 0.39(5) Uani 0.35 1 d . U P . .
OW22 O 0.273(4) 0.2716(18) 0.0655(15) 0.46(6) Uani 0.35 1 d . U P . .
OW23 O 0.563(3) 0.486(3) 0.2125(12) 0.48(5) Uani 0.5 1 d . U P . .
OW24 O 0.384(2) 0.468(2) 0.2323(17) 0.29(3) Uani 0.2 1 d . . P . .
OW25 O 0.6543(15) 0.081(2) 0.2394(9) 0.24(3) Uani 0.2 1 d . . P . .
OW26 O 0.5121(17) 0.1119(16) 0.159(2) 0.30(4) Uani 0.2 1 d . U P . .
OW27 O 0.700(4) 0.0184(17) 0.0488(8) 0.29(4) Uani 0.2 1 d . U P . .
OW28 O 0.578(2) 0.064(3) 0.162(3) 0.41(7) Uani 0.2 1 d . U P . .
OW29 O 0.500000 0.519(3) 0.250000 0.38(6) Uani 0.3 2 d S TU P . .
OW30 O 0.406(2) 0.455(2) 0.1578(10) 0.33(3) Uani 0.35 1 d . U P . .
OW31 O 0.440(5) 0.446(4) 0.1982(14) 0.34(7) Uani 0.15 1 d . U P A 1
OW31 O 0.448(3) 0.3466(16) 0.197(3) 0.33(6) Uani 0.15 1 d . U P B 2
OW32 O 0.590(3) 0.4063(18) 0.1917(9) 0.34(3) Uani 0.35 1 d . U P . .
OW34 O 0.667(3) 0.335(3) 0.0823(8) 0.31(3) Uani 0.25 1 d . . P . .
OW35 O 0.8218(15) 0.2051(16) 0.0969(7) 0.234(18) Uani 0.25 1 d . . P . .
OW36 O 0.828(2) 0.0119(14) 0.0379(7) 0.30(4) Uani 0.25 1 d D . P . .
OW37 O 0.6235(19) 0.0459(15) 0.1172(11) 0.28(3) Uani 0.25 1 d . . P . .
OW39 O 0.016(4) 0.209(3) 0.0452(16) 0.38(6) Uani 0.2 1 d . U P . .
OW40 O 0.824(2) 0.326(5) 0.1039(17) 0.39(8) Uani 0.15 1 d . U P . .
OW41 O 0.329(3) 0.147(3) 0.216(2) 0.21(3) Uani 0.1 1 d . . P . .
OW42 O 0.4246(12) 0.1771(15) 0.1098(8) 0.29(2) Uani 0.4 1 d . . P . .
OW43 O 0.419(2) 0.1416(19) 0.240(2) 0.28(3) Uani 0.2 1 d . . P . .
OW44 O 0.759(3) 0.380(4) 0.1202(12) 0.36(7) Uani 0.2 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0028 '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 0.0111 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0188 0.0105 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1522 0.1570 '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
OA48 CA11 OA51 109.8(18) . . ?
OA48 CA11 CA21 109(2) . . ?
OA51 CA11 CA21 108(2) . . ?
OA21 CA21 CA31 112(2) . . ?
OA21 CA21 CA11 110(2) . . ?
CA31 CA21 CA11 114(2) . . ?
OA31 CA31 CA41 114(2) . . ?
OA31 CA31 CA21 105(2) . . ?
CA41 CA31 CA21 108(3) . . ?
OA41 CA41 CA51 108(2) . . ?
OA41 CA41 CA31 103(2) . . ?
CA51 CA41 CA31 110(2) . . ?
CA41 CA51 OA51 106(2) . . ?
CA41 CA51 CA61 113(2) . . ?
OA51 CA51 CA61 105.3(18) . . ?
CA11 OA51 CA51 116.6(16) . . ?
NA11 CA61 CA51 112.7(18) . . ?
NA11 CA71 NA21 119(3) . . ?
NA11 CA71 NA31 120(3) . . ?
NA21 CA71 NA31 121(3) . . ?
CA71 NA11 CA61 124(3) . . ?
CA41 OA41 CA12 118.4(18) . . ?
OA58 CA18 OA47 109.6(13) . . ?
OA58 CA18 CA28 107.1(13) . . ?
OA47 CA18 CA28 106.8(13) . . ?
OA28 CA28 CA38 114.1(15) . . ?
OA28 CA28 CA18 106.2(13) . . ?
CA38 CA28 CA18 111.6(14) . . ?
OA38 CA38 CA48 109.5(14) . . ?
