# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P21M_a
_database_code_depnum_ccdc_archive 'CCDC 2124136'
loop_
_audit_author_name
_audit_author_address
tiantian
;HUST
China
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H39 N O5'
_chemical_formula_weight         433.57

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.822
_cell_length_b                   19.228
_cell_length_c                   14.308
_cell_angle_alpha                90
_cell_angle_beta                 101.44
_cell_angle_gamma                90
_cell_volume                     2648.3
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    51359
_cell_measurement_theta_min      3.1390
_cell_measurement_theta_max      73.6950

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69204
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.901
_diffrn_reflns_theta_max         73.981
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10604
_reflns_number_gt                10506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+0.8276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4948 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10604
_refine_ls_number_parameters     579
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.04780(16) 0.61198(8) 0.18440(11) 0.0231(3) Uani 1 1 d . . . . .
N1 N 1.12955(18) 0.59714(10) 0.04762(13) 0.0218(4) Uani 1 1 d . . . . .
H1N H 1.210593 0.582901 0.075205 0.026 Uiso 1 1 calc R U . . .
C1 C 1.2163(3) 0.42462(14) -0.13322(18) 0.0346(5) Uani 1 1 d . . . . .
H1A H 1.173121 0.425829 -0.199568 0.052 Uiso 1 1 calc R U . . .
H1B H 1.159332 0.398308 -0.098727 0.052 Uiso 1 1 calc R U . . .
H1C H 1.305995 0.403160 -0.125936 0.052 Uiso 1 1 calc R U . . .
O2 O 0.66756(16) 0.60027(9) -0.02636(11) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.68767(18) 0.36104(9) 0.43005(13) 0.0195(3) Uani 1 1 d . . . . .
H2N H 0.607603 0.378311 0.406023 0.023 Uiso 1 1 calc R U . . .
C2 C 1.2326(2) 0.49851(12) -0.09425(16) 0.0256(5) Uani 1 1 d . . . . .
H2 H 1.272999 0.495904 -0.025980 0.031 Uiso 1 1 calc R U . . .
O3 O 0.70547(16) 0.43224(8) 0.16821(12) 0.0253(3) Uani 1 1 d . . . . .
C3 C 1.3315(3) 0.53976(15) -0.1424(2) 0.0376(6) Uani 1 1 d . . . . .
H3A H 1.290619 0.546116 -0.208604 0.056 Uiso 1 1 calc R U . . .
H3B H 1.417486 0.514881 -0.136950 0.056 Uiso 1 1 calc R U . . .
H3C H 1.348878 0.584333 -0.112180 0.056 Uiso 1 1 calc R U . . .
O4 O 0.60713(16) 0.51825(9) 0.28715(11) 0.0244(3) Uani 1 1 d . . . . .
H4 H 0.680(3) 0.5044(16) 0.3240(19) 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0909(2) 0.53401(11) -0.10575(16) 0.0231(4) Uani 1 1 d . . . . .
H4A H 1.054361 0.540638 -0.173274 0.028 Uiso 1 1 calc R U . . .
H4B H 1.028196 0.502892 -0.081632 0.028 Uiso 1 1 calc R U . . .
C5 C 1.0901(2) 0.60388(12) -0.05595(15) 0.0215(4) Uani 1 1 d . . . . .
H5 H 1.155428 0.635280 -0.078302 0.026 Uiso 1 1 calc R U . . .
O5 O 0.39727(15) 0.55715(8) 0.14521(12) 0.0218(3) Uani 1 1 d . . . . .
H5A H 0.373(2) 0.5500(15) 0.190(2) 0.033 Uiso 1 1 calc R U . . .
O6 O 1.43601(15) 0.43037(9) 0.36154(11) 0.0230(3) Uani 1 1 d . . . . .
H6 H 1.459(2) 0.4654(14) 0.329(2) 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0332(2) 0.61424(10) 0.09660(15) 0.0197(4) Uani 1 1 d . . . . .
C7 C 0.9008(2) 0.63678(11) 0.02736(15) 0.0199(4) Uani 1 1 d . . . . .
O7 O 1.25288(16) 0.52898(8) 0.28426(11) 0.0206(3) Uani 1 1 d . . . . .
H7 H 1.185(3) 0.5512(14) 0.254(2) 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9447(2) 0.63906(12) -0.07182(15) 0.0216(4) Uani 1 1 d . . . . .
H8 H 0.878811 0.611497 -0.117614 0.026 Uiso 1 1 calc R U . . .
O8 O 1.07700(15) 0.43355(8) 0.18873(10) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.9489(2) 0.71442(13) -0.11037(17) 0.0270(5) Uani 1 1 d . . . . .
H9 H 0.852170 0.730181 -0.125702 0.032 Uiso 1 1 calc R U . . .
O9 O 1.12509(16) 0.31102(8) 0.43143(11) 0.0247(3) Uani 1 1 d . . . . .
C10 C 1.0220(2) 0.76175(12) -0.03072(18) 0.0277(5) Uani 1 1 d . . . . .
O10 O 0.80257(15) 0.46428(7) 0.43873(11) 0.0208(3) Uani 1 1 d . . . . .
C12 C 1.0009(3) 0.71622(15) -0.20404(19) 0.0364(6) Uani 1 1 d . . . . .
H12A H 0.954231 0.680984 -0.246100 0.055 Uiso 1 1 calc R U . . .
H12B H 1.099149 0.707763 -0.191680 0.055 Uiso 1 1 calc R U . . .
H12C H 0.981924 0.761046 -0.233279 0.055 Uiso 1 1 calc R U . . .
C11 C 1.1417(3) 0.80680(14) -0.0430(2) 0.0357(6) Uani 1 1 d . . . . .
H11A H 1.216488 0.778072 -0.054751 0.054 Uiso 1 1 calc R U . . .
H11B H 1.172517 0.833595 0.013843 0.054 Uiso 1 1 calc R U . . .
H11C H 1.112788 0.837588 -0.096078 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8528(2) 0.71138(11) 0.05427(16) 0.0226(4) Uani 1 1 d . . . . .
H14 H 0.775074 0.725184 0.003553 0.027 Uiso 1 1 calc R U . . .
C13 C 0.9716(2) 0.76036(11) 0.04928(17) 0.0253(5) Uani 1 1 d . . . . .
H13 H 1.008573 0.788792 0.100641 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5637(3) 0.76024(13) 0.0747(2) 0.0352(6) Uani 1 1 d . . . . .
H17A H 0.609509 0.782048 0.029052 0.053 Uiso 1 1 calc R U . . .
H17B H 0.510676 0.794329 0.101099 0.053 Uiso 1 1 calc R U . . .
H17C H 0.502810 0.724445 0.043840 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6708(2) 0.72861(11) 0.15353(18) 0.0264(5) Uani 1 1 d . . . . .
C15 C 0.7998(2) 0.71062(11) 0.14480(17) 0.0238(4) Uani 1 1 d . . . . .
H15 H 0.861011 0.696557 0.199748 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6213(3) 0.71287(13) 0.24468(19) 0.0300(5) Uani 1 1 d . . . . .
H18A H 0.591179 0.755699 0.270146 0.036 Uiso 1 1 calc R U . . .
H18B H 0.697953 0.694288 0.291312 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5001(2) 0.66013(12) 0.22904(18) 0.0268(5) Uani 1 1 d . . . . .
H19A H 0.488984 0.642362 0.290532 0.032 Uiso 1 1 calc R U . . .
H19B H 0.415094 0.684186 0.200782 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5203(2) 0.59880(11) 0.16518(15) 0.0202(4) Uani 1 1 d . . . . .
H20 H 0.536235 0.617613 0.104593 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6434(2) 0.55168(11) 0.20634(15) 0.0200(4) Uani 1 1 d . . . . .
H21 H 0.726389 0.580308 0.227330 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6707(2) 0.49937(11) 0.12872(15) 0.0200(4) Uani 1 1 d . . . . .
H22 H 0.587965 0.496129 0.077790 0.024 Uiso 1 1 calc R U . . .
C23 C 0.7957(2) 0.52141(11) 0.08651(17) 0.0233(4) Uani 1 1 d . . . . .
H23A H 0.874392 0.528262 0.138572 0.028 Uiso 1 1 calc R U . . .
H23B H 0.818895 0.483425 0.047860 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7771(2) 0.58679(11) 0.02594(14) 0.0193(4) Uani 1 1 d . . . . .
C25 C 0.5905(3) 0.38660(12) 0.15581(19) 0.0307(5) Uani 1 1 d . . . . .
H25A H 0.551498 0.382041 0.089057 0.046 Uiso 1 1 calc R U . . .
H25B H 0.521654 0.404938 0.188216 0.046 Uiso 1 1 calc R U . . .
H25C H 0.620396 0.341824 0.181715 0.046 Uiso 1 1 calc R U . . .
C26 C 1.1684(3) 0.41387(12) 0.12828(16) 0.0269(5) Uani 1 1 d . . . . .
H26A H 1.188617 0.365110 0.135896 0.040 Uiso 1 1 calc R U . . .
H26B H 1.253113 0.439976 0.144801 0.040 Uiso 1 1 calc R U . . .
H26C H 1.125531 0.423188 0.063182 0.040 Uiso 1 1 calc R U . . .
C27 C 1.1279(2) 0.41613(11) 0.28579(14) 0.0192(4) Uani 1 1 d . . . . .
H27 H 1.190539 0.376087 0.289797 0.023 Uiso 1 1 calc R U . . .
C28 C 1.2053(2) 0.47847(11) 0.34291(14) 0.0190(4) Uani 1 1 d . . . . .
H28 H 1.142299 0.501066 0.378716 0.023 Uiso 1 1 calc R U . . .
C29 C 1.3330(2) 0.45253(11) 0.41327(15) 0.0196(4) Uani 1 1 d . . . . .
H29 H 1.304459 0.411438 0.445062 0.024 Uiso 1 1 calc R U . . .
C30 C 1.3934(2) 0.50464(12) 0.49102(15) 0.0236(4) Uani 1 1 d . . . . .
H30A H 1.413346 0.547761 0.461202 0.028 Uiso 1 1 calc R U . . .
H30B H 1.480531 0.486555 0.526753 0.028 Uiso 1 1 calc R U . . .
C31 C 1.2952(2) 0.52037(12) 0.56145(15) 0.0228(4) Uani 1 1 d . . . . .
H31A H 1.347628 0.543293 0.617597 0.027 Uiso 1 1 calc R U . . .
H31B H 1.222569 0.551938 0.531275 0.027 Uiso 1 1 calc R U . . .
C32 C 1.2293(2) 0.45489(11) 0.59152(14) 0.0204(4) Uani 1 1 d . . . . .
C33 C 1.3305(2) 0.40111(13) 0.64028(16) 0.0260(5) Uani 1 1 d . . . . .
H33A H 1.374352 0.378720 0.594017 0.039 Uiso 1 1 calc R U . . .
H33B H 1.281884 0.367089 0.670254 0.039 Uiso 1 1 calc R U . . .
H33C H 1.399913 0.423257 0.687647 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0914(2) 0.44713(11) 0.57170(14) 0.0200(4) Uani 1 1 d . . . . .
H34 H 1.038324 0.485877 0.549028 0.024 Uiso 1 1 calc R U . . .
C35 C 1.0283(2) 0.35093(11) 0.41486(15) 0.0189(4) Uani 1 1 d . . . . .
C36 C 1.0006(2) 0.39677(11) 0.32700(15) 0.0205(4) Uani 1 1 d . . . . .
H36A H 0.957113 0.439352 0.342630 0.025 Uiso 1 1 calc R U . . .
H36B H 0.934513 0.373210 0.277810 0.025 Uiso 1 1 calc R U . . .
C37 C 0.9273(2) 0.35412(11) 0.48479(14) 0.0183(4) Uani 1 1 d . . . . .
C38 C 1.0148(2) 0.38070(11) 0.58310(15) 0.0204(4) Uani 1 1 d . . . . .
H38 H 1.085550 0.345240 0.605144 0.024 Uiso 1 1 calc R U . . .
C39 C 0.8011(2) 0.39976(11) 0.44960(14) 0.0182(4) Uani 1 1 d . . . . .
C40 C 0.8630(2) 0.28134(11) 0.49873(15) 0.0213(4) Uani 1 1 d . . . . .
H40 H 0.906470 0.246274 0.464447 0.026 Uiso 1 1 calc R U . . .
C41 C 0.7072(2) 0.28724(11) 0.45186(15) 0.0195(4) Uani 1 1 d . . . . .
H41 H 0.651215 0.274352 0.498773 0.023 Uiso 1 1 calc R U . . .
C42 C 0.6658(2) 0.24134(11) 0.36390(16) 0.0230(4) Uani 1 1 d . . . . .
H42A H 0.688968 0.193552 0.382214 0.028 Uiso 1 1 calc R U . . .
H42B H 0.721349 0.254618 0.317775 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5122(2) 0.24433(13) 0.31508(18) 0.0284(5) Uani 1 1 d . . . . .
H43 H 0.488667 0.292903 0.298462 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4898(3) 0.20203(15) 0.2226(2) 0.0394(6) Uani 1 1 d . . . . .
H44A H 0.393666 0.203976 0.191963 0.059 Uiso 1 1 calc R U . . .
H44B H 0.516125 0.154545 0.236991 0.059 Uiso 1 1 calc R U . . .
H44C H 0.545726 0.221056 0.180861 0.059 Uiso 1 1 calc R U . . .
C45 C 0.4173(3) 0.21898(17) 0.3799(2) 0.0426(6) Uani 1 1 d . . . . .
H45A H 0.322777 0.219572 0.345648 0.064 Uiso 1 1 calc R U . . .
H45B H 0.426537 0.248934 0.434437 0.064 Uiso 1 1 calc R U . . .
H45C H 0.442662 0.172400 0.400448 0.064 Uiso 1 1 calc R U . . .
C46 C 0.8517(2) 0.32145(14) 0.66385(16) 0.0286(5) Uani 1 1 d . . . . .
C47 C 0.8841(2) 0.26007(13) 0.60575(17) 0.0288(5) Uani 1 1 d . . . . .
H47 H 0.983689 0.250950 0.626696 0.035 Uiso 1 1 calc R U . . .
C48 C 0.7484(3) 0.31434(19) 0.7279(2) 0.0433(7) Uani 1 1 d . . . . .
H48A H 0.658124 0.304978 0.690053 0.065 Uiso 1 1 calc R U . . .
H48B H 0.745551 0.356768 0.762793 0.065 Uiso 1 1 calc R U . . .
H48C H 0.775626 0.276718 0.771723 0.065 Uiso 1 1 calc R U . . .
C49 C 0.8105(3) 0.19172(15) 0.6180(2) 0.0394(6) Uani 1 1 d . . . . .
H49A H 0.711762 0.198495 0.601540 0.059 Uiso 1 1 calc R U . . .
H49B H 0.835707 0.176720 0.683181 0.059 Uiso 1 1 calc R U . . .
H49C H 0.837598 0.156983 0.577138 0.059 Uiso 1 1 calc R U . . .
C50 C 0.9182(2) 0.38080(13) 0.65286(15) 0.0247(4) Uani 1 1 d . . . . .
H50 H 0.905333 0.420594 0.687017 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C6 1.237(3) . ?
N1 C6 1.326(3) . ?
N1 C5 1.461(3) . ?
N1 H1N 0.8600 . ?
C1 C2 1.523(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2 C24 1.210(3) . ?
N2 C39 1.323(3) . ?
N2 C41 1.457(3) . ?
N2 H2N 0.8600 . ?
C2 C3 1.521(3) . ?
C2 C4 1.529(3) . ?