OA38 CA38 CA28 106.7(15) . . ?
CA48 CA38 CA28 111.7(16) . . ?
OA48 CA48 CA38 112.7(17) . . ?
OA48 CA48 CA58 112.5(17) . . ?
CA38 CA48 CA58 106.5(14) . . ?
OA58 CA58 CA68 109.0(17) . . ?
OA58 CA58 CA48 111.9(16) . . ?
CA68 CA58 CA48 109.2(16) . . ?
CA58 OA58 CA18 116.6(13) . . ?
NA18 CA68 CA58 112.0(15) . . ?
NA28 CA78 NA18 119(2) . . ?
NA28 CA78 NA38 118(2) . . ?
NA18 CA78 NA38 123(2) . . ?
CA78 NA18 CA68 127(2) . . ?
CA48 OA48 CA11 115.8(16) . . ?
OA57 CA17 OA46 110.6(16) . . ?
OA57 CA17 CA27 110.4(15) . . ?
OA46 CA17 CA27 106.9(15) . . ?
OA27 CA27 CA37 116.3(17) . . ?
OA27 CA27 CA17 106.5(14) . . ?
CA37 CA27 CA17 113.2(14) . . ?
OA37 CA37 CA27 111.9(14) . . ?
OA37 CA37 CA47 108.0(13) . . ?
CA27 CA37 CA47 109.9(17) . . ?
OA47 CA47 CA37 108.3(15) . . ?
OA47 CA47 CA57 110.0(14) . . ?
CA37 CA47 CA57 107.6(14) . . ?
OA57 CA57 CA47 108.2(15) . . ?
OA57 CA57 CA67 102.7(17) . . ?
CA47 CA57 CA67 110.9(15) . . ?
CA17 OA57 CA57 112.5(14) . . ?
NA17 CA67 CA57 112.9(17) . . ?
NA27 CA77 NA37 124(2) . . ?
NA27 CA77 NA17 112(3) . . ?
NA37 CA77 NA17 123(2) . . ?
CA77 NA17 CA67 122(2) . . ?
CA18 OA47 CA47 116.0(13) . . ?
OA56 CA16 OA45 112.1(16) . . ?
OA56 CA16 CA26 109.5(17) . . ?
OA45 CA16 CA26 109.7(15) . . ?
OA26 CA26 CA36 112.5(16) . . ?
OA26 CA26 CA16 108.3(17) . . ?
CA36 CA26 CA16 109.7(16) . . ?
OA36 CA36 CA46 109.8(16) . . ?
OA36 CA36 CA26 110.4(15) . . ?
CA46 CA36 CA26 109.3(17) . . ?
OA46 CA46 CA36 108.9(14) . . ?
OA46 CA46 CA56 108.8(15) . . ?
CA36 CA46 CA56 110.7(17) . . ?
OA56 CA56 CA46 107.5(15) . . ?
OA56 CA56 CA66 106.5(15) . . ?
CA46 CA56 CA66 110.9(18) . . ?
CA16 OA56 CA56 113.6(14) . . ?
NA16 CA66 CA56 110.6(18) . . ?
NA26 CA76 NA16 122(3) . . ?
NA26 CA76 NA36 118(3) . . ?
NA16 CA76 NA36 119(3) . . ?
CA76 NA16 CA66 123(2) . . ?
CA17 OA46 CA46 116.9(13) . . ?
OA44 CA15 OA55 110(2) . . ?
OA44 CA15 CA25 110.0(15) . . ?
OA55 CA15 CA25 106.2(18) . . ?
OA25 CA25 CA15 110.3(17) . . ?
OA25 CA25 CA35 105.2(17) . . ?
CA15 CA25 CA35 113(2) . . ?
OA35 CA35 CA45 107.4(16) . . ?
OA35 CA35 CA25 113(2) . . ?
CA45 CA35 CA25 107.8(17) . . ?
OA45 CA45 CA35 108.7(15) . . ?
OA45 CA45 CA55 107.2(18) . . ?
CA35 CA45 CA55 111.2(16) . . ?
OA55 CA55 CA45 109.3(19) . . ?
OA55 CA55 CA65 102.9(15) . . ?
CA45 CA55 CA65 113.9(17) . . ?
CA15 OA55 CA55 116.6(13) . . ?
NA15 CA65 CA55 110.1(17) . . ?
NA15 CA75 NA35 121(3) . . ?
NA15 CA75 NA25 118(3) . . ?
NA35 CA75 NA25 121(3) . . ?
CA75 NA15 CA65 123(3) . . ?
CA16 OA45 CA45 117.6(12) . . ?
OA43 CA14 OA54 113(2) . . ?
OA43 CA14 CA24 107.2(17) . . ?
OA54 CA14 CA24 106(2) . . ?
OA24 CA24 CA34 113.7(15) . . ?
OA24 CA24 CA14 111.3(17) . . ?
CA34 CA24 CA14 110.3(19) . . ?
CA44 CA34 CA24 109.9(17) . . ?
CA44 CA34 OA34 109.5(18) . . ?
CA24 CA34 OA34 105.8(19) . . ?
CA54 CA44 OA44 113.9(19) . . ?
CA54 CA44 CA34 106.2(19) . . ?
OA44 CA44 CA34 107.4(17) . . ?
OA54 CA54 CA44 106(3) . . ?
OA54 CA54 CA64 104.4(17) . . ?
CA44 CA54 CA64 110(2) . . ?
CA14 OA54 CA54 114.5(14) . . ?
NA14 CA64 CA54 112(2) . . ?
NA34 CA74 NA14 107(4) . . ?
NA34 CA74 NA24 126(3) . . ?
NA14 CA74 NA24 127(4) . . ?
CA74 NA14 CA64 115(3) . . ?
CA15 OA44 CA44 117.1(15) . . ?
OA53 CA13 OA42 110.1(17) . . ?
OA53 CA13 CA23 108(2) . . ?
OA42 CA13 CA23 106.0(19) . . ?
OA23 CA23 CA33 108.5(15) . . ?
OA23 CA23 CA13 110(2) . . ?
CA33 CA23 CA13 114.7(18) . . ?
OA33 CA33 CA23 113.6(16) . . ?
OA33 CA33 CA43 109.2(18) . . ?
CA23 CA33 CA43 103.6(16) . . ?
OA43 CA43 CA53 110.4(17) . . ?
OA43 CA43 CA33 107.3(15) . . ?
CA53 CA43 CA33 109(2) . . ?
OA53 CA53 CA43 108.6(16) . . ?
OA53 CA53 CA63 103.8(17) . . ?
CA43 CA53 CA63 112(2) . . ?
CA13 OA53 CA53 114.3(15) . . ?
NA13 CA63 CA53 111(2) . . ?
NA13 CA73 NA23 127(3) . . ?
NA13 CA73 NA33 116(3) . . ?
NA23 CA73 NA33 117(3) . . ?
CA73 NA13 CA63 127(2) . . ?
CA14 OA43 CA43 110.5(18) . . ?
OA52 CA12 OA41 110(2) . . ?
OA52 CA12 CA22 108(3) . . ?
OA41 CA12 CA22 105(2) . . ?
OA22 CA22 CA32 106(2) . . ?
OA22 CA22 CA12 107(3) . . ?
CA32 CA22 CA12 114(2) . . ?
CA22 CA32 OA32 116(2) . . ?
CA22 CA32 CA42 106(2) . . ?
OA32 CA32 CA42 106(2) . . ?
OA42 CA42 CA52 105(2) . . ?
OA42 CA42 CA32 112(3) . . ?
CA52 CA42 CA32 114(3) . . ?
OA52 CA52 CA42 107(2) . . ?
OA52 CA52 CA62 103(3) . . ?
CA42 CA52 CA62 118(2) . . ?
CA12 OA52 CA52 117(2) . . ?
NA12 CA62 CA52 109(3) . . ?
NA12 CA72 NA22 119(3) . . ?
NA12 CA72 NA32 124(3) . . ?
NA22 CA72 NA32 116(3) . . ?
CA72 NA12 CA62 125(3) . . ?
CA13 OA42 CA42 118(2) . . ?
OB48 CB11 OB51 105.6(16) . . ?
OB48 CB11 CB21 106.0(19) . . ?
OB51 CB11 CB21 105.3(19) . . ?
OB21 CB21 CB31 115(2) . . ?
OB21 CB21 CB11 104(2) . . ?
CB31 CB21 CB11 114(2) . . ?
OB31 CB31 CB21 104.3(19) . . ?
OB31 CB31 CB41 108.9(18) . . ?
CB21 CB31 CB41 112(2) . . ?
OB41 CB41 CB51 110(2) . . ?
OB41 CB41 CB31 106(2) . . ?
CB51 CB41 CB31 109(2) . . ?
OB51 CB51 CB41 111(2) . . ?
OB51 CB51 CB61 107(2) . . ?
CB41 CB51 CB61 113(3) . . ?
CB51 OB51 CB11 118.4(18) . . ?