C2 H2 0.9800 . ?
O3 C25 1.413(3) . ?
O3 C22 1.423(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O4 C21 1.428(3) . ?
O4 H4 0.84(4) . ?
C4 C5 1.522(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C8 1.556(3) . ?
C5 H5 0.9800 . ?
O5 C20 1.431(2) . ?
O5 H5A 0.74(3) . ?
O6 C29 1.432(2) . ?
O6 H6 0.88(3) . ?
C6 C7 1.533(3) . ?
C7 C24 1.546(3) . ?
C7 C8 1.563(3) . ?
C7 C14 1.581(3) . ?
O7 C28 1.421(2) . ?
O7 H7 0.83(3) . ?
C8 C9 1.554(3) . ?
C8 H8 0.9800 . ?
O8 C26 1.416(3) . ?
O8 C27 1.420(2) . ?
C9 C10 1.522(3) . ?
C9 C12 1.526(3) . ?
C9 H9 0.9800 . ?
O9 C35 1.208(3) . ?
C10 C13 1.334(3) . ?
C10 C11 1.499(3) . ?
O10 C39 1.251(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 C15 1.489(3) . ?
C14 C13 1.512(3) . ?
C14 H14 0.9800 . ?
C13 H13 0.9300 . ?
C17 C16 1.509(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 C15 1.343(3) . ?
C16 C18 1.510(4) . ?
C15 H15 0.9300 . ?
C18 C19 1.545(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.529(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.532(3) . ?
C20 H20 0.9800 . ?
C21 C22 1.560(3) . ?
C21 H21 0.9800 . ?
C22 C23 1.532(3) . ?
C22 H22 0.9800 . ?
C23 C24 1.517(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C36 1.530(3) . ?
C27 C28 1.561(3) . ?
C27 H27 0.9800 . ?
C28 C29 1.527(3) . ?
C28 H28 0.9800 . ?
C29 C30 1.527(3) . ?
C29 H29 0.9800 . ?
C30 C31 1.557(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.516(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.336(3) . ?
C32 C33 1.506(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C38 1.508(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.515(3) . ?
C35 C37 1.543(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C39 1.520(3) . ?
C37 C40 1.564(3) . ?
C37 C38 1.581(3) . ?
C38 C50 1.507(3) . ?
C38 H38 0.9800 . ?
C40 C41 1.549(3) . ?
C40 C47 1.559(3) . ?
C40 H40 0.9800 . ?
C41 C42 1.525(3) . ?
C41 H41 0.9800 . ?
C42 C43 1.533(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C45 1.519(4) . ?
C43 C44 1.531(4) . ?
C43 H43 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C50 1.340(3) . ?
C46 C48 1.501(3) . ?
C46 C47 1.513(4) . ?
C47 C49 1.527(3) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9300 . ?

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
C6 N1 C5 116.12(17) . . ?
C6 N1 H1N 121.9 . . ?
C5 N1 H1N 121.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C39 N2 C41 115.67(17) . . ?
C39 N2 H2N 122.2 . . ?
C41 N2 H2N 122.2 . . ?
C3 C2 C1 110.5(2) . . ?
C3 C2 C4 111.6(2) . . ?
C1 C2 C4 110.4(2) . . ?
C3 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C4 C2 H2 108.0 . . ?
C25 O3 C22 112.99(17) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C21 O4 H4 109.5 . . ?
C5 C4 C2 115.67(18) . . ?
C5 C4 H4A 108.4 . . ?
C2 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C2 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
N1 C5 C4 111.81(18) . . ?
N1 C5 C8 103.76(16) . . ?
C4 C5 C8 113.94(18) . . ?
N1 C5 H5 109.0 . . ?
C4 C5 H5 109.0 . . ?
C8 C5 H5 109.0 . . ?
C20 O5 H5A 109.5 . . ?
C29 O6 H6 109.5 . . ?
O1 C6 N1 125.2(2) . . ?
O1 C6 C7 125.39(19) . . ?
N1 C6 C7 109.37(18) . . ?
C6 C7 C24 113.35(17) . . ?
C6 C7 C8 104.07(17) . . ?
C24 C7 C8 111.28(17) . . ?
C6 C7 C14 110.77(17) . . ?
C24 C7 C14 107.22(16) . . ?
C8 C7 C14 110.17(17) . . ?
C28 O7 H7 109.5 . . ?
C9 C8 C5 111.63(17) . . ?
C9 C8 C7 112.33(18) . . ?
C5 C8 C7 105.42(16) . . ?
C9 C8 H8 109.1 . . ?
C5 C8 H8 109.1 . . ?
C7 C8 H8 109.1 . . ?
C26 O8 C27 113.05(16) . . ?
C10 C9 C12 117.0(2) . . ?
C10 C9 C8 109.48(18) . . ?
C12 C9 C8 111.7(2) . . ?
C10 C9 H9 105.9 . . ?
C12 C9 H9 105.9 . . ?
C8 C9 H9 105.9 . . ?
C13 C10 C11 123.1(2) . . ?
C13 C10 C9 115.5(2) . . ?
C11 C10 C9 121.4(2) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C14 C13 116.96(19) . . ?
C15 C14 C7 112.06(18) . . ?
C13 C14 C7 106.49(17) . . ?
C15 C14 H14 106.9 . . ?
C13 C14 H14 106.9 . . ?
C7 C14 H14 106.9 . . ?
C10 C13 C14 118.3(2) . . ?
C10 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 C17 124.4(2) . . ?
C15 C16 C18 120.0(2) . . ?
C17 C16 C18 115.5(2) . . ?
C16 C15 C14 125.3(2) . . ?
C16 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
C16 C18 C19 112.2(2) . . ?
C16 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C16 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 113.90(18) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O5 C20 C19 110.26(17) . . ?
O5 C20 C21 108.46(16) . . ?
C19 C20 C21 114.37(18) . . ?
O5 C20 H20 107.8 . . ?
C19 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
O4 C21 C20 105.83(16) . . ?
O4 C21 C22 113.07(17) . . ?
C20 C21 C22 109.97(17) . . ?
O4 C21 H21 109.3 . . ?
C20 C21 H21 109.3 . . ?
C22 C21 H21 109.3 . . ?
O3 C22 C23 105.05(16) . . ?
O3 C22 C21 111.31(17) . . ?
C23 C22 C21 111.51(17) . . ?
O3 C22 H22 109.6 . . ?
C23 C22 H22 109.6 . . ?
C21 C22 H22 109.6 . . ?
C24 C23 C22 116.04(18) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
O2 C24 C23 121.51(19) . . ?
O2 C24 C7 118.33(18) . . ?
C23 C24 C7 120.14(18) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 C27 C36 106.15(16) . . ?
O8 C27 C28 111.81(16) . . ?
C36 C27 C28 109.60(16) . . ?
O8 C27 H27 109.7 . . ?
C36 C27 H27 109.7 . . ?
C28 C27 H27 109.7 . . ?
O7 C28 C29 106.82(16) . . ?
O7 C28 C27 113.48(16) . . ?
C29 C28 C27 110.20(17) . . ?
O7 C28 H28 108.7 . . ?
C29 C28 H28 108.7 . . ?
C27 C28 H28 108.7 . . ?
O6 C29 C30 111.06(17) . . ?
O6 C29 C28 109.16(16) . . ?
C30 C29 C28 114.55(18) . . ?
O6 C29 H29 107.2 . . ?
C30 C29 H29 107.2 . . ?
C28 C29 H29 107.2 . . ?
C29 C30 C31 113.44(17) . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 112.10(18) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C34 C32 C33 124.7(2) . . ?
C34 C32 C31 120.26(19) . . ?
C33 C32 C31 114.96(18) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C38 125.3(2) . . ?
C32 C34 H34 117.3 . . ?
C38 C34 H34 117.3 . . ?
O9 C35 C36 122.47(19) . . ?
O9 C35 C37 118.68(18) . . ?
C36 C35 C37 118.84(17) . . ?
C35 C36 C27 115.82(17) . . ?
C35 C36 H36A 108.3 . . ?
C27 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
C27 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C39 C37 C35 113.23(16) . . ?
C39 C37 C40 103.62(16) . . ?
C35 C37 C40 112.00(17) . . ?
C39 C37 C38 111.82(17) . . ?
C35 C37 C38 106.50(16) . . ?
C40 C37 C38 109.74(16) . . ?
C50 C38 C34 117.63(18) . . ?
C50 C38 C37 106.70(16) . . ?
C34 C38 C37 111.87(17) . . ?
C50 C38 H38 106.7 . . ?
C34 C38 H38 106.7 . . ?
C37 C38 H38 106.7 . . ?
O10 C39 N2 124.17(19) . . ?
O10 C39 C37 125.81(19) . . ?
N2 C39 C37 110.02(17) . . ?
C41 C40 C47 111.85(18) . . ?
C41 C40 C37 105.58(16) . . ?
C47 C40 C37 112.43(17) . . ?
C41 C40 H40 109.0 . . ?
C47 C40 H40 109.0 . . ?
C37 C40 H40 109.0 . . ?
N2 C41 C42 112.62(17) . . ?
N2 C41 C40 103.93(16) . . ?
C42 C41 C40 113.18(17) . . ?
N2 C41 H41 109.0 . . ?
C42 C41 H41 109.0 . . ?
C40 C41 H41 109.0 . . ?
C41 C42 C43 115.55(18) . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C45 C43 C44 110.9(2) . . ?
C45 C43 C42 112.2(2) . . ?
C44 C43 C42 109.5(2) . . ?
C45 C43 H43 108.1 . . ?
C44 C43 H43 108.1 . . ?
C42 C43 H43 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 C46 C48 123.6(3) . . ?
C50 C46 C47 116.0(2) . . ?
C48 C46 C47 120.4(2) . . ?
C46 C47 C49 116.8(2) . . ?
C46 C47 C40 109.48(19) . . ?
C49 C47 C40 111.4(2) . . ?
C46 C47 H47 106.1 . . ?
C49 C47 H47 106.1 . . ?
C40 C47 H47 106.1 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C38 117.5(2) . . ?
C46 C50 H50 121.2 . . ?
C38 C50 H50 121.2 . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.036



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_zyh_AM3454_0m
_database_code_depnum_ccdc_archive 'CCDC 2125036'
loop_
_audit_author_name
_audit_author_address
tiantian
;HUST
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H41 N O5'
_chemical_formula_sum            'C26 H41 N O5'
_chemical_formula_weight         447.60

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   10.6788(2)
_cell_length_b                   10.6788(2)
_cell_length_c                   36.8679(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3641.03(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      4.78
_cell_measurement_theta_max      69.52

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   0.3994
_exptl_transmission_factor_max   0.5220
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.669
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24948
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         4.782
_diffrn_reflns_theta_max         70.239
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4488
_reflns_number_gt                4457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+5.0434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1784 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4488
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6582(5) 0.2608(5) 1.01562(10) 0.0583(12) Uani 1 1 d . . . . .
H1 H 0.713(9) 0.348(9) 1.012(2) 0.087 Uiso 1 1 d . U . . .
O2 O 0.8408(4) 0.0292(5) 0.89604(9) 0.0563(11) Uani 1 1 d . . . . .
O3 O 0.4728(4) -0.0297(6) 0.98586(10) 0.0721(15) Uani 1 1 d . . . . .
H41 H 0.4365 -0.0589 1.0065 0.108 Uiso 1 1 calc R U . . .
N1 N 1.2432(4) 0.1950(4) 0.95229(8) 0.0231(7) Uani 1 1 d . . . . .
H1A H 1.3001 0.2059 0.9707 0.028 Uiso 1 1 calc R U . . .
O5 O 1.1501(3) 0.3279(3) 0.97655(6) 0.0229(6) Uani 1 1 d . . . . .
O4 O 0.6213(4) -0.1694(5) 0.97414(12) 0.0729(14) Uani 1 1 d . . . . .
C1 C 0.6866(7) 0.2019(8) 0.98322(12) 0.0575(18) Uani 1 1 d . . . . .
H36 H 0.7939 0.2488 0.9804 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6285(5) 0.0437(7) 0.98851(13) 0.0491(14) Uani 1 1 d . . . . .
H13 H 0.6549 0.0282 1.0135 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6842(5) -0.0225(7) 0.96188(13) 0.0497(14) Uani 1 1 d . . . . .
H14 H 0.6464 -0.0210 0.9372 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8491(4) 0.0496(5) 0.96040(11) 0.0348(10) Uani 1 1 d . . . . .
H15 H 0.8914 0.1386 0.9753 0.042 Uiso 1 1 calc R U . . .
H16 H 0.8784 -0.0165 0.9714 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9116(5) 0.0887(6) 0.92233(11) 0.0360(11) Uani 1 1 d . . . . .
C6 C 1.0700(4) 0.2076(5) 0.91695(10) 0.0258(8) Uani 1 1 d . . . . .
C7 C 1.1522(4) 0.1536(5) 0.89266(10) 0.0246(8) Uani 1 1 d . . . . .
H25 H 1.0786 0.0630 0.8803 0.029 Uiso 1 1 calc R U . . .
C8 C 1.2370(4) 0.1119(5) 0.91980(10) 0.0260(8) Uani 1 1 d . . . . .
H31 H 1.3370 0.1473 0.9105 0.031 Uiso 1 1 calc R U . . .
C9 C 1.1655(5) -0.0486(5) 0.92828(12) 0.0346(10) Uani 1 1 d . . . . .
H26 H 1.0619 -0.0803 0.9317 0.041 Uiso 1 1 calc R U . A 1
H30 H 1.2023 -0.0534 0.9526 0.041 Uiso 1 1 calc R U . A 1
C11 C 1.3220(6) -0.1201(6) 0.89227(14) 0.0464(12) Uani 1 1 d . . . . .
H28 H 1.3792 -0.1312 0.9115 0.070 Uiso 1 1 calc R U . B 1
H2 H 1.3674 -0.0181 0.8853 0.070 Uiso 1 1 calc R U . B 1
H29 H 1.3175 -0.1780 0.8712 0.070 Uiso 1 1 calc R U . B 1
C12 C 0.6281(6) 0.2429(9) 0.95008(14) 0.0609(18) Uani 1 1 d . . . . .
H3 H 0.5932 0.1640 0.9320 0.073 Uiso 1 1 calc R U . . .
H35 H 0.5447 0.2534 0.9576 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7419(7) 0.3833(8) 0.93258(13) 0.0605(18) Uani 1 1 d . . . . .
H4 H 0.6934 0.4252 0.9182 0.073 Uiso 1 1 calc R U . . .
H34 H 0.7996 0.4534 0.9518 0.073 Uiso 1 1 calc R U . . .
C14 C 0.8422(7) 0.3591(7) 0.90797(12) 0.0502(15) Uani 1 1 d . . . . .
C15 C 0.7795(7) 0.3012(9) 0.87097(13) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.7403 0.3592 0.8607 0.101 Uiso 1 1 calc R U . . .
H5 H 0.7019 0.2004 0.8732 0.101 Uiso 1 1 calc R U . . .
H6 H 0.8554 0.3066 0.8550 0.101 Uiso 1 1 calc R U . . .
C16 C 0.9689(6) 0.3782(6) 0.91944(11) 0.0421(12) Uani 1 1 d . . . . .
H33 H 1.0008 0.4208 0.9427 0.051 Uiso 1 1 calc R U . . .
C17 C 1.0667(5) 0.3385(5) 0.89892(10) 0.0325(10) Uani 1 1 d . . . . .
H32 H 1.0235 0.3061 0.8742 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5946(8) -0.2696(9) 0.9460(2) 0.089(3) Uani 1 1 d . . . . .