NB11 CB61 CB51 112(3) . . ?
NB11 CB71 NB21 127(6) . . ?
NB11 CB71 NB31 116(5) . . ?
NB21 CB71 NB31 117(5) . . ?
CB71 NB11 CB61 127(5) . . ?
CB41 OB41 CB12 113(2) . . ?
OB47 CB18 OB58 105(2) . . ?
OB47 CB18 CB28 110(2) . . ?
OB58 CB18 CB28 109.4(19) . . ?
OB28 CB28 CB18 110.4(18) . . ?
OB28 CB28 CB38 106.8(17) . . ?
CB18 CB28 CB38 113(2) . . ?
OB38 CB38 CB48 112.5(16) . . ?
OB38 CB38 CB28 111(2) . . ?
CB48 CB38 CB28 110(2) . . ?
OB48 CB48 CB58 117(2) . . ?
OB48 CB48 CB38 108.0(19) . . ?
CB58 CB48 CB38 110.4(17) . . ?
OB58 CB58 CB48 113(2) . . ?
OB58 CB58 CB68 111(2) . . ?
CB48 CB58 CB68 113.0(18) . . ?
CB58 OB58 CB18 122.1(18) . . ?
NB18 CB68 CB58 113(2) . . ?
NB28 CB78 NB38 114(4) . . ?
NB28 CB78 NB18 110(4) . . ?
NB38 CB78 NB18 134(5) . . ?
CB78 NB18 CB68 115(4) . . ?
CB48 OB48 CB11 117(2) . . ?
OB46 CB17 OB57 109.1(17) . . ?
OB46 CB17 CB27 112.4(19) . . ?
OB57 CB17 CB27 106.4(19) . . ?
OB27 CB27 CB17 108.1(16) . . ?
OB27 CB27 CB37 107.8(16) . . ?
CB17 CB27 CB37 114.1(18) . . ?
OB37 CB37 CB27 107.1(15) . . ?
OB37 CB37 CB47 105.3(18) . . ?
CB27 CB37 CB47 105.1(16) . . ?
OB47 CB47 CB57 106.6(15) . . ?
OB47 CB47 CB37 104.4(15) . . ?
CB57 CB47 CB37 106.7(18) . . ?
OB57 CB57 CB67 103.5(16) . . ?
OB57 CB57 CB47 105.6(17) . . ?
CB67 CB57 CB47 114(2) . . ?
CB57 OB57 CB17 112.8(14) . . ?
NB17 CB67 CB57 117(2) . . ?
NB37 CB77 NB27 129(4) . . ?
NB37 CB77 NB17 122(4) . . ?
NB27 CB77 NB17 109(4) . . ?
CB77 NB17 CB67 117(3) . . ?
CB18 OB47 CB47 112.4(17) . . ?
OB56 CB16 OB45 112.3(16) . . ?
OB56 CB16 CB26 109.7(18) . . ?
OB45 CB16 CB26 108.3(14) . . ?
OB26 CB26 CB36 109.3(15) . . ?
OB26 CB26 CB16 108.6(18) . . ?
CB36 CB26 CB16 110.6(16) . . ?
OB36 CB36 CB26 111.9(16) . . ?
OB36 CB36 CB46 106.7(16) . . ?
CB26 CB36 CB46 110.4(17) . . ?
OB46 CB46 CB56 112.3(15) . . ?
OB46 CB46 CB36 107.9(15) . . ?
CB56 CB46 CB36 107.1(18) . . ?
OB56 CB56 CB46 113.7(16) . . ?
OB56 CB56 CB66 104.6(16) . . ?
CB46 CB56 CB66 108.2(19) . . ?
CB16 OB56 CB56 111.6(15) . . ?
NB16 CB66 CB56 108(2) . . ?
NB36 CB76 NB26 123(3) . . ?
NB36 CB76 NB16 119(3) . . ?
NB26 CB76 NB16 118(3) . . ?
CB76 NB16 CB66 119(2) . . ?
CB17 OB46 CB46 116.4(15) . . ?
OB55 CB15 OB44 109(2) . . ?
OB55 CB15 CB25 111.6(17) . . ?
OB44 CB15 CB25 110.6(17) . . ?
OB25 CB25 CB35 116.1(17) . . ?
OB25 CB25 CB15 110.7(19) . . ?
CB35 CB25 CB15 109(2) . . ?
OB35 CB35 CB25 108(2) . . ?
OB35 CB35 CB45 111.6(17) . . ?
CB25 CB35 CB45 109.6(17) . . ?
OB45 CB45 CB55 112(2) . . ?
OB45 CB45 CB35 107.3(16) . . ?
CB55 CB45 CB35 109.6(17) . . ?
OB55 CB55 CB45 110(2) . . ?
OB55 CB55 CB65 104.1(18) . . ?
CB45 CB55 CB65 110.9(17) . . ?
CB15 OB55 CB55 113.8(16) . . ?
NB15 CB65 CB55 112.6(17) . . ?
NB15 CB75 NB25 119(4) . . ?
NB15 CB75 NB35 122(3) . . ?
NB25 CB75 NB35 118(3) . . ?
CB75 NB15 CB65 124(3) . . ?
CB45 OB45 CB16 118.6(14) . . ?
OB54 CB14 OB43 110(3) . . ?
OB54 CB14 CB24 107(2) . . ?
OB43 CB14 CB24 110(3) . . ?
OB24 CB24 CB34 109(2) . . ?
OB24 CB24 CB14 107(2) . . ?
CB34 CB24 CB14 112(3) . . ?
OB34 CB34 CB24 113(3) . . ?
OB34 CB34 CB44 111(2) . . ?
CB24 CB34 CB44 108(2) . . ?
OB44 CB44 CB54 108(2) . . ?
OB44 CB44 CB34 108.1(17) . . ?
CB54 CB44 CB34 108(2) . . ?
OB54 CB54 CB44 109(3) . . ?
OB54 CB54 CB64 105(2) . . ?
CB44 CB54 CB64 106(2) . . ?
CB14 OB54 CB54 115.5(18) . . ?
CB54 CB64 NB14 106(2) . . ?
NB14 CB74 NB24 115(5) . . ?
NB14 CB74 NB34 117(5) . . ?
NB24 CB74 NB34 128(4) . . ?
CB74 NB14 CB64 121(4) . . ?
CB15 OB44 CB44 115.2(18) . . ?
OB53 CB13 CB23 112(3) . . ?
OB53 CB13 OB42 106(3) . . ?
CB23 CB13 OB42 115(2) . . ?
OB23 CB23 CB13 107(3) . . ?
OB23 CB23 CB33 107(2) . . ?
CB13 CB23 CB33 113(3) . . ?
OB33 CB33 CB23 110(3) . . ?
OB33 CB33 CB43 107(3) . . ?
CB23 CB33 CB43 106(2) . . ?
OB43 CB43 CB53 111(2) . . ?
OB43 CB43 CB33 107(2) . . ?
CB53 CB43 CB33 109(2) . . ?
OB53 CB53 CB43 108(3) . . ?
OB53 CB53 CB63 106(2) . . ?
CB43 CB53 CB63 118(3) . . ?
CB53 OB53 CB13 114.3(18) . . ?
NB13 CB63 CB53 122(3) . . ?
NB23 CB73 NB33 139(5) . . ?
NB23 CB73 NB13 108(5) . . ?
NB33 CB73 NB13 114(5) . . ?
CB73 NB13 CB63 116(5) . . ?
CB14 OB43 CB43 113.6(18) . . ?
OB52 CB12 OB41 107(2) . . ?
OB52 CB12 CB22 110(3) . . ?
OB41 CB12 CB22 105(3) . . ?
OB22 CB22 CB32 115(3) . . ?
OB22 CB22 CB12 109(3) . . ?
CB32 CB22 CB12 113(3) . . ?
OB32 CB32 CB22 112(3) . . ?
OB32 CB32 CB42 109(3) . . ?
CB22 CB32 CB42 112(2) . . ?
OB42 CB42 CB52 106(2) . . ?
OB42 CB42 CB32 109(2) . . ?
CB52 CB42 CB32 110(3) . . ?
OB52 CB52 CB42 111(3) . . ?
OB52 CB52 CB62 100(2) . . ?
CB42 CB52 CB62 106(3) . . ?
CB12 OB52 CB52 116(2) . . ?
NB12 CB62 CB52 106(4) . . ?
NB22 CB72 NB32 118(4) . . ?
NB22 CB72 NB12 116(6) . . ?
NB32 CB72 NB12 126(4) . . ?
CB72 NB12 CB62 113(4) . . ?
CB42 OB42 CB13 118.1(18) . . ?
O3 P1 O1 109.8(16) . . ?
O3 P1 O2 115.9(15) . . ?
O1 P1 O2 101.1(18) . . ?
O3 P1 O4 108.8(14) . . ?
O1 P1 O4 107.9(17) . . ?
O2 P1 O4 112.8(14) . . ?
O5 P2 O6 111(2) . . ?