H18A H 0.6842 -0.2414 0.9321 0.107 Uiso 1 1 calc R U . . .
H18B H 0.5201 -0.2744 0.9292 0.107 Uiso 1 1 calc R U . . .
C19 C 0.5385(13) -0.4246(12) 0.9658(4) 0.161(6) Uani 1 1 d . . . . .
H19A H 0.6207 -0.4267 0.9770 0.241 Uiso 1 1 calc R U . . .
H19B H 0.4933 -0.5023 0.9478 0.241 Uiso 1 1 calc R U . . .
H19C H 0.4676 -0.4385 0.9845 0.241 Uiso 1 1 calc R U . . .
C20 C 1.1582(4) 0.2526(4) 0.95217(9) 0.0217(8) Uani 1 1 d . . . . .
C21 C 1.2436(5) 0.2647(5) 0.86271(10) 0.0300(9) Uani 1 1 d . . . . .
H24 H 1.1723 0.2551 0.8438 0.036 Uiso 1 1 calc R U . . .
C22 C 1.3100(5) 0.4184(5) 0.87626(11) 0.0337(10) Uani 1 1 d . . . . .
C23 C 1.2212(6) 0.4541(5) 0.89344(11) 0.0356(10) Uani 1 1 d . . . . .
H17 H 1.2553 0.5499 0.9019 0.043 Uiso 1 1 calc R U . . .
C24 C 1.4652(6) 0.5242(6) 0.86813(14) 0.0529(14) Uani 1 1 d . . . . .
H20 H 1.4884 0.6206 0.8765 0.079 Uiso 1 1 calc R U . . .
H18 H 1.4816 0.5265 0.8419 0.079 Uiso 1 1 calc R U . . .
H19 H 1.5271 0.4946 0.8807 0.079 Uiso 1 1 calc R U . . .
C25 C 1.3460(5) 0.2255(6) 0.84350(12) 0.0396(11) Uani 1 1 d . . . . .
H21 H 1.3851 0.2851 0.8217 0.059 Uiso 1 1 calc R U . . .
H22 H 1.2931 0.1231 0.8366 0.059 Uiso 1 1 calc R U . . .
H23 H 1.4255 0.2430 0.8598 0.059 Uiso 1 1 calc R U . . .
C10 C 1.166(2) -0.172(2) 0.9064(7) 0.040(5) Uani 0.322(16) 1 d . . P C 1
H10 H 1.1339 -0.2593 0.9222 0.048 Uiso 0.322(16) 1 calc R U P C 1
C26 C 1.067(2) -0.2096(17) 0.8743(4) 0.046(5) Uani 0.322(16) 1 d . . P C 1
H26A H 1.1039 -0.1261 0.8580 0.069 Uiso 0.322(16) 1 calc R U P C 1
H26B H 0.9701 -0.2354 0.8827 0.069 Uiso 0.322(16) 1 calc R U P C 1
H26C H 1.0629 -0.2917 0.8613 0.069 Uiso 0.322(16) 1 calc R U P C 1
C10A C 1.1740(10) -0.1283(11) 0.8938(2) 0.031(2) Uani 0.678(16) 1 d . . P C 2
H10A H 1.1579 -0.0853 0.8714 0.037 Uiso 0.678(16) 1 calc R U P C 2
C26A C 1.0607(10) -0.2864(8) 0.8970(2) 0.048(3) Uani 0.678(16) 1 d . . P C 2
H26D H 1.0666 -0.3390 0.8759 0.072 Uiso 0.678(16) 1 calc R U P C 2
H26E H 0.9645 -0.2961 0.8979 0.072 Uiso 0.678(16) 1 calc R U P C 2
H26F H 1.0774 -0.3264 0.9191 0.072 Uiso 0.678(16) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C1 1.451(6) . ?
O1 H1 0.83(8) . ?
O2 C5 1.198(5) . ?
O3 C2 1.444(6) . ?
O3 H41 0.8400 . ?
N1 C20 1.327(5) . ?
N1 C8 1.472(5) . ?
N1 H1A 0.8800 . ?
O5 C20 1.237(5) . ?
O4 C18 1.413(8) . ?
O4 C3 1.436(8) . ?
C1 C2 1.493(9) . ?
C1 C12 1.533(7) . ?
C1 H36 1.0000 . ?
C2 C3 1.496(7) . ?
C2 H13 1.0000 . ?
C3 C4 1.530(6) . ?
C3 H14 1.0000 . ?
C4 C5 1.520(6) . ?
C4 H15 0.9900 . ?
C4 H16 0.9900 . ?
C5 C6 1.538(6) . ?
C6 C20 1.533(5) . ?
C6 C7 1.553(5) . ?
C6 C17 1.564(6) . ?
C7 C8 1.556(5) . ?
C7 C21 1.556(6) . ?
C7 H25 1.0000 . ?
C8 C9 1.520(6) . ?
C8 H31 1.0000 . ?
C9 C10 1.552(19) . ?
C9 C10A 1.558(9) . ?
C9 H26 0.9900 . ?
C9 H30 0.9900 . ?
C11 C10A 1.539(11) . ?
C11 C10 1.55(2) . ?
C11 H28 0.9800 . ?
C11 H2 0.9800 . ?
C11 H29 0.9800 . ?
C12 C13 1.523(10) . ?
C12 H3 0.9900 . ?
C12 H35 0.9900 . ?
C13 C14 1.521(7) . ?
C13 H4 0.9900 . ?
C13 H34 0.9900 . ?
C14 C16 1.332(7) . ?
C14 C15 1.510(7) . ?
C15 H7 0.9800 . ?
C15 H5 0.9800 . ?
C15 H6 0.9800 . ?
C16 C17 1.512(6) . ?
C16 H33 0.9500 . ?
C17 C23 1.500(7) . ?
C17 H32 1.0000 . ?
C18 C19 1.625(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.511(7) . ?
C21 C25 1.527(6) . ?
C21 H24 1.0000 . ?
C22 C23 1.345(6) . ?
C22 C24 1.496(7) . ?
C23 H17 0.9500 . ?
C24 H20 0.9800 . ?
C24 H18 0.9800 . ?
C24 H19 0.9800 . ?
C25 H21 0.9800 . ?
C25 H22 0.9800 . ?
C25 H23 0.9800 . ?
C10 C26 1.50(3) . ?
C10 H10 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10A C26A 1.511(12) . ?
C10A H10A 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?

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
C1 O1 H1 99(6) . . ?
C2 O3 H41 109.5 . . ?
C20 N1 C8 116.2(3) . . ?
C20 N1 H1A 121.9 . . ?
C8 N1 H1A 121.9 . . ?
C18 O4 C3 113.8(5) . . ?
O1 C1 C2 108.9(5) . . ?
O1 C1 C12 109.2(4) . . ?
C2 C1 C12 115.4(5) . . ?
O1 C1 H36 107.7 . . ?
C2 C1 H36 107.7 . . ?
C12 C1 H36 107.7 . . ?
O3 C2 C1 108.6(5) . . ?
O3 C2 C3 108.7(4) . . ?
C1 C2 C3 114.2(5) . . ?
O3 C2 H13 108.4 . . ?
C1 C2 H13 108.4 . . ?
C3 C2 H13 108.4 . . ?
O4 C3 C2 103.3(4) . . ?
O4 C3 C4 110.7(5) . . ?
C2 C3 C4 114.5(4) . . ?
O4 C3 H14 109.4 . . ?
C2 C3 H14 109.4 . . ?
C4 C3 H14 109.4 . . ?
C5 C4 C3 114.1(4) . . ?
C5 C4 H15 108.7 . . ?
C3 C4 H15 108.7 . . ?
C5 C4 H16 108.7 . . ?
C3 C4 H16 108.7 . . ?
H15 C4 H16 107.6 . . ?
O2 C5 C4 121.8(4) . . ?
O2 C5 C6 118.4(4) . . ?
C4 C5 C6 119.8(3) . . ?
C20 C6 C5 113.5(3) . . ?
C20 C6 C7 103.4(3) . . ?
C5 C6 C7 111.1(3) . . ?
C20 C6 C17 111.4(3) . . ?
C5 C6 C17 106.6(3) . . ?
C7 C6 C17 110.9(3) . . ?
C6 C7 C8 104.7(3) . . ?
C6 C7 C21 112.4(3) . . ?
C8 C7 C21 116.2(3) . . ?
C6 C7 H25 107.7 . . ?
C8 C7 H25 107.7 . . ?
C21 C7 H25 107.7 . . ?
N1 C8 C9 111.0(3) . . ?
N1 C8 C7 102.0(3) . . ?
C9 C8 C7 114.8(3) . . ?
N1 C8 H31 109.6 . . ?
C9 C8 H31 109.6 . . ?
C7 C8 H31 109.6 . . ?
C8 C9 C10 129.8(10) . . ?
C8 C9 C10A 108.4(5) . . ?
C8 C9 H26 104.8 . . ?
C10 C9 H26 104.8 . . ?
C8 C9 H30 104.8 . . ?
C10 C9 H30 104.8 . . ?
H26 C9 H30 105.8 . . ?
C10 C11 H28 109.5 . . ?
C10 C11 H2 109.5 . . ?
H28 C11 H2 109.5 . . ?
C10 C11 H29 109.5 . . ?
H28 C11 H29 109.5 . . ?
H2 C11 H29 109.5 . . ?
C13 C12 C1 112.3(5) . . ?
C13 C12 H3 109.1 . . ?
C1 C12 H3 109.1 . . ?
C13 C12 H35 109.1 . . ?
C1 C12 H35 109.1 . . ?
H3 C12 H35 107.9 . . ?
C14 C13 C12 111.7(5) . . ?
C14 C13 H4 109.3 . . ?
C12 C13 H4 109.3 . . ?
C14 C13 H34 109.3 . . ?
C12 C13 H34 109.3 . . ?
H4 C13 H34 107.9 . . ?
C16 C14 C15 124.0(4) . . ?
C16 C14 C13 122.1(4) . . ?
C15 C14 C13 113.7(4) . . ?
C14 C15 H7 109.5 . . ?
C14 C15 H5 109.5 . . ?
H7 C15 H5 109.5 . . ?
C14 C15 H6 109.5 . . ?
H7 C15 H6 109.5 . . ?
H5 C15 H6 109.5 . . ?
C14 C16 C17 126.1(4) . . ?
C14 C16 H33 117.0 . . ?
C17 C16 H33 117.0 . . ?
C23 C17 C16 117.8(4) . . ?
C23 C17 C6 106.6(3) . . ?
C16 C17 C6 111.4(4) . . ?
C23 C17 H32 106.8 . . ?
C16 C17 H32 106.8 . . ?
C6 C17 H32 106.8 . . ?
O4 C18 C19 106.0(8) . . ?
O4 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
O4 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 N1 125.8(3) . . ?
O5 C20 C6 126.0(3) . . ?
N1 C20 C6 108.2(3) . . ?
C22 C21 C25 116.1(4) . . ?
C22 C21 C7 111.6(3) . . ?
C25 C21 C7 112.5(4) . . ?
C22 C21 H24 105.2 . . ?
C25 C21 H24 105.2 . . ?
C7 C21 H24 105.2 . . ?
C23 C22 C24 123.5(5) . . ?
C23 C22 C21 116.7(4) . . ?
C24 C22 C21 119.7(4) . . ?
C22 C23 C17 118.2(4) . . ?
C22 C23 H17 120.9 . . ?
C17 C23 H17 120.9 . . ?
C22 C24 H20 109.5 . . ?
C22 C24 H18 109.5 . . ?
H20 C24 H18 109.5 . . ?
C22 C24 H19 109.5 . . ?
H20 C24 H19 109.5 . . ?
H18 C24 H19 109.5 . . ?
C21 C25 H21 109.5 . . ?
C21 C25 H22 109.5 . . ?
H21 C25 H22 109.5 . . ?
C21 C25 H23 109.5 . . ?
H21 C25 H23 109.5 . . ?
H22 C25 H23 109.5 . . ?
C26 C10 C9 109.3(14) . . ?
C26 C10 C11 108.5(18) . . ?
C9 C10 C11 109.2(12) . . ?
C26 C10 H10 109.9 . . ?
C9 C10 H10 109.9 . . ?
C11 C10 H10 109.9 . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26A C10A C11 107.0(8) . . ?
C26A C10A C9 108.3(7) . . ?
C11 C10A C9 109.7(6) . . ?
C26A C10A H10A 110.6 . . ?
C11 C10A H10A 110.6 . . ?
C9 C10A H10A 110.6 . . ?
C10A C26A H26D 109.5 . . ?
C10A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C10A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

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
_geom_torsion_publ_flag
O1 C1 C2 O3 74.0(5) . . . . ?
C12 C1 C2 O3 -49.2(5) . . . . ?
O1 C1 C2 C3 -164.4(4) . . . . ?
C12 C1 C2 C3 72.4(6) . . . . ?
C18 O4 C3 C2 149.8(5) . . . . ?
C18 O4 C3 C4 -87.2(6) . . . . ?
O3 C2 C3 O4 -62.3(6) . . . . ?
C1 C2 C3 O4 176.2(4) . . . . ?
O3 C2 C3 C4 177.2(5) . . . . ?
C1 C2 C3 C4 55.8(6) . . . . ?
O4 C3 C4 C5 114.1(5) . . . . ?
C2 C3 C4 C5 -129.7(5) . . . . ?
C3 C4 C5 O2 -22.7(7) . . . . ?
C3 C4 C5 C6 157.4(4) . . . . ?
O2 C5 C6 C20 -167.6(5) . . . . ?
C4 C5 C6 C20 12.3(6) . . . . ?
O2 C5 C6 C7 -51.5(6) . . . . ?
C4 C5 C6 C7 128.4(4) . . . . ?
O2 C5 C6 C17 69.5(5) . . . . ?
C4 C5 C6 C17 -110.7(5) . . . . ?
C20 C6 C7 C8 22.8(4) . . . . ?
C5 C6 C7 C8 -99.4(4) . . . . ?
C17 C6 C7 C8 142.3(3) . . . . ?
C20 C6 C7 C21 -104.2(4) . . . . ?
C5 C6 C7 C21 133.6(4) . . . . ?
C17 C6 C7 C21 15.3(5) . . . . ?
C20 N1 C8 C9 -110.4(4) . . . . ?
C20 N1 C8 C7 12.4(4) . . . . ?
C6 C7 C8 N1 -21.2(4) . . . . ?
C21 C7 C8 N1 103.4(4) . . . . ?
C6 C7 C8 C9 98.9(4) . . . . ?
C21 C7 C8 C9 -136.5(4) . . . . ?
N1 C8 C9 C10 -163.8(11) . . . . ?
C7 C8 C9 C10 81.1(11) . . . . ?
N1 C8 C9 C10A -175.3(5) . . . . ?
C7 C8 C9 C10A 69.6(5) . . . . ?
O1 C1 C12 C13 92.3(6) . . . . ?
C2 C1 C12 C13 -144.7(5) . . . . ?
C1 C12 C13 C14 80.9(5) . . . . ?
C12 C13 C14 C16 -95.1(7) . . . . ?
C12 C13 C14 C15 80.4(6) . . . . ?
C15 C14 C16 C17 -3.7(11) . . . . ?
C13 C14 C16 C17 171.4(6) . . . . ?
C14 C16 C17 C23 126.3(6) . . . . ?
C14 C16 C17 C6 -110.0(6) . . . . ?
C20 C6 C17 C23 56.1(4) . . . . ?
C5 C6 C17 C23 -179.6(3) . . . . ?
C7 C6 C17 C23 -58.5(4) . . . . ?
C20 C6 C17 C16 -73.7(5) . . . . ?
C5 C6 C17 C16 50.6(4) . . . . ?
C7 C6 C17 C16 171.7(4) . . . . ?
C3 O4 C18 C19 174.9(6) . . . . ?
C8 N1 C20 O5 -178.6(4) . . . . ?
C8 N1 C20 C6 2.3(4) . . . . ?
C5 C6 C20 O5 -74.6(5) . . . . ?
C7 C6 C20 O5 164.9(4) . . . . ?
C17 C6 C20 O5 45.7(5) . . . . ?
C5 C6 C20 N1 104.5(4) . . . . ?
C7 C6 C20 N1 -16.1(4) . . . . ?
C17 C6 C20 N1 -135.2(3) . . . . ?
C6 C7 C21 C22 36.7(4) . . . . ?
C8 C7 C21 C22 -83.9(4) . . . . ?
C6 C7 C21 C25 169.2(4) . . . . ?
C8 C7 C21 C25 48.7(5) . . . . ?
C25 C21 C22 C23 -179.6(4) . . . . ?
C7 C21 C22 C23 -48.9(5) . . . . ?
C25 C21 C22 C24 4.3(5) . . . . ?
C7 C21 C22 C24 135.0(4) . . . . ?
C24 C22 C23 C17 178.2(4) . . . . ?
C21 C22 C23 C17 2.2(5) . . . . ?
C16 C17 C23 C22 177.8(4) . . . . ?
C6 C17 C23 C22 51.8(4) . . . . ?
C8 C9 C10 C26 -75.2(18) . . . . ?
C8 C9 C10 C11 43.4(18) . . . . ?
C8 C9 C10A C26A -159.9(6) . . . . ?
C8 C9 C10A C11 83.6(7) . . . . ?

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
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .
O1 H1 O3 0.83(8) 2.39(9) 2.949(7) 126(8) 6_657
O1 H1 O4 0.83(8) 2.59(8) 3.356(6) 154(7) 6_657
N1 H1A O5 0.88 2.10 2.892(4) 149.9 6_647
C1 H36 O3 1.00 2.51 3.176(8) 123.5 6_657
C4 H15 O5 0.99 2.48 3.157(5) 125.5 .

_refine_diff_density_max         0.590
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AM5_14_2
_database_code_depnum_ccdc_archive 'CCDC 2125035'
loop_
_audit_author_name
_audit_author_address
tiantian
;HUST
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_AM5_14_2            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Due to the many refinement parameters in the structural model,
these solvent molecules have been squeezed in the final refinement.This
altert can be omitted.
;
_vrf_PLAT049_AM5_14_2            
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9787 Check 
RESPONSE: This is due to the disorder of some un-resolved solvent
molecules which can be omitted.
;
_vrf_PLAT097_AM5_14_2            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.98 eA-3  
RESPONSE: This is due to the disorder of some un-resolved solvent
molecules which can be omitted.
;
_vrf_PLAT220_AM5_14_2            
;
PROBLEM: Non-Solvent  Resd 2  C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: This is due to some un-resolved disorder of some carbon catoms.
;
_vrf_PLAT230_AM5_14_2            
;
PROBLEM: Hirshfeld Test Diff for   C13'     --C14'      .       11.0 s.u.  
RESPONSE: This is due to some un-resolved disorder of some carbon catoms.
;
_vrf_PLAT306_AM5_14_2            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: Due to the disorder of some other water molecules, the hydrogen
atoms bonded to water oxygen atoms were not located.
;
_vrf_PLAT416_AM5_14_2            
;
PROBLEM: Short Intra D-H..H-D       H2A      ..H2C              1.55 Ang.  
RESPONSE: This may be resulted by some related carbon atoms.
;
_vrf_PLAT417_AM5_14_2            
;
PROBLEM: Short Inter D-H..H-D       H2A      ..H3'1             2.01 Ang.  
RESPONSE: This may be resulted by some related carbon atoms.
;
_vrf_PLAT430_AM5_14_2            
;
PROBLEM: Short Inter D...A Contact  O1B      ..O2W              2.77 Ang.  
RESPONSE: Due to the disorder of some other water molecules, the hydrogen
atoms bonded to water oxygen atoms were not located.
;
# end Validation Reply Form

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.018 2931 248 ' '
2 0.500 0.500 0.460 2368 219 ' '
_platon_squeeze_details          
;
According to the calculation of PLATON, there should be 
6.5 water molecules distributed to each one host molecule.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H82 N2 O18.50'
_chemical_formula_weight         1199.33

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   29.47960(10)
_cell_length_b                   29.47960(10)
_cell_length_c                   18.73320(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16280.03(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    94220
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      73.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.588
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31885
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.795
_diffrn_reflns_theta_max         73.920
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             31885
_reflns_number_gt                29039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.935
_reflns_Friedel_fraction_full    0.961

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+0.5235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 12196 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.07(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         31885
_refine_ls_number_parameters     1593
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2080
_refine_ls_wR_factor_gt          0.2019
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
C1 C 0.52294(12) 0.82399(12) 0.29531(18) 0.0379(7) Uani 1 1 d . . . . .
C3 C 0.50410(12) 0.87507(12) 0.38831(18) 0.0398(7) Uani 1 1 d . . . . .
H3 H 0.5239 0.8768 0.4316 0.048 Uiso 1 1 calc R U . . .
C4 C 0.47110(12) 0.83408(12) 0.39553(18) 0.0396(7) Uani 1 1 d . . . . .
H4 H 0.4394 0.8449 0.3873 0.048 Uiso 1 1 calc R U . . .
C5 C 0.47390(16) 0.81174(15) 0.4705(2) 0.0516(9) Uani 1 1 d . . . . .
H5 H 0.4517 0.7861 0.4708 0.062 Uiso 1 1 calc R U . . .
C6 C 0.52017(18) 0.79141(17) 0.4788(2) 0.0599(11) Uani 1 1 d . . . . .
C7 C 0.53353(17) 0.76341(16) 0.4270(2) 0.0549(10) Uani 1 1 d . . . . .
H7 H 0.5627 0.7498 0.4288 0.066 Uiso 1 1 calc R U . . .
C8 C 0.50209(14) 0.75346(13) 0.3660(2) 0.0457(8) Uani 1 1 d . . . . .
H8 H 0.4752 0.7375 0.3866 0.055 Uiso 1 1 calc R U . . .
C9 C 0.48439(12) 0.80014(12) 0.33469(18) 0.0388(7) Uani 1 1 d . . . . .
C10 C 0.48013(13) 0.92008(13) 0.3778(2) 0.0423(7) Uani 1 1 d . . . . .
H10A H 0.4631 0.9274 0.4219 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4578 0.9167 0.3387 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4591(2) 0.84495(18) 0.5293(2) 0.0634(12) Uani 1 1 d . . . . .
H11A H 0.4586 0.8292 0.5754 0.095 Uiso 1 1 calc R U . . .
H11B H 0.4286 0.8565 0.5186 0.095 Uiso 1 1 calc R U . . .
H11C H 0.4805 0.8703 0.5315 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5500(3) 0.8029(3) 0.5416(3) 0.086(2) Uani 1 1 d . . . . .
H12A H 0.5818 0.7971 0.5293 0.130 Uiso 1 1 calc R U . . .
H12B H 0.5414 0.7842 0.5826 0.130 Uiso 1 1 calc R U . . .
H12C H 0.5462 0.8350 0.5538 0.130 Uiso 1 1 calc R U . . .
C13 C 0.52166(14) 0.72280(13) 0.3101(2) 0.0458(8) Uani 1 1 d . . . . .
H13 H 0.5498 0.7317 0.2898 0.055 Uiso 1 1 calc R U . . .
C14 C 0.50346(14) 0.68410(13) 0.2859(2) 0.0469(8) Uani 1 1 d . . . . .
C15 C 0.52665(16) 0.65781(13) 0.2275(3) 0.0531(9) Uani 1 1 d . . . . .
H15A H 0.5333 0.6269 0.2453 0.064 Uiso 1 1 calc R U . . .
H15B H 0.5560 0.6726 0.2166 0.064 Uiso 1 1 calc R U . . .
C16 C 0.49897(17) 0.65383(14) 0.1576(3) 0.0541(9) Uani 1 1 d . . . . .
H16A H 0.5079 0.6253 0.1335 0.065 Uiso 1 1 calc R U . . .
H16B H 0.4665 0.6510 0.1705 0.065 Uiso 1 1 calc R U . . .
C17 C 0.50345(15) 0.69254(13) 0.1035(2) 0.0497(9) Uani 1 1 d . . . . .
H17 H 0.5348 0.6914 0.0830 0.060 Uiso 1 1 calc R U . . .
C18 C 0.49613(14) 0.73995(12) 0.1344(2) 0.0436(7) Uani 1 1 d . . . . .
H18 H 0.5181 0.7431 0.1747 0.052 Uiso 1 1 calc R U . . .
C19 C 0.44963(13) 0.74869(12) 0.1657(2) 0.0413(7) Uani 1 1 d . . . . .
H19 H 0.4412 0.7231 0.1983 0.050 Uiso 1 1 calc R U . . .
C20 C 0.44579(12) 0.79455(12) 0.20695(18) 0.0375(7) Uani 1 1 d . . . . .
H20 H 0.4723 0.8142 0.1944 0.045 Uiso 1 1 calc R U . . .
C21 C 0.44337(13) 0.78942(12) 0.28726(19) 0.0398(7) Uani 1 1 d . . . . .
C22 C 0.51155(13) 0.95990(13) 0.3602(2) 0.0449(8) Uani 1 1 d . . . . .
H22 H 0.5286 0.9515 0.3159 0.054 Uiso 1 1 calc R U . . .
C23 C 0.54670(16) 0.96795(17) 0.4187(3) 0.0560(10) Uani 1 1 d . . . . .
H23A H 0.5312 0.9750 0.4636 0.084 Uiso 1 1 calc R U . . .
H23B H 0.5662 0.9934 0.4052 0.084 Uiso 1 1 calc R U . . .
H23C H 0.5652 0.9406 0.4247 0.084 Uiso 1 1 calc R U . . .
C24 C 0.48456(15) 1.00267(15) 0.3433(3) 0.0540(10) Uani 1 1 d . . . . .
H24A H 0.4655 0.9973 0.3012 0.081 Uiso 1 1 calc R U . . .
H24B H 0.5055 1.0277 0.3336 0.081 Uiso 1 1 calc R U . . .
H24C H 0.4653 1.0104 0.3841 0.081 Uiso 1 1 calc R U . . .
O2 O 0.47194(12) 0.68206(11) 0.04735(19) 0.0600(8) Uani 1 1 d . . . . .
H2 H 0.4679 0.7051 0.0218 0.090 Uiso 1 1 calc R U . . .
C1" C 0.41254(13) 0.75509(12) 0.1101(2) 0.0403(7) Uani 1 1 d . . . . .
H1" H 0.4031 0.7262 0.0865 0.048 Uiso 1 1 calc R U . . .
C2" C 0.42655(12) 0.79277(12) 0.05622(19) 0.0389(7) Uani 1 1 d . . . . .
C3" C 0.47586(13) 0.78872(12) 0.0298(2) 0.0406(7) Uani 1 1 d . . . . .
C4" C 0.49589(12) 0.83532(13) 0.00974(19) 0.0397(7) Uani 1 1 d . . . . .
C5" C 0.48794(11) 0.87204(12) 0.06161(18) 0.0365(7) Uani 1 1 d . . . . .
C6" C 0.45492(12) 0.87082(12) 0.10964(18) 0.0377(7) Uani 1 1 d . . . . .
C7" C 0.41622(11) 0.83697(11) 0.10252(17) 0.0357(6) Uani 1 1 d . . . . .
C8" C 0.40257(12) 0.81466(11) 0.17375(18) 0.0361(6) Uani 1 1 d . . . . .
H8" H 0.3856 0.8353 0.2065 0.043 Uiso 1 1 calc R U . . .
C9" C 0.45552(12) 0.90487(12) 0.17020(19) 0.0398(7) Uani 1 1 d . . . . .
H9"1 H 0.4837 0.9015 0.1974 0.060 Uiso 1 1 calc R U . . .
H9"2 H 0.4295 0.8994 0.2017 0.060 Uiso 1 1 calc R U . . .
H9"3 H 0.4537 0.9357 0.1507 0.060 Uiso 1 1 calc R U . . .
C1"' C 0.34421(12) 0.89280(11) 0.10413(17) 0.0362(6) Uani 1 1 d . . . . .
H1"' H 0.3358 0.8830 0.1535 0.043 Uiso 1 1 calc R U . . .
C2"' C 0.37259(12) 0.85787(11) 0.06301(17) 0.0361(6) Uani 1 1 d . . . . .
C3"' C 0.35166(12) 0.81635(11) 0.03016(18) 0.0378(7) Uani 1 1 d . . . . .
C4"' C 0.39100(13) 0.79224(12) -0.0063(2) 0.0417(7) Uani 1 1 d . . . . .
C5"' C 0.40482(13) 0.82217(13) -0.06947(19) 0.0416(7) Uani 1 1 d . . . . .
C6"' C 0.40548(13) 0.87162(13) -0.06037(19) 0.0415(7) Uani 1 1 d . . . . .
C7"' C 0.38780(11) 0.88815(12) 0.00143(18) 0.0368(6) Uani 1 1 d . . . . .
C8"' C 0.37546(11) 0.93578(11) 0.02579(17) 0.0356(6) Uani 1 1 d . . . . .
H8"' H 0.3964 0.9601 0.0085 0.043 Uiso 1 1 calc R U . . .
C9"' C 0.42252(14) 0.89988(14) -0.1208(2) 0.0468(8) Uani 1 1 d . . . . .
H9"4 H 0.4160 0.9319 -0.1113 0.070 Uiso 1 1 calc R U . . .
H9"5 H 0.4074 0.8906 -0.1651 0.070 Uiso 1 1 calc R U . . .
H9"6 H 0.4553 0.8956 -0.1258 0.070 Uiso 1 1 calc R U . . .
C1' C 0.21299(16) 0.86189(18) 0.0680(3) 0.0599(12) Uani 1 1 d . . . . .
C3' C 0.2127(2) 0.82937(19) 0.1838(3) 0.0723(17) Uani 1 1 d . . . . .
H3' H 0.1832 0.8206 0.2060 0.087 Uiso 1 1 calc R U . . .
C4' C 0.2208(2) 0.88093(18) 0.1946(3) 0.0657(14) Uani 1 1 d . . . . .
H4' H 0.2514 0.8855 0.2165 0.079 Uiso 1 1 calc R U . . .
C5' C 0.1845(3) 0.9027(2) 0.2439(3) 0.091(2) Uani 1 1 d . . . . .
H5' H 0.1935 0.9352 0.2495 0.110 Uiso 1 1 calc R U . . .
C6' C 0.1391(3) 0.9031(3) 0.2058(5) 0.115(4) Uani 1 1 d . . . . .
C7' C 0.1386(2) 0.9192(3) 0.1399(5) 0.103(3) Uani 1 1 d . . . . .
H7' H 0.1116 0.9185 0.1122 0.123 Uiso 1 1 calc R U . . .
C8' C 0.18159(15) 0.9387(2) 0.1101(3) 0.0671(14) Uani 1 1 d . . . . .
H8' H 0.1900 0.9649 0.1413 0.080 Uiso 1 1 calc R U . . .
C9' C 0.22072(15) 0.90240(16) 0.1182(2) 0.0540(10) Uani 1 1 d . . . . .
C10' C 0.2507(3) 0.7996(2) 0.2147(4) 0.088(2) Uani 1 1 d . . . . .
H10C H 0.2797 0.8080 0.1917 0.105 Uiso 1 1 calc R U . . .