O5 P2 O7 114.5(17) . . ?
O6 P2 O7 109.6(16) . . ?
O5 P2 O8 109(2) . . ?
O6 P2 O8 107.2(16) . . ?
O7 P2 O8 105.1(18) . . ?
O12 P3 O11 115(3) . . ?
O12 P3 O10 108(3) . . ?
O11 P3 O10 94(2) . . ?
O12 P3 O9 104(3) . . ?
O11 P3 O9 117(3) . . ?
O10 P3 O9 118(2) . . ?
O13 P4 O16 110(2) . . ?
O13 P4 O14 110(2) . . ?
O16 P4 O14 109(2) . . ?
O13 P4 O15 108(2) . . ?
O16 P4 O15 110(2) . . ?
O14 P4 O15 110(2) . . ?
O17 P5 O18 114.4(18) . . ?
O17 P5 O20 111.2(18) . . ?
O18 P5 O20 111.7(19) . . ?
O17 P5 O19 108.8(18) . . ?
O18 P5 O19 106.0(18) . . ?
O20 P5 O19 104(2) . . ?
O23 P6 O24 111(2) . . ?
O23 P6 O22 111(2) . . ?
O24 P6 O22 107.3(19) . . ?
O23 P6 O21 110(2) . . ?
O24 P6 O21 110(2) . . ?
O22 P6 O21 108(2) . . ?
O28 P7 O25 110(2) . . ?
O28 P7 O26 110(2) . . ?
O25 P7 O26 110(2) . . ?
O28 P7 O27 109(2) . . ?
O25 P7 O27 111(2) . . ?
O26 P7 O27 107(2) . . ?
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
CA11 OA48 1.40(2) . ?
CA11 OA51 1.43(3) . ?
CA11 CA21 1.53(3) . ?
CA21 OA21 1.42(3) . ?
CA21 CA31 1.52(4) . ?
CA31 OA31 1.46(3) . ?
CA31 CA41 1.47(3) . ?
CA41 OA41 1.43(3) . ?
CA41 CA51 1.45(3) . ?
CA51 OA51 1.46(3) . ?
CA51 CA61 1.54(3) . ?
CA61 NA11 1.50(3) . ?
CA71 NA11 1.32(3) . ?
CA71 NA21 1.34(3) . ?
CA71 NA31 1.37(3) . ?
OA41 CA12 1.52(3) . ?
CA18 OA58 1.427(18) . ?
CA18 OA47 1.435(19) . ?
CA18 CA28 1.59(2) . ?
CA28 OA28 1.441(18) . ?
CA28 CA38 1.53(2) . ?
CA38 OA38 1.39(2) . ?
CA38 CA48 1.50(2) . ?
CA48 OA48 1.37(2) . ?
CA48 CA58 1.61(3) . ?
CA58 OA58 1.37(2) . ?
CA58 CA68 1.52(2) . ?
CA68 NA18 1.44(3) . ?
CA78 NA28 1.33(3) . ?
CA78 NA18 1.34(3) . ?
CA78 NA38 1.37(3) . ?
CA17 OA57 1.40(2) . ?
CA17 OA46 1.44(2) . ?
CA17 CA27 1.56(2) . ?
CA27 OA27 1.40(2) . ?
CA27 CA37 1.46(2) . ?
CA37 OA37 1.435(18) . ?
CA37 CA47 1.52(2) . ?
CA47 OA47 1.45(2) . ?
CA47 CA57 1.55(2) . ?
CA57 OA57 1.44(2) . ?
CA57 CA67 1.56(3) . ?
CA67 NA17 1.50(2) . ?
CA77 NA27 1.30(3) . ?
CA77 NA37 1.31(3) . ?
CA77 NA17 1.37(3) . ?
CA16 OA56 1.40(2) . ?
CA16 OA45 1.41(2) . ?
CA16 CA26 1.55(3) . ?
CA26 OA26 1.44(2) . ?
CA26 CA36 1.50(2) . ?
CA36 OA36 1.45(2) . ?
CA36 CA46 1.47(3) . ?
CA46 OA46 1.45(2) . ?
CA46 CA56 1.54(3) . ?
CA56 OA56 1.46(2) . ?
CA56 CA66 1.55(3) . ?
CA66 NA16 1.47(3) . ?
CA76 NA26 1.34(3) . ?
CA76 NA16 1.35(3) . ?
CA76 NA36 1.39(3) . ?
CA15 OA44 1.41(3) . ?
CA15 OA55 1.44(3) . ?
CA15 CA25 1.48(3) . ?
CA25 OA25 1.44(3) . ?
CA25 CA35 1.57(3) . ?
CA35 OA35 1.44(2) . ?
CA35 CA45 1.50(3) . ?
CA45 OA45 1.43(2) . ?
CA45 CA55 1.52(3) . ?
CA55 OA55 1.50(2) . ?
CA55 CA65 1.56(3) . ?
CA65 NA15 1.53(3) . ?
CA75 NA15 1.31(3) . ?
CA75 NA35 1.33(3) . ?
CA75 NA25 1.34(4) . ?
CA14 OA43 1.39(3) . ?
CA14 OA54 1.44(2) . ?
CA14 CA24 1.57(3) . ?
CA24 OA24 1.45(2) . ?
CA24 CA34 1.52(3) . ?
CA34 CA44 1.52(3) . ?
CA34 OA34 1.53(3) . ?
CA44 CA54 1.48(3) . ?
CA44 OA44 1.49(2) . ?
CA54 OA54 1.45(2) . ?
CA54 CA64 1.61(3) . ?
CA64 NA14 1.49(4) . ?
CA74 NA34 1.30(4) . ?
CA74 NA14 1.37(4) . ?
CA74 NA24 1.40(4) . ?
CA13 OA53 1.38(3) . ?
CA13 OA42 1.44(3) . ?
CA13 CA23 1.52(3) . ?
CA23 OA23 1.45(2) . ?
CA23 CA33 1.50(3) . ?
CA33 OA33 1.39(2) . ?
CA33 CA43 1.54(3) . ?
CA43 OA43 1.40(2) . ?
CA43 CA53 1.50(3) . ?
CA53 OA53 1.44(2) . ?
CA53 CA63 1.53(3) . ?
CA63 NA13 1.44(3) . ?
CA73 NA13 1.31(3) . ?
CA73 NA23 1.31(3) . ?
CA73 NA33 1.40(3) . ?
CA12 OA52 1.40(3) . ?
CA12 CA22 1.55(3) . ?
CA22 OA22 1.43(3) . ?
CA22 CA32 1.43(3) . ?
CA32 OA32 1.45(3) . ?
CA32 CA42 1.51(3) . ?
CA42 OA42 1.46(3) . ?
CA42 CA52 1.50(3) . ?
CA52 OA52 1.45(3) . ?
CA52 CA62 1.52(4) . ?
CA62 NA12 1.47(3) . ?
CA72 NA12 1.33(4) . ?
CA72 NA22 1.34(3) . ?
CA72 NA32 1.38(4) . ?
CB11 OB48 1.44(2) . ?
CB11 OB51 1.50(3) . ?
CB11 CB21 1.59(3) . ?
CB21 OB21 1.42(2) . ?
CB21 CB31 1.50(3) . ?
CB31 OB31 1.40(3) . ?
CB31 CB41 1.55(3) . ?
CB41 OB41 1.39(3) . ?
CB41 CB51 1.48(3) . ?
CB51 OB51 1.46(3) . ?
CB51 CB61 1.57(3) . ?
CB61 NB11 1.39(4) . ?
CB71 NB11 1.32(5) . ?
CB71 NB21 1.42(5) . ?
CB71 NB31 1.43(5) . ?
OB41 CB12 1.43(3) . ?
CB18 OB47 1.42(3) . ?
CB18 OB58 1.44(3) . ?
CB18 CB28 1.48(3) . ?
CB28 OB28 1.43(2) . ?
CB28 CB38 1.58(3) . ?
CB38 OB38 1.39(2) . ?
CB38 CB48 1.56(3) . ?
CB48 OB48 1.39(3) . ?
CB48 CB58 1.49(3) . ?
CB58 OB58 1.35(3) . ?
CB58 CB68 1.56(3) . ?
CB68 NB18 1.50(3) . ?
CB78 NB28 1.38(4) . ?
CB78 NB38 1.40(5) . ?
CB78 NB18 1.43(5) . ?
CB17 OB46 1.38(2) . ?
CB17 OB57 1.48(2) . ?
CB17 CB27 1.53(3) . ?
CB27 OB27 1.44(2) . ?
CB27 CB37 1.53(3) . ?
CB37 OB37 1.42(2) . ?
CB37 CB47 1.57(3) . ?
CB47 OB47 1.48(2) . ?
CB47 CB57 1.56(3) . ?
CB57 OB57 1.42(2) . ?
CB57 CB67 1.51(3) . ?
CB67 NB17 1.47(3) . ?
CB77 NB37 1.28(4) . ?
CB77 NB27 1.39(4) . ?