H10D H 0.2536 0.8062 0.2664 0.105 Uiso 1 1 calc R U . . .
C11' C 0.1861(4) 0.8820(3) 0.3188(4) 0.129(4) Uani 1 1 d . . . . .
H11D H 0.1797 0.8495 0.3160 0.194 Uiso 1 1 calc R U . . .
H11E H 0.1633 0.8967 0.3491 0.194 Uiso 1 1 calc R U . . .
H11F H 0.2163 0.8867 0.3394 0.194 Uiso 1 1 calc R U . . .
C12' C 0.0971(4) 0.8832(5) 0.2402(8) 0.174(7) Uani 1 1 d . . . . .
H12D H 0.1027 0.8515 0.2529 0.262 Uiso 1 1 calc R U . . .
H12E H 0.0716 0.8849 0.2067 0.262 Uiso 1 1 calc R U . . .
H12F H 0.0897 0.9004 0.2834 0.262 Uiso 1 1 calc R U . . .
C13' C 0.17897(16) 0.9563(3) 0.0363(3) 0.081(2) Uani 1 1 d . . . . .
H13' H 0.1658 0.9372 0.0011 0.097 Uiso 1 1 calc R U . . .
C14' C 0.19372(17) 0.9974(2) 0.0150(3) 0.0678(13) Uani 1 1 d . . . . .
C15' C 0.2003(2) 1.0078(3) -0.0640(3) 0.0791(17) Uani 1 1 d . . . . .
H15C H 0.1811 0.9874 -0.0932 0.095 Uiso 1 1 calc R U . . .
H15D H 0.1914 1.0395 -0.0741 0.095 Uiso 1 1 calc R U . . .
C16' C 0.24968(16) 1.00076(17) -0.0827(3) 0.0582(11) Uani 1 1 d . . . . .
H16C H 0.2685 1.0154 -0.0455 0.070 Uiso 1 1 calc R U . . .
H16D H 0.2560 1.0163 -0.1285 0.070 Uiso 1 1 calc R U . . .
C17' C 0.26408(13) 0.95166(15) -0.0894(2) 0.0481(8) Uani 1 1 d . . . . .
H17' H 0.2447 0.9328 -0.0571 0.058 Uiso 1 1 calc R U . . .
C18' C 0.31412(12) 0.94294(13) -0.07111(19) 0.0403(7) Uani 1 1 d . . . . .
H18' H 0.3230 0.9127 -0.0908 0.048 Uiso 1 1 calc R U . . .
C19' C 0.32498(11) 0.94371(12) 0.00810(18) 0.0364(6) Uani 1 1 d . . . . .
H19' H 0.3164 0.9743 0.0269 0.044 Uiso 1 1 calc R U . . .
C20' C 0.30236(12) 0.90749(12) 0.05674(18) 0.0371(6) Uani 1 1 d . . . . .
H20' H 0.2904 0.8815 0.0282 0.045 Uiso 1 1 calc R U . . .
C21' C 0.26655(13) 0.92654(13) 0.10644(19) 0.0414(7) Uani 1 1 d . . . . .
C22' C 0.2433(4) 0.7494(2) 0.2053(5) 0.115(3) Uani 1 1 d . . . . .
H22' H 0.2390 0.7421 0.1536 0.138 Uiso 1 1 calc R U . . .
C23' C 0.2023(4) 0.7324(4) 0.2489(8) 0.138(4) Uani 1 1 d . . . . .
H23D H 0.2069 0.7396 0.2995 0.207 Uiso 1 1 calc R U . . .
H23E H 0.1993 0.6994 0.2432 0.207 Uiso 1 1 calc R U . . .
H23F H 0.1746 0.7472 0.2319 0.207 Uiso 1 1 calc R U . . .
C24' C 0.2867(5) 0.7258(4) 0.2337(10) 0.175(7) Uani 1 1 d . . . . .
H24D H 0.3126 0.7343 0.2039 0.262 Uiso 1 1 calc R U . . .
H24E H 0.2826 0.6928 0.2322 0.262 Uiso 1 1 calc R U . . .
H24F H 0.2922 0.7353 0.2831 0.262 Uiso 1 1 calc R U . . .
C1A C 0.66009(19) 0.70222(18) 0.8583(3) 0.0641(13) Uani 1 1 d . . . . .
C3A C 0.6202(2) 0.7544(2) 0.7869(3) 0.0778(18) Uani 1 1 d . . . . .
H3A H 0.5981 0.7478 0.7478 0.093 Uiso 1 1 calc R U . . .
C4A C 0.6690(2) 0.7540(2) 0.7569(3) 0.0683(14) Uani 1 1 d . . . . .
H4A H 0.6804 0.7858 0.7525 0.082 Uiso 1 1 calc R U . . .
C5A C 0.6737(3) 0.7291(3) 0.6829(3) 0.087(2) Uani 1 1 d . . . . .
H5A H 0.7042 0.7377 0.6640 0.104 Uiso 1 1 calc R U . . .
C6A C 0.6745(3) 0.6785(3) 0.6906(3) 0.098(3) Uani 1 1 d . . . . .
C7A C 0.7051(2) 0.6627(2) 0.7367(3) 0.0836(19) Uani 1 1 d . . . . .
H7A H 0.7098 0.6309 0.7406 0.100 Uiso 1 1 calc R U . . .
C8A C 0.7319(2) 0.6937(2) 0.7818(3) 0.0726(15) Uani 1 1 d . . . . .
H8A H 0.7519 0.7117 0.7493 0.087 Uiso 1 1 calc R U . . .
C9A C 0.69690(17) 0.72806(17) 0.8163(2) 0.0574(11) Uani 1 1 d . . . . .
C10A C 0.6069(2) 0.7977(2) 0.8253(3) 0.0692(13) Uani 1 1 d . . . . .
H10E H 0.6327 0.8079 0.8549 0.083 Uiso 1 1 calc R U . . .
H10F H 0.5812 0.7910 0.8577 0.083 Uiso 1 1 calc R U . . .
C11A C 0.6392(3) 0.7481(3) 0.6291(3) 0.100(3) Uani 1 1 d . . . . .
H11G H 0.6413 0.7311 0.5843 0.151 Uiso 1 1 calc R U . . .
H11H H 0.6458 0.7802 0.6201 0.151 Uiso 1 1 calc R U . . .
H11I H 0.6085 0.7451 0.6487 0.151 Uiso 1 1 calc R U . . .
C12A C 0.6444(4) 0.6483(3) 0.6464(5) 0.123(4) Uani 1 1 d . . . . .
H12G H 0.6601 0.6402 0.6020 0.185 Uiso 1 1 calc R U . . .
H12H H 0.6162 0.6644 0.6351 0.185 Uiso 1 1 calc R U . . .
H12I H 0.6374 0.6207 0.6733 0.185 Uiso 1 1 calc R U . . .
C13A C 0.7620(2) 0.67164(19) 0.8362(3) 0.0664(13) Uani 1 1 d . . . . .
H13A H 0.7485 0.6494 0.8661 0.080 Uiso 1 1 calc R U . . .
C14A C 0.80546(19) 0.6801(2) 0.8467(3) 0.0676(13) Uani 1 1 d . . . . .
C15A C 0.83275(19) 0.6548(2) 0.9046(3) 0.0677(13) Uani 1 1 d . . . . .
H15E H 0.8124 0.6328 0.9285 0.081 Uiso 1 1 calc R U . . .
H15F H 0.8573 0.6374 0.8811 0.081 Uiso 1 1 calc R U . . .
C16A C 0.85393(17) 0.68572(19) 0.9616(3) 0.0644(12) Uani 1 1 d . . . . .
H16E H 0.8600 0.7158 0.9400 0.077 Uiso 1 1 calc R U . . .
H16F H 0.8835 0.6727 0.9761 0.077 Uiso 1 1 calc R U . . .
C17A C 0.82473(16) 0.69254(16) 1.0288(3) 0.0561(10) Uani 1 1 d . . . . .
H17A H 0.8236 0.6631 1.0553 0.067 Uiso 1 1 calc R U . . .
C18A C 0.77616(15) 0.70675(14) 1.0113(2) 0.0490(9) Uani 1 1 d . . . . .
H18A H 0.7646 0.6839 0.9763 0.059 Uiso 1 1 calc R U . . .
C19A C 0.77128(13) 0.75239(13) 0.9751(2) 0.0447(8) Uani 1 1 d . . . . .
H19A H 0.7946 0.7552 0.9366 0.054 Uiso 1 1 calc R U . . .
C20A C 0.72317(13) 0.75984(13) 0.9424(2) 0.0425(8) Uani 1 1 d . . . . .
H20A H 0.7017 0.7358 0.9591 0.051 Uiso 1 1 calc R U . . .
C21A C 0.72436(16) 0.76185(15) 0.8615(2) 0.0512(10) Uani 1 1 d . . . . .
C22A C 0.5930(2) 0.8366(2) 0.7744(3) 0.0781(16) Uani 1 1 d . . . . .
H22A H 0.6138 0.8375 0.7323 0.094 Uiso 1 1 calc R U . . .
C23A C 0.5438(3) 0.8280(3) 0.7496(4) 0.092(2) Uani 1 1 d . . . . .
H23G H 0.5232 0.8309 0.7904 0.139 Uiso 1 1 calc R U . . .
H23H H 0.5414 0.7973 0.7297 0.139 Uiso 1 1 calc R U . . .
H23I H 0.5356 0.8502 0.7129 0.139 Uiso 1 1 calc R U . . .
C24A C 0.5959(3) 0.8811(2) 0.8156(5) 0.094(2) Uani 1 1 d . . . . .
H24G H 0.5881 0.9063 0.7839 0.141 Uiso 1 1 calc R U . . .
H24H H 0.6268 0.8852 0.8338 0.141 Uiso 1 1 calc R U . . .
H24I H 0.5745 0.8803 0.8558 0.141 Uiso 1 1 calc R U . . .
C25A C 0.8328(2) 0.7142(3) 0.8046(3) 0.089(2) Uani 1 1 d . . . . .
H25A H 0.8225 0.7143 0.7549 0.133 Uiso 1 1 calc R U . . .
H25B H 0.8649 0.7059 0.8064 0.133 Uiso 1 1 calc R U . . .
H25C H 0.8286 0.7444 0.8252 0.133 Uiso 1 1 calc R U . . .
C1B C 0.70127(13) 1.00477(13) 1.0210(2) 0.0455(8) Uani 1 1 d . . . . .
C3B C 0.71825(14) 0.98544(15) 0.9018(3) 0.0537(10) Uani 1 1 d . . . . .
H3B H 0.7276 1.0105 0.8690 0.064 Uiso 1 1 calc R U . . .
C4B C 0.66592(13) 0.98538(14) 0.9082(2) 0.0446(8) Uani 1 1 d . . . . .
H4B H 0.6546 0.9541 0.8976 0.054 Uiso 1 1 calc R U . . .
C5B C 0.64322(15) 1.01925(15) 0.8551(2) 0.0487(8) Uani 1 1 d . . . . .
H5B H 0.6097 1.0147 0.8599 0.058 Uiso 1 1 calc R U . . .
C6B C 0.65242(14) 1.06712(16) 0.8781(2) 0.0516(9) Uani 1 1 d . . . . .
C7B C 0.64395(14) 1.07712(14) 0.9468(2) 0.0470(8) Uani 1 1 d . . . . .
H7B H 0.6503 1.1064 0.9655 0.056 Uiso 1 1 calc R U . . .
C8B C 0.62404(12) 1.04051(12) 0.99325(19) 0.0389(7) Uani 1 1 d . . . . .
H8B H 0.5940 1.0323 0.9721 0.047 Uiso 1 1 calc R U . . .
C9B C 0.65489(11) 0.99692(12) 0.98764(18) 0.0379(7) Uani 1 1 d . . . . .
C10B C 0.73801(18) 0.94127(18) 0.8743(3) 0.0660(13) Uani 1 1 d . . . . .
H10G H 0.7238 0.9345 0.8277 0.079 Uiso 1 1 calc R U . . .
H10H H 0.7292 0.9168 0.9077 0.079 Uiso 1 1 calc R U . . .
C11B C 0.6551(2) 1.0073(2) 0.7776(3) 0.0652(12) Uani 1 1 d . . . . .
H11J H 0.6360 1.0251 0.7451 0.098 Uiso 1 1 calc R U . . .
H11K H 0.6498 0.9749 0.7695 0.098 Uiso 1 1 calc R U . . .
H11L H 0.6871 1.0143 0.7686 0.098 Uiso 1 1 calc R U . . .
C12B C 0.6698(2) 1.1022(2) 0.8262(3) 0.0740(15) Uani 1 1 d . . . . .
H12J H 0.6809 1.1286 0.8526 0.111 Uiso 1 1 calc R U . . .
H12K H 0.6451 1.1115 0.7943 0.111 Uiso 1 1 calc R U . . .
H12L H 0.6945 1.0892 0.7979 0.111 Uiso 1 1 calc R U . . .
C13B C 0.61540(13) 1.05367(11) 1.06909(19) 0.0393(7) Uani 1 1 d . . . . .
H13B H 0.6397 1.0686 1.0927 0.047 Uiso 1 1 calc R U . . .
C14B C 0.57814(13) 1.04724(12) 1.10772(19) 0.0409(7) Uani 1 1 d . . . . .
C15B C 0.57963(15) 1.05485(13) 1.1877(2) 0.0449(8) Uani 1 1 d . . . . .
H15G H 0.5507 1.0684 1.2041 0.054 Uiso 1 1 calc R U . . .
H15H H 0.6046 1.0760 1.1998 0.054 Uiso 1 1 calc R U . . .
C16B C 0.58725(13) 1.00891(12) 1.22501(19) 0.0412(7) Uani 1 1 d . . . . .
H16G H 0.5833 1.0128 1.2771 0.049 Uiso 1 1 calc R U . . .
H16H H 0.5640 0.9871 1.2083 0.049 Uiso 1 1 calc R U . . .
C17B C 0.63401(13) 0.98956(12) 1.21044(18) 0.0393(7) Uani 1 1 d . . . . .
H17B H 0.6434 0.9993 1.1615 0.047 Uiso 1 1 calc R U . . .
C18B C 0.63608(12) 0.93814(11) 1.21353(17) 0.0361(6) Uani 1 1 d . . . . .
H18B H 0.6685 0.9286 1.2189 0.043 Uiso 1 1 calc R U . . .
C19B C 0.61731(11) 0.91783(11) 1.14460(16) 0.0330(6) Uani 1 1 d . . . . .
H19B H 0.5868 0.9314 1.1354 0.040 Uiso 1 1 calc R U . . .
C20B C 0.64803(11) 0.92702(11) 1.07807(17) 0.0329(6) Uani 1 1 d . . . . .
H20B H 0.6787 0.9379 1.0930 0.039 Uiso 1 1 calc R U . . .
C21B C 0.62804(11) 0.95784(11) 1.02100(17) 0.0329(6) Uani 1 1 d . . . . .
C22B C 0.7893(2) 0.9396(2) 0.8648(5) 0.089(2) Uani 1 1 d . . . . .
H22B H 0.8041 0.9458 0.9118 0.107 Uiso 1 1 calc R U . . .
C23B C 0.8040(4) 0.9748(4) 0.8124(11) 0.217(10) Uani 1 1 d . . . . .
H23J H 0.8352 0.9685 0.7970 0.325 Uiso 1 1 calc R U . . .
H23K H 0.8028 1.0048 0.8350 0.325 Uiso 1 1 calc R U . . .
H23L H 0.7838 0.9743 0.7709 0.325 Uiso 1 1 calc R U . . .