CB77 NB17 1.45(4) . ?
CB16 OB56 1.41(2) . ?
CB16 OB45 1.42(2) . ?
CB16 CB26 1.58(3) . ?
CB26 OB26 1.42(2) . ?
CB26 CB36 1.44(3) . ?
CB36 OB36 1.43(2) . ?
CB36 CB46 1.59(3) . ?
CB46 OB46 1.43(2) . ?
CB46 CB56 1.50(3) . ?
CB56 OB56 1.41(2) . ?
CB56 CB66 1.56(3) . ?
CB66 NB16 1.46(3) . ?
CB76 NB36 1.22(3) . ?
CB76 NB26 1.37(3) . ?
CB76 NB16 1.43(3) . ?
CB15 OB55 1.39(2) . ?
CB15 OB44 1.42(3) . ?
CB15 CB25 1.50(3) . ?
CB25 OB25 1.47(3) . ?
CB25 CB35 1.49(3) . ?
CB35 OB35 1.40(2) . ?
CB35 CB45 1.56(3) . ?
CB45 OB45 1.39(2) . ?
CB45 CB55 1.48(3) . ?
CB55 OB55 1.41(3) . ?
CB55 CB65 1.56(3) . ?
CB65 NB15 1.51(3) . ?
CB75 NB15 1.34(3) . ?
CB75 NB25 1.35(3) . ?
CB75 NB35 1.39(3) . ?
CB14 OB54 1.36(3) . ?
CB14 OB43 1.42(3) . ?
CB14 CB24 1.57(4) . ?
CB24 OB24 1.45(3) . ?
CB24 CB34 1.48(3) . ?
CB34 OB34 1.42(3) . ?
CB34 CB44 1.54(3) . ?
CB44 OB44 1.48(2) . ?
CB44 CB54 1.51(4) . ?
CB54 OB54 1.45(3) . ?
CB54 CB64 1.58(3) . ?
CB64 NB14 1.61(4) . ?
CB74 NB14 1.28(4) . ?
CB74 NB24 1.31(4) . ?
CB74 NB34 1.36(4) . ?
CB13 OB53 1.46(3) . ?
CB13 CB23 1.47(4) . ?
CB13 OB42 1.49(4) . ?
CB23 OB23 1.40(3) . ?
CB23 CB33 1.48(3) . ?
CB33 OB33 1.43(3) . ?
CB33 CB43 1.60(3) . ?
CB43 OB43 1.45(3) . ?
CB43 CB53 1.50(4) . ?
CB53 OB53 1.39(3) . ?
CB53 CB63 1.53(4) . ?
CB63 NB13 1.48(4) . ?
CB73 NB23 1.25(4) . ?
CB73 NB33 1.35(5) . ?
CB73 NB13 1.45(4) . ?
CB12 OB52 1.42(3) . ?
CB12 CB22 1.56(4) . ?
CB22 OB22 1.41(3) . ?
CB22 CB32 1.47(4) . ?
CB32 OB32 1.37(4) . ?
CB32 CB42 1.53(3) . ?
CB42 OB42 1.38(3) . ?
CB42 CB52 1.49(4) . ?
CB52 OB52 1.47(3) . ?
CB52 CB62 1.55(4) . ?
CB62 NB12 1.45(5) . ?
CB72 NB22 1.31(5) . ?
CB72 NB32 1.39(5) . ?
CB72 NB12 1.44(4) . ?
P1 O3 1.46(2) . ?
P1 O1 1.55(3) . ?
P1 O2 1.56(2) . ?
P1 O4 1.56(2) . ?
P2 O5 1.39(3) . ?
P2 O6 1.50(2) . ?
P2 O7 1.53(2) . ?
P2 O8 1.74(3) . ?
P3 O12 1.36(3) . ?
P3 O11 1.42(3) . ?
P3 O10 1.56(3) . ?
P3 O9 1.63(3) . ?
P4 O13 1.55(3) . ?
P4 O16 1.56(3) . ?
P4 O14 1.56(3) . ?
P4 O15 1.57(3) . ?
P5 O17 1.503(19) . ?
P5 O18 1.55(2) . ?
P5 O20 1.56(2) . ?
P5 O19 1.61(2) . ?
P6 O23 1.55(2) . ?
P6 O24 1.55(3) . ?
P6 O22 1.57(3) . ?
P6 O21 1.57(3) . ?
P7 O28 1.53(3) . ?
P7 O25 1.54(3) . ?
P7 O26 1.55(3) . ?
P7 O27 1.55(3) . ?
OW14 OW14 1.50(10) 3 ?