C24B C 0.8039(3) 0.8933(3) 0.8391(6) 0.115(4) Uani 1 1 d . . . . .
H24J H 0.8349 0.8950 0.8203 0.173 Uiso 1 1 calc R U . . .
H24K H 0.7834 0.8831 0.8013 0.173 Uiso 1 1 calc R U . . .
H24L H 0.8029 0.8718 0.8789 0.173 Uiso 1 1 calc R U . . .
C25B C 0.53454(13) 1.02894(14) 1.0800(2) 0.0447(8) Uani 1 1 d . . . . .
H25D H 0.5362 1.0263 1.0279 0.067 Uiso 1 1 calc R U . . .
H25E H 0.5098 1.0495 1.0931 0.067 Uiso 1 1 calc R U . . .
H25F H 0.5290 0.9990 1.1008 0.067 Uiso 1 1 calc R U . . .
C1C C 0.77498(13) 0.79296(13) 1.0254(2) 0.0440(8) Uani 1 1 d . . . . .
H1C H 0.8069 0.8001 1.0398 0.053 Uiso 1 1 calc R U . . .
C2C C 0.74244(13) 0.78766(13) 1.08915(19) 0.0410(7) Uani 1 1 d . . . . .
C3C C 0.74468(14) 0.74010(13) 1.1223(2) 0.0439(8) Uani 1 1 d . . . . .
C4C C 0.69954(16) 0.72791(14) 1.1599(2) 0.0494(9) Uani 1 1 d . . . . .
C5C C 0.65891(14) 0.73544(13) 1.1167(2) 0.0439(8) Uani 1 1 d . . . . .
C6C C 0.65730(12) 0.76623(12) 1.0635(2) 0.0406(7) Uani 1 1 d . . . . .
C7C C 0.69521(11) 0.79977(12) 1.05402(18) 0.0354(6) Uani 1 1 d . . . . .
C8C C 0.71095(12) 0.80634(12) 0.97547(18) 0.0370(7) Uani 1 1 d . . . . .
H8C H 0.6889 0.8240 0.9460 0.044 Uiso 1 1 calc R U . . .
C9C C 0.61674(13) 0.76667(13) 1.0151(2) 0.0443(8) Uani 1 1 d . . . . .
H9C1 H 0.6145 0.7375 0.9903 0.066 Uiso 1 1 calc R U . . .
H9C2 H 0.6200 0.7911 0.9800 0.066 Uiso 1 1 calc R U . . .
H9C3 H 0.5892 0.7717 1.0435 0.066 Uiso 1 1 calc R U . . .
C1D C 0.65090(11) 0.87840(11) 1.04491(17) 0.0340(6) Uani 1 1 d . . . . .
H1D H 0.6564 0.8784 0.9922 0.041 Uiso 1 1 calc R U . . .
C2D C 0.68455(12) 0.84923(12) 1.08683(18) 0.0377(7) Uani 1 1 d . . . . .
C3D C 0.73108(12) 0.86630(12) 1.10791(18) 0.0376(7) Uani 1 1 d . . . . .
C4D C 0.75298(12) 0.82555(13) 1.14544(19) 0.0407(7) Uani 1 1 d . . . . .
C5D C 0.72614(13) 0.81918(13) 1.2161(2) 0.0423(7) Uani 1 1 d . . . . .
C6D C 0.67724(12) 0.82719(12) 1.21678(19) 0.0389(7) Uani 1 1 d . . . . .
C7D C 0.65873(11) 0.84443(11) 1.15639(18) 0.0351(6) Uani 1 1 d . . . . .
C8D C 0.61269(11) 0.86527(11) 1.14136(16) 0.0339(6) Uani 1 1 d . . . . .
H8D H 0.5872 0.8525 1.1702 0.041 Uiso 1 1 calc R U . . .
C9D C 0.65242(14) 0.81855(14) 1.28532(19) 0.0443(8) Uani 1 1 d . . . . .
H9D1 H 0.6587 0.8432 1.3190 0.066 Uiso 1 1 calc R U . . .
H9D2 H 0.6626 0.7897 1.3058 0.066 Uiso 1 1 calc R U . . .
H9D3 H 0.6197 0.8171 1.2759 0.066 Uiso 1 1 calc R U . . .
N1 N 0.53171(10) 0.86343(10) 0.32627(16) 0.0395(6) Uani 1 1 d . . . . .
H1 H 0.5531 0.8817 0.3103 0.047 Uiso 1 1 calc R U . . .
N1' N 0.20948(19) 0.82460(17) 0.1074(2) 0.0756(14) Uani 1 1 d . . . . .
H1' H 0.2053 0.7979 0.0875 0.091 Uiso 1 1 calc R U . . .
N1A N 0.61940(18) 0.7179(2) 0.8396(3) 0.0760(13) Uani 1 1 d . . . . .
H1A H 0.5940 0.7071 0.8576 0.091 Uiso 1 1 calc R U . . .
N1B N 0.73362(12) 0.99617(14) 0.9735(2) 0.0554(8) Uani 1 1 d . . . . .
H1B H 0.7626 0.9969 0.9849 0.066 Uiso 1 1 calc R U . . .
O1 O 0.54323(9) 0.80929(8) 0.24235(13) 0.0393(5) Uani 1 1 d . . . . .
C25 C 0.46082(19) 0.66290(17) 0.3149(3) 0.0634(11) Uani 1 1 d . . . . .
H25G H 0.4501 0.6806 0.3544 0.095 Uiso 1 1 d R U . . .
H25H H 0.4672 0.6326 0.3307 0.095 Uiso 1 1 d R U . . .
H25I H 0.4380 0.6620 0.2784 0.095 Uiso 1 1 d R U . . .
O3 O 0.40833(9) 0.77697(10) 0.31588(15) 0.0488(6) Uani 1 1 d . . . . .
O1" O 0.50711(9) 0.77563(9) 0.08406(14) 0.0402(5) Uani 1 1 d . . . . .
O2" O 0.47716(10) 0.75951(10) -0.02832(16) 0.0487(6) Uani 1 1 d . . . . .
H2" H 0.4612 0.7701 -0.0615 0.073 Uiso 1 1 calc R U . . .
O3" O 0.52040(10) 0.83928(10) -0.04231(15) 0.0492(6) Uani 1 1 d . . . . .
O4" O 0.51747(9) 0.90745(9) 0.06149(14) 0.0427(5) Uani 1 1 d . . . . .
H4" H 0.5191 0.9184 0.0202 0.064 Uiso 1 1 calc R U . . .
O5" O 0.37660(8) 0.77658(8) 0.14982(14) 0.0400(5) Uani 1 1 d . . . . .
O1"' O 0.31233(9) 0.80502(9) 0.02960(14) 0.0412(5) Uani 1 1 d . . . . .
O2"' O 0.38042(10) 0.74893(9) -0.02989(16) 0.0470(6) Uani 1 1 d . . . . .
H2"' H 0.3560 0.7497 -0.0530 0.070 Uiso 1 1 calc R U . . .
O3"' O 0.41184(11) 0.80499(10) -0.12790(15) 0.0513(6) Uani 1 1 d . . . . .
O4"' O 0.37297(8) 0.93143(8) 0.10217(12) 0.0361(5) Uani 1 1 d . . . . .
O1' O 0.21052(10) 0.86307(12) 0.00253(17) 0.0565(8) Uani 1 1 d . . . . .
C25' C 0.2109(2) 1.0342(2) 0.0641(3) 0.0743(14) Uani 1 1 d . . . . .
H25J H 0.1890 1.0391 0.1028 0.111 Uiso 1 1 calc R U . . .
H25K H 0.2147 1.0624 0.0371 0.111 Uiso 1 1 calc R U . . .
H25L H 0.2402 1.0251 0.0844 0.111 Uiso 1 1 calc R U . . .
O2' O 0.25537(10) 0.93839(12) -0.16208(16) 0.0531(7) Uani 1 1 d . . . . .
H3'1 H 0.2610 0.9106 -0.1670 0.080 Uiso 1 1 calc R U . . .
O3' O 0.34286(9) 0.97666(9) -0.10134(14) 0.0437(5) Uani 1 1 d . . . . .
H4'1 H 0.3376 0.9788 -0.1453 0.066 Uiso 1 1 calc R U . . .
O4' O 0.27367(9) 0.96054(9) 0.14039(14) 0.0441(5) Uani 1 1 d . . . . .
O1A O 0.66708(15) 0.67253(13) 0.9023(2) 0.0701(9) Uani 1 1 d . . . . .
O2A O 0.84742(11) 0.72500(13) 1.07237(19) 0.0635(8) Uani 1 1 d . . . . .
H2A H 0.8498 0.7149 1.1141 0.095 Uiso 1 1 calc R U . . .
O3A O 0.74797(13) 0.78938(12) 0.83109(17) 0.0605(8) Uani 1 1 d . . . . .
O1B O 0.70783(10) 1.01680(11) 1.08420(16) 0.0517(6) Uani 1 1 d . . . . .
O2B O 0.66453(10) 1.00986(10) 1.26076(14) 0.0479(6) Uani 1 1 d . . . . .
H2B H 0.6914 1.0049 1.2480 0.072 Uiso 1 1 calc R U . . .
O3B O 0.61031(8) 0.91932(9) 1.27121(12) 0.0387(5) Uani 1 1 d . . . . .
H3B1 H 0.6275 0.9143 1.3061 0.058 Uiso 1 1 calc R U . . .
O4B O 0.59022(8) 0.94997(8) 0.99769(12) 0.0344(4) Uani 1 1 d . . . . .
O1C O 0.74636(10) 0.70404(9) 1.07230(15) 0.0483(6) Uani 1 1 d . . . . .
O2C O 0.78104(10) 0.73925(11) 1.16953(16) 0.0517(7) Uani 1 1 d . . . . .
H2C H 0.8044 0.7301 1.1482 0.078 Uiso 1 1 calc R U . . .
O3C O 0.70033(13) 0.70934(13) 1.2176(2) 0.0681(9) Uani 1 1 d . . . . .
O4C O 0.62262(11) 0.70888(10) 1.13100(19) 0.0562(7) Uani 1 1 d . . . . .
H4C H 0.6312 0.6854 1.1525 0.084 Uiso 1 1 calc R U . . .
O5C O 0.75349(8) 0.82902(9) 0.98447(14) 0.0416(5) Uani 1 1 d . . . . .
O1D O 0.74811(9) 0.90380(9) 1.10134(15) 0.0447(6) Uani 1 1 d . . . . .
O2D O 0.79884(9) 0.83352(10) 1.15802(16) 0.0487(6) Uani 1 1 d . . . . .
H2D H 0.8091 0.8135 1.1855 0.073 Uiso 1 1 calc R U . . .
O3D O 0.74684(10) 0.80964(11) 1.27014(15) 0.0524(7) Uani 1 1 d . . . . .
O4D O 0.60860(8) 0.85870(7) 1.06492(12) 0.0324(4) Uani 1 1 d . . . . .
O1W O 0.07323(12) 0.65957(16) 0.1452(2) 0.0738(11) Uani 1 1 d . . . . .
O2W O 0.75166(12) 0.99809(16) 0.2116(2) 0.0756(10) Uani 1 1 d . . . . .
O3W O 0.11316(19) 0.7411(2) 0.1254(3) 0.1020(16) Uani 1 1 d . . . . .
O4W O 0.0822(3) 0.7919(3) 0.0108(5) 0.137(2) Uani 1 1 d . . . . .
O5W O 0.6379(3) 0.6223(2) 0.1691(8) 0.209(6) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 O1 1.237(5) . ?
C1 N1 1.325(5) . ?
C1 C9 1.526(5) . ?
C3 N1 1.460(4) . ?
C3 C10 1.516(5) . ?
C3 C4 1.557(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.553(5) . ?
C4 C9 1.566(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.498(7) . ?
C5 C11 1.538(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.333(7) . ?
C6 C12 1.508(7) . ?
C7 C8 1.500(6) . ?
C7 H7 0.9500 . ?
C8 C13 1.499(6) . ?
C8 C9 1.585(5) . ?
C8 H8 1.0000 . ?
C9 C21 1.534(5) . ?
C10 C22 1.531(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.340(6) . ?
C13 H13 0.9500 . ?
C14 C25 1.505(6) . ?
C14 C15 1.506(6) . ?
C15 C16 1.548(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O2 1.437(5) . ?
C17 C18 1.529(5) . ?
C17 H17 1.0000 . ?
C18 O1" 1.450(4) . ?
C18 C19 1.513(6) . ?
C18 H18 1.0000 . ?
C19 C1" 1.523(5) . ?
C19 C20 1.561(5) . ?
C19 H19 1.0000 . ?
C20 C21 1.514(5) . ?
C20 C8" 1.537(5) . ?
C20 H20 1.0000 . ?
C21 O3 1.220(5) . ?
C22 C24 1.524(6) . ?
C22 C23 1.527(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O2 H2 0.8400 . ?
C1" O5" 1.442(5) . ?
C1" C2" 1.556(5) . ?
C1" H1" 1.0000 . ?
C2" C3" 1.541(5) . ?
C2" C4"' 1.572(5) . ?
C2" C7" 1.595(5) . ?
C3" O2" 1.388(4) . ?
C3" O1" 1.426(4) . ?
C3" C4" 1.542(5) . ?
C4" O3" 1.219(5) . ?
C4" C5" 1.473(5) . ?
C5" C6" 1.326(5) . ?
C5" O4" 1.359(4) . ?
C6" C9" 1.515(5) . ?
C6" C7" 1.521(5) . ?
C7" C8" 1.541(4) . ?
C7" C2"' 1.607(5) . ?
C8" O5" 1.431(4) . ?
C8" H8" 1.0000 . ?
C9" H9"1 0.9800 . ?
C9" H9"2 0.9800 . ?
C9" H9"3 0.9800 . ?
C1"' O4"' 1.420(4) . ?
C1"' C2"' 1.534(5) . ?
C1"' C20' 1.580(5) . ?
C1"' H1"' 1.0000 . ?
C2"' C3"' 1.502(4) . ?
C2"' C7"' 1.526(5) . ?
C3"' O1"' 1.207(4) . ?
C3"' C4"' 1.522(5) . ?
C4"' O2"' 1.387(4) . ?
C4"' C5"' 1.532(5) . ?
C5"' O3"' 1.224(5) . ?
C5"' C6"' 1.468(5) . ?
C6"' C7"' 1.360(5) . ?
C6"' C9"' 1.493(5) . ?
C7"' C8"' 1.521(5) . ?
C8"' O4"' 1.439(4) . ?
C8"' C19' 1.542(5) . ?
C8"' H8"' 1.0000 . ?
C9"' H9"4 0.9800 . ?
C9"' H9"5 0.9800 . ?
C9"' H9"6 0.9800 . ?
C1' O1' 1.230(6) . ?
C1' N1' 1.328(8) . ?
C1' C9' 1.536(6) . ?
C3' N1' 1.441(6) . ?
C3' C10' 1.535(11) . ?
C3' C4' 1.552(7) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.550(8) . ?
C4' C9' 1.565(7) . ?
C4' H4' 1.0000 . ?
C5' C6' 1.517(13) . ?
C5' C11' 1.532(12) . ?
C5' H5' 1.0000 . ?
C6' C7' 1.322(15) . ?
C6' C12' 1.515(9) . ?
C7' C8' 1.499(7) . ?
C7' H7' 0.9500 . ?
C8' C13' 1.481(10) . ?
C8' C9' 1.580(8) . ?
C8' H8' 1.0000 . ?
C9' C21' 1.543(5) . ?
C10' C22' 1.506(10) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' C14' 1.345(10) . ?
C13' H13' 0.9500 . ?
C14' C25' 1.512(8) . ?
C14' C15' 1.524(9) . ?
C15' C16' 1.510(7) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C17' 1.514(6) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' O2' 1.440(5) . ?
C17' C18' 1.536(5) . ?
C17' H17' 1.0000 . ?
C18' O3' 1.424(4) . ?
C18' C19' 1.518(5) . ?
C18' H18' 1.0000 . ?
C19' C20' 1.554(5) . ?
C19' H19' 1.0000 . ?
C20' C21' 1.515(5) . ?
C20' H20' 1.0000 . ?
C21' O4' 1.206(5) . ?
C22' C23' 1.544(15) . ?
C22' C24' 1.55(2) . ?
C22' H22' 1.0000 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C1A O1A 1.220(7) . ?
C1A N1A 1.332(7) . ?
C1A C9A 1.541(9) . ?
C3A N1A 1.462(10) . ?
C3A C10A 1.517(7) . ?
C3A C4A 1.544(9) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.574(7) . ?
C4A C9A 1.581(6) . ?
C4A H4A 1.0000 . ?
C5A C6A 1.500(11) . ?
C5A C11A 1.536(8) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.334(9) . ?
C6A C12A 1.504(12) . ?
C7A C8A 1.474(9) . ?
C7A H7A 0.9500 . ?
C8A C13A 1.500(7) . ?
C8A C9A 1.583(6) . ?
C8A H8A 1.0000 . ?
C9A C21A 1.538(7) . ?
C10A C22A 1.547(8) . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C11A H11G 0.9800 . ?
C11A H11H 0.9800 . ?
C11A H11I 0.9800 . ?
C12A H12G 0.9800 . ?
C12A H12H 0.9800 . ?
C12A H12I 0.9800 . ?
C13A C14A 1.320(9) . ?
C13A H13A 0.9500 . ?
C14A C25A 1.509(10) . ?
C14A C15A 1.543(7) . ?
C15A C16A 1.537(8) . ?
C15A H15E 0.9900 . ?
C15A H15F 0.9900 . ?
C16A C17A 1.537(7) . ?
C16A H16E 0.9900 . ?
C16A H16F 0.9900 . ?
C17A O2A 1.425(6) . ?
C17A C18A 1.527(6) . ?
C17A H17A 1.0000 . ?
C18A O1C 1.444(5) . ?
C18A C19A 1.514(5) . ?
C18A H18A 1.0000 . ?
C19A C1C 1.527(6) . ?
C19A C20A 1.560(5) . ?
C19A H19A 1.0000 . ?
C20A C21A 1.518(5) . ?
C20A C8C 1.547(5) . ?
C20A H20A 1.0000 . ?
C21A O3A 1.211(6) . ?
C22A C24A 1.524(10) . ?
C22A C23A 1.543(11) . ?
C22A H22A 1.0000 . ?
C23A H23G 0.9800 . ?
C23A H23H 0.9800 . ?
C23A H23I 0.9800 . ?
C24A H24G 0.9800 . ?
C24A H24H 0.9800 . ?
C24A H24I 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C1B O1B 1.251(5) . ?
C1B N1B 1.328(6) . ?
C1B C9B 1.521(5) . ?
C3B N1B 1.453(7) . ?
C3B C10B 1.517(7) . ?
C3B C4B 1.547(6) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.560(5) . ?
C4B C9B 1.561(5) . ?
C4B H4B 1.0000 . ?
C5B C6B 1.500(7) . ?
C5B C11B 1.535(6) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.344(6) . ?
C6B C12B 1.509(6) . ?
C7B C8B 1.505(5) . ?
C7B H7B 0.9500 . ?
C8B C13B 1.495(5) . ?
C8B C9B 1.578(5) . ?
C8B H8B 1.0000 . ?
C9B C21B 1.531(4) . ?
C10B C22B 1.524(8) . ?
C10B H10G 0.9900 . ?
C10B H10H 0.9900 . ?
C11B H11J 0.9800 . ?
C11B H11K 0.9800 . ?
C11B H11L 0.9800 . ?
C12B H12J 0.9800 . ?
C12B H12K 0.9800 . ?
C12B H12L 0.9800 . ?
C13B C14B 1.329(5) . ?
C13B H13B 0.9500 . ?
C14B C25B 1.487(5) . ?
C14B C15B 1.516(5) . ?
C15B C16B 1.540(5) . ?
C15B H15G 0.9900 . ?
C15B H15H 0.9900 . ?
C16B C17B 1.516(5) . ?
C16B H16G 0.9900 . ?
C16B H16H 0.9900 . ?
C17B O2B 1.434(4) . ?
C17B C18B 1.518(5) . ?
C17B H17B 1.0000 . ?
C18B O3B 1.433(4) . ?
C18B C19B 1.527(4) . ?
C18B H18B 1.0000 . ?
C19B C8D 1.556(4) . ?
C19B C20B 1.564(4) . ?
C19B H19B 1.0000 . ?
C20B C21B 1.522(4) . ?
C20B C1D 1.564(4) . ?
C20B H20B 1.0000 . ?
C21B O4B 1.220(4) . ?
C22B C23B 1.492(10) . ?
C22B C24B 1.509(10) . ?
C22B H22B 1.0000 . ?
C23B H23J 0.9800 . ?
C23B H23K 0.9800 . ?
C23B H23L 0.9800 . ?
C24B H24J 0.9800 . ?
C24B H24K 0.9800 . ?
C24B H24L 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C1C O5C 1.456(4) . ?
C1C C2C 1.539(5) . ?
C1C H1C 1.0000 . ?
C2C C3C 1.535(5) . ?
C2C C4D 1.567(5) . ?
C2C C7C 1.581(5) . ?
C3C O2C 1.390(5) . ?
C3C O1C 1.418(5) . ?
C3C C4C 1.548(6) . ?
C4C O3C 1.212(5) . ?
C4C C5C 1.462(6) . ?
C5C C6C 1.349(5) . ?
C5C O4C 1.352(5) . ?
C6C C9C 1.500(5) . ?
C6C C7C 1.503(5) . ?
C7C C8C 1.555(4) . ?
C7C C2D 1.613(5) . ?
C8C O5C 1.431(5) . ?
C8C H8C 1.0000 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C1D O4D 1.426(4) . ?
C1D C2D 1.530(4) . ?
C1D H1D 1.0000 . ?
C2D C3D 1.514(5) . ?
C2D C7D 1.516(4) . ?
C3D O1D 1.220(5) . ?
C3D C4D 1.534(5) . ?
C4D O2D 1.392(4) . ?
C4D C5D 1.554(5) . ?
C5D O3D 1.215(5) . ?
C5D C6D 1.461(5) . ?
C6D C7D 1.355(5) . ?
C6D C9D 1.500(5) . ?
C7D C8D 1.516(5) . ?
C8D O4D 1.450(3) . ?
C8D H8D 1.0000 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
N1 H1 0.8800 . ?
N1' H1' 0.8800 . ?
N1A H1A 0.8800 . ?
N1B H1B 0.8800 . ?
C25 H25G 0.9600 . ?
C25 H25H 0.9600 . ?
C25 H25I 0.9600 . ?
O2" H2" 0.8400 . ?
O4" H4" 0.8400 . ?
O2"' H2"' 0.8400 . ?
C25' H25J 0.9800 . ?
C25' H25K 0.9800 . ?
C25' H25L 0.9800 . ?
O2' H3'1 0.8400 . ?
O3' H4'1 0.8400 . ?
O2A H2A 0.8400 . ?
O2B H2B 0.8400 . ?
O3B H3B1 0.8400 . ?
O2C H2C 0.8400 . ?
O4C H4C 0.8400 . ?
O2D H2D 0.8400 . ?

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
O1 C1 N1 124.4(3) . . ?
O1 C1 C9 125.9(3) . . ?
N1 C1 C9 109.8(3) . . ?
N1 C3 C10 111.2(3) . . ?
N1 C3 C4 103.6(3) . . ?
C10 C3 C4 113.5(3) . . ?
N1 C3 H3 109.4 . . ?
C10 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
C5 C4 C3 112.0(3) . . ?
C5 C4 C9 111.9(3) . . ?
C3 C4 C9 106.0(3) . . ?
C5 C4 H4 108.9 . . ?
C3 C4 H4 108.9 . . ?
C9 C4 H4 108.9 . . ?
C6 C5 C11 116.1(4) . . ?
C6 C5 C4 108.2(3) . . ?
C11 C5 C4 111.3(3) . . ?
C6 C5 H5 107.0 . . ?
C11 C5 H5 107.0 . . ?
C4 C5 H5 107.0 . . ?
C7 C6 C5 116.2(4) . . ?
C7 C6 C12 122.3(5) . . ?
C5 C6 C12 121.5(5) . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C13 C8 C7 114.4(3) . . ?
C13 C8 C9 113.0(3) . . ?
C7 C8 C9 108.4(3) . . ?
C13 C8 H8 106.9 . . ?
C7 C8 H8 106.9 . . ?
C9 C8 H8 106.9 . . ?
C1 C9 C21 113.7(3) . . ?
C1 C9 C4 104.1(3) . . ?
C21 C9 C4 110.8(3) . . ?
C1 C9 C8 109.5(3) . . ?
C21 C9 C8 107.2(3) . . ?
C4 C9 C8 111.6(3) . . ?
C3 C10 C22 114.6(3) . . ?
C3 C10 H10A 108.6 . . ?
C22 C10 H10A 108.6 . . ?
C3 C10 H10B 108.6 . . ?
C22 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C8 126.6(4) . . ?
C14 C13 H13 116.7 . . ?
C8 C13 H13 116.7 . . ?
C13 C14 C25 124.5(4) . . ?
C13 C14 C15 120.2(4) . . ?
C25 C14 C15 115.3(4) . . ?
C14 C15 C16 114.5(4) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 117.3(4) . . ?
C17 C16 H16A 108.0 . . ?
C15 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
C15 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
O2 C17 C18 112.5(3) . . ?
O2 C17 C16 105.6(4) . . ?
C18 C17 C16 114.7(4) . . ?
O2 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C16 C17 H17 107.9 . . ?
O1" C18 C19 109.3(3) . . ?
O1" C18 C17 112.6(3) . . ?
C19 C18 C17 115.5(3) . . ?
O1" C18 H18 106.2 . . ?
C19 C18 H18 106.2 . . ?
C17 C18 H18 106.2 . . ?
C18 C19 C1" 114.0(3) . . ?
C18 C19 C20 113.9(3) . . ?
C1" C19 C20 100.3(3) . . ?
C18 C19 H19 109.4 . . ?
C1" C19 H19 109.4 . . ?
C20 C19 H19 109.4 . . ?
C21 C20 C8" 113.7(3) . . ?
C21 C20 C19 114.1(3) . . ?
C8" C20 C19 101.2(3) . . ?
C21 C20 H20 109.2 . . ?
C8" C20 H20 109.2 . . ?
C19 C20 H20 109.2 . . ?
O3 C21 C20 120.4(3) . . ?
O3 C21 C9 118.4(3) . . ?
C20 C21 C9 121.2(3) . . ?
C24 C22 C23 112.0(4) . . ?
C24 C22 C10 111.3(3) . . ?
C23 C22 C10 112.0(3) . . ?
C24 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C10 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 O2 H2 109.5 . . ?
O5" C1" C19 103.2(3) . . ?
O5" C1" C2" 102.5(3) . . ?
C19 C1" C2" 110.0(3) . . ?
O5" C1" H1" 113.4 . . ?
C19 C1" H1" 113.4 . . ?
C2" C1" H1" 113.4 . . ?
C3" C2" C1" 113.8(3) . . ?
C3" C2" C4"' 112.9(3) . . ?
C1" C2" C4"' 107.4(3) . . ?
C3" C2" C7" 114.8(3) . . ?
C1" C2" C7" 100.4(3) . . ?
C4"' C2" C7" 106.6(3) . . ?
O2" C3" O1" 111.9(3) . . ?
O2" C3" C2" 109.1(3) . . ?
O1" C3" C2" 113.6(3) . . ?
O2" C3" C4" 110.6(3) . . ?
O1" C3" C4" 99.6(3) . . ?
C2" C3" C4" 111.8(3) . . ?
O3" C4" C5" 123.5(3) . . ?
O3" C4" C3" 120.4(3) . . ?
C5" C4" C3" 115.7(3) . . ?
C6" C5" O4" 119.5(3) . . ?
C6" C5" C4" 123.0(3) . . ?
O4" C5" C4" 117.5(3) . . ?
C5" C6" C9" 118.8(3) . . ?
C5" C6" C7" 120.6(3) . . ?
C9" C6" C7" 120.6(3) . . ?
C6" C7" C8" 113.6(3) . . ?
C6" C7" C2" 116.1(3) . . ?
C8" C7" C2" 99.9(3) . . ?
C6" C7" C2"' 112.9(3) . . ?
C8" C7" C2"' 110.7(3) . . ?
C2" C7" C2"' 102.5(2) . . ?
O5" C8" C20 105.5(3) . . ?
O5" C8" C7" 101.7(3) . . ?
C20 C8" C7" 107.4(3) . . ?
O5" C8" H8" 113.7 . . ?
C20 C8" H8" 113.7 . . ?
C7" C8" H8" 113.7 . . ?
C6" C9" H9"1 109.5 . . ?
C6" C9" H9"2 109.5 . . ?
H9"1 C9" H9"2 109.5 . . ?
C6" C9" H9"3 109.5 . . ?
H9"1 C9" H9"3 109.5 . . ?
H9"2 C9" H9"3 109.5 . . ?
O4"' C1"' C2"' 101.5(3) . . ?
O4"' C1"' C20' 103.4(3) . . ?
C2"' C1"' C20' 109.1(3) . . ?
O4"' C1"' H1"' 113.9 . . ?
C2"' C1"' H1"' 113.9 . . ?
C20' C1"' H1"' 113.9 . . ?
C3"' C2"' C7"' 106.7(3) . . ?
C3"' C2"' C1"' 121.9(3) . . ?
C7"' C2"' C1"' 98.5(3) . . ?
C3"' C2"' C7" 101.8(3) . . ?
C7"' C2"' C7" 109.7(3) . . ?
C1"' C2"' C7" 117.6(3) . . ?
O1"' C3"' C2"' 128.6(3) . . ?
O1"' C3"' C4"' 126.8(3) . . ?
C2"' C3"' C4"' 104.6(3) . . ?
O2"' C4"' C3"' 113.7(3) . . ?
O2"' C4"' C5"' 110.1(3) . . ?
C3"' C4"' C5"' 106.3(3) . . ?
O2"' C4"' C2" 113.4(3) . . ?
C3"' C4"' C2" 99.7(3) . . ?
C5"' C4"' C2" 113.1(3) . . ?
O3"' C5"' C6"' 120.8(4) . . ?
O3"' C5"' C4"' 119.9(3) . . ?
C6"' C5"' C4"' 119.1(3) . . ?
C7"' C6"' C5"' 116.7(3) . . ?
C7"' C6"' C9"' 125.1(3) . . ?
C5"' C6"' C9"' 118.1(3) . . ?
C6"' C7"' C8"' 132.7(3) . . ?
C6"' C7"' C2"' 123.1(3) . . ?
C8"' C7"' C2"' 104.1(3) . . ?
O4"' C8"' C7"' 103.2(3) . . ?
O4"' C8"' C19' 100.3(3) . . ?
C7"' C8"' C19' 107.8(3) . . ?
O4"' C8"' H8"' 114.7 . . ?
C7"' C8"' H8"' 114.7 . . ?
C19' C8"' H8"' 114.7 . . ?
C6"' C9"' H9"4 109.5 . . ?
C6"' C9"' H9"5 109.5 . . ?
H9"4 C9"' H9"5 109.5 . . ?
C6"' C9"' H9"6 109.5 . . ?
H9"4 C9"' H9"6 109.5 . . ?
H9"5 C9"' H9"6 109.5 . . ?
O1' C1' N1' 124.9(4) . . ?
O1' C1' C9' 126.7(5) . . ?
N1' C1' C9' 108.4(4) . . ?
N1' C3' C10' 111.6(5) . . ?
N1' C3' C4' 103.6(4) . . ?
C10' C3' C4' 113.6(5) . . ?
N1' C3' H3' 109.3 . . ?
C10' C3' H3' 109.3 . . ?
C4' C3' H3' 109.3 . . ?
C5' C4' C3' 112.2(4) . . ?
C5' C4' C9' 112.1(6) . . ?
C3' C4' C9' 106.0(4) . . ?
C5' C4' H4' 108.8 . . ?
C3' C4' H4' 108.8 . . ?
C9' C4' H4' 108.8 . . ?
C6' C5' C11' 117.5(6) . . ?
C6' C5' C4' 109.3(5) . . ?
C11' C5' C4' 111.1(8) . . ?
C6' C5' H5' 106.0 . . ?
C11' C5' H5' 106.0 . . ?
C4' C5' H5' 106.0 . . ?
C7' C6' C12' 121.8(10) . . ?
C7' C6' C5' 116.9(5) . . ?
C12' C6' C5' 121.2(11) . . ?
C6' C7' C8' 118.3(7) . . ?
C6' C7' H7' 120.8 . . ?
C8' C7' H7' 120.8 . . ?
C13' C8' C7' 116.0(6) . . ?
C13' C8' C9' 111.4(4) . . ?
C7' C8' C9' 108.9(6) . . ?
C13' C8' H8' 106.7 . . ?
C7' C8' H8' 106.7 . . ?
C9' C8' H8' 106.7 . . ?
C1' C9' C21' 113.6(3) . . ?
C1' C9' C4' 104.2(4) . . ?
C21' C9' C4' 108.4(4) . . ?
C1' C9' C8' 111.1(4) . . ?
C21' C9' C8' 108.3(4) . . ?
C4' C9' C8' 111.2(4) . . ?
C22' C10' C3' 114.4(7) . . ?
C22' C10' H10C 108.7 . . ?
C3' C10' H10C 108.7 . . ?
C22' C10' H10D 108.7 . . ?
C3' C10' H10D 108.7 . . ?
H10C C10' H10D 107.6 . . ?
C5' C11' H11D 109.5 . . ?
C5' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C5' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C6' C12' H12D 109.5 . . ?
C6' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C6' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C14' C13' C8' 125.2(5) . . ?
C14' C13' H13' 117.4 . . ?
C8' C13' H13' 117.4 . . ?
C13' C14' C25' 125.0(6) . . ?
C13' C14' C15' 120.7(5) . . ?
C25' C14' C15' 113.8(6) . . ?
C16' C15' C14' 108.7(4) . . ?
C16' C15' H15C 110.0 . . ?
C14' C15' H15C 110.0 . . ?
C16' C15' H15D 110.0 . . ?
C14' C15' H15D 110.0 . . ?
H15C C15' H15D 108.3 . . ?
C15' C16' C17' 114.9(5) . . ?
C15' C16' H16C 108.6 . . ?
C17' C16' H16C 108.6 . . ?
C15' C16' H16D 108.6 . . ?
C17' C16' H16D 108.6 . . ?
H16C C16' H16D 107.5 . . ?
O2' C17' C16' 106.8(3) . . ?
O2' C17' C18' 109.7(3) . . ?
C16' C17' C18' 114.3(4) . . ?
O2' C17' H17' 108.7 . . ?
C16' C17' H17' 108.7 . . ?
C18' C17' H17' 108.7 . . ?
O3' C18' C19' 104.6(3) . . ?
O3' C18' C17' 111.5(3) . . ?
C19' C18' C17' 114.7(3) . . ?
O3' C18' H18' 108.6 . . ?
C19' C18' H18' 108.6 . . ?
C17' C18' H18' 108.6 . . ?
C18' C19' C8"' 114.3(3) . . ?
C18' C19' C20' 118.2(3) . . ?
C8"' C19' C20' 100.6(3) . . ?
C18' C19' H19' 107.7 . . ?
C8"' C19' H19' 107.7 . . ?
C20' C19' H19' 107.7 . . ?
C21' C20' C19' 113.9(3) . . ?
C21' C20' C1"' 107.5(3) . . ?
C19' C20' C1"' 100.5(3) . . ?
C21' C20' H20' 111.5 . . ?
C19' C20' H20' 111.5 . . ?
C1"' C20' H20' 111.5 . . ?
O4' C21' C20' 120.7(3) . . ?
O4' C21' C9' 117.4(3) . . ?
C20' C21' C9' 121.8(3) . . ?
C10' C22' C23' 111.7(8) . . ?
C10' C22' C24' 106.4(9) . . ?
C23' C22' C24' 108.5(7) . . ?
C10' C22' H22' 110.0 . . ?
C23' C22' H22' 110.0 . . ?
C24' C22' H22' 110.0 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
O1A C1A N1A 125.3(6) . . ?
O1A C1A C9A 125.5(5) . . ?
N1A C1A C9A 109.2(5) . . ?
N1A C3A C10A 107.1(5) . . ?
N1A C3A C4A 104.9(4) . . ?
C10A C3A C4A 114.9(6) . . ?
N1A C3A H3A 109.9 . . ?
C10A C3A H3A 109.9 . . ?
C4A C3A H3A 109.9 . . ?
C3A C4A C5A 113.9(5) . . ?
C3A C4A C9A 103.4(5) . . ?
C5A C4A C9A 110.4(4) . . ?
C3A C4A H4A 109.6 . . ?
C5A C4A H4A 109.6 . . ?
C9A C4A H4A 109.6 . . ?
C6A C5A C11A 115.9(6) . . ?
C6A C5A C4A 112.3(5) . . ?
C11A C5A C4A 110.4(4) . . ?
C6A C5A H5A 105.8 . . ?
C11A C5A H5A 105.8 . . ?
C4A C5A H5A 105.8 . . ?
C7A C6A C5A 114.9(7) . . ?
C7A C6A C12A 123.3(7) . . ?
C5A C6A C12A 121.7(6) . . ?
C6A C7A C8A 121.1(6) . . ?
C6A C7A H7A 119.4 . . ?
C8A C7A H7A 119.4 . . ?
C7A C8A C13A 115.9(5) . . ?
C7A C8A C9A 106.4(5) . . ?
C13A C8A C9A 112.7(4) . . ?
C7A C8A H8A 107.1 . . ?
C13A C8A H8A 107.1 . . ?
C9A C8A H8A 107.1 . . ?
C21A C9A C1A 114.2(4) . . ?
C21A C9A C4A 110.4(4) . . ?
C1A C9A C4A 103.4(4) . . ?
C21A C9A C8A 107.2(4) . . ?
C1A C9A C8A 110.5(4) . . ?
C4A C9A C8A 111.2(4) . . ?
C3A C10A C22A 113.6(5) . . ?
C3A C10A H10E 108.9 . . ?
C22A C10A H10E 108.9 . . ?
C3A C10A H10F 108.9 . . ?
C22A C10A H10F 108.9 . . ?
H10E C10A H10F 107.7 . . ?
C5A C11A H11G 109.5 . . ?
C5A C11A H11H 109.5 . . ?
H11G C11A H11H 109.5 . . ?
C5A C11A H11I 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
C6A C12A H12G 109.5 . . ?
C6A C12A H12H 109.5 . . ?
H12G C12A H12H 109.5 . . ?
C6A C12A H12I 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
C14A C13A C8A 126.4(6) . . ?
C14A C13A H13A 116.8 . . ?
C8A C13A H13A 116.8 . . ?
C13A C14A C25A 124.5(5) . . ?
C13A C14A C15A 121.3(6) . . ?
C25A C14A C15A 114.2(5) . . ?
C16A C15A C14A 114.4(4) . . ?
C16A C15A H15E 108.6 . . ?
C14A C15A H15E 108.6 . . ?
C16A C15A H15F 108.6 . . ?
C14A C15A H15F 108.6 . . ?
H15E C15A H15F 107.6 . . ?
C15A C16A C17A 114.8(5) . . ?
C15A C16A H16E 108.6 . . ?
C17A C16A H16E 108.6 . . ?
C15A C16A H16F 108.6 . . ?
C17A C16A H16F 108.6 . . ?
H16E C16A H16F 107.6 . . ?
O2A C17A C18A 112.3(3) . . ?
O2A C17A C16A 107.1(4) . . ?
C18A C17A C16A 112.7(4) . . ?
O2A C17A H17A 108.2 . . ?
C18A C17A H17A 108.2 . . ?
C16A C17A H17A 108.2 . . ?
O1C C18A C19A 110.2(3) . . ?
O1C C18A C17A 112.7(3) . . ?
C19A C18A C17A 115.4(4) . . ?
O1C C18A H18A 105.9 . . ?
C19A C18A H18A 105.9 . . ?
C17A C18A H18A 105.9 . . ?
C18A C19A C1C 114.4(3) . . ?
C18A C19A C20A 112.8(3) . . ?
C1C C19A C20A 101.4(3) . . ?
C18A C19A H19A 109.3 . . ?
C1C C19A H19A 109.3 . . ?
C20A C19A H19A 109.3 . . ?
C21A C20A C8C 111.8(3) . . ?
C21A C20A C19A 112.1(3) . . ?
C8C C20A C19A 100.3(3) . . ?
C21A C20A H20A 110.7 . . ?
C8C C20A H20A 110.7 . . ?
C19A C20A H20A 110.7 . . ?
O3A C21A C20A 120.6(4) . . ?
O3A C21A C9A 118.6(4) . . ?
C20A C21A C9A 120.8(4) . . ?
C24A C22A C23A 110.2(5) . . ?
C24A C22A C10A 108.1(5) . . ?
C23A C22A C10A 108.2(6) . . ?
C24A C22A H22A 110.1 . . ?
C23A C22A H22A 110.1 . . ?
C10A C22A H22A 110.1 . . ?
C22A C23A H23G 109.5 . . ?
C22A C23A H23H 109.5 . . ?
H23G C23A H23H 109.5 . . ?
C22A C23A H23I 109.5 . . ?
H23G C23A H23I 109.5 . . ?
H23H C23A H23I 109.5 . . ?
C22A C24A H24G 109.5 . . ?
C22A C24A H24H 109.5 . . ?
H24G C24A H24H 109.5 . . ?
C22A C24A H24I 109.5 . . ?
H24G C24A H24I 109.5 . . ?
H24H C24A H24I 109.5 . . ?
C14A C25A H25A 109.5 . . ?
C14A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C14A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O1B C1B N1B 125.2(4) . . ?
O1B C1B C9B 124.8(4) . . ?
N1B C1B C9B 110.0(4) . . ?
N1B C3B C10B 112.4(4) . . ?
N1B C3B C4B 103.9(3) . . ?
C10B C3B C4B 114.1(4) . . ?
N1B C3B H3B 108.7 . . ?
C10B C3B H3B 108.7 . . ?
C4B C3B H3B 108.7 . . ?
C3B C4B C5B 112.2(3) . . ?
C3B C4B C9B 106.3(3) . . ?
C5B C4B C9B 112.3(3) . . ?
C3B C4B H4B 108.6 . . ?
C5B C4B H4B 108.6 . . ?
C9B C4B H4B 108.6 . . ?
C6B C5B C11B 116.5(4) . . ?
C6B C5B C4B 110.0(3) . . ?
C11B C5B C4B 111.0(4) . . ?
C6B C5B H5B 106.2 . . ?
C11B C5B H5B 106.2 . . ?
C4B C5B H5B 106.2 . . ?
C7B C6B C5B 116.6(4) . . ?
C7B C6B C12B 122.0(5) . . ?
C5B C6B C12B 121.4(4) . . ?
C6B C7B C8B 118.0(4) . . ?
C6B C7B H7B 121.0 . . ?
C8B C7B H7B 121.0 . . ?
C13B C8B C7B 115.4(3) . . ?
C13B C8B C9B 111.9(3) . . ?
C7B C8B C9B 108.7(3) . . ?
C13B C8B H8B 106.8 . . ?
C7B C8B H8B 106.8 . . ?
C9B C8B H8B 106.8 . . ?
C1B C9B C21B 114.3(3) . . ?
C1B C9B C4B 103.7(3) . . ?
C21B C9B C4B 109.4(3) . . ?
C1B C9B C8B 111.5(3) . . ?
C21B C9B C8B 106.7(3) . . ?
C4B C9B C8B 111.2(3) . . ?
C3B C10B C22B 116.7(5) . . ?
C3B C10B H10G 108.1 . . ?
C22B C10B H10G 108.1 . . ?
C3B C10B H10H 108.1 . . ?
C22B C10B H10H 108.1 . . ?
H10G C10B H10H 107.3 . . ?
C5B C11B H11J 109.5 . . ?
C5B C11B H11K 109.5 . . ?
H11J C11B H11K 109.5 . . ?
C5B C11B H11L 109.5 . . ?
H11J C11B H11L 109.5 . . ?
H11K C11B H11L 109.5 . . ?
C6B C12B H12J 109.5 . . ?
C6B C12B H12K 109.5 . . ?
H12J C12B H12K 109.5 . . ?
C6B C12B H12L 109.5 . . ?
H12J C12B H12L 109.5 . . ?
H12K C12B H12L 109.5 . . ?
C14B C13B C8B 128.4(3) . . ?
C14B C13B H13B 115.8 . . ?
C8B C13B H13B 115.8 . . ?
C13B C14B C25B 125.2(3) . . ?
C13B C14B C15B 119.5(4) . . ?
C25B C14B C15B 115.1(3) . . ?
C14B C15B C16B 108.8(3) . . ?
C14B C15B H15G 109.9 . . ?
C16B C15B H15G 109.9 . . ?
C14B C15B H15H 109.9 . . ?
C16B C15B H15H 109.9 . . ?
H15G C15B H15H 108.3 . . ?
C17B C16B C15B 112.4(3) . . ?
C17B C16B H16G 109.1 . . ?
C15B C16B H16G 109.1 . . ?
C17B C16B H16H 109.1 . . ?
C15B C16B H16H 109.1 . . ?
H16G C16B H16H 107.8 . . ?
O2B C17B C16B 107.2(3) . . ?
O2B C17B C18B 111.5(3) . . ?
C16B C17B C18B 113.9(3) . . ?
O2B C17B H17B 108.0 . . ?
C16B C17B H17B 108.0 . . ?
C18B C17B H17B 108.0 . . ?
O3B C18B C17B 113.2(3) . . ?
O3B C18B C19B 107.1(3) . . ?
C17B C18B C19B 110.2(3) . . ?
O3B C18B H18B 108.8 . . ?
C17B C18B H18B 108.8 . . ?
C19B C18B H18B 108.8 . . ?
C18B C19B C8D 117.1(3) . . ?
C18B C19B C20B 113.3(3) . . ?
C8D C19B C20B 101.1(2) . . ?
C18B C19B H19B 108.3 . . ?
C8D C19B H19B 108.3 . . ?
C20B C19B H19B 108.3 . . ?
C21B C20B C1D 106.8(3) . . ?
C21B C20B C19B 116.0(3) . . ?
C1D C20B C19B 100.9(2) . . ?
C21B C20B H20B 110.9 . . ?
C1D C20B H20B 110.9 . . ?
C19B C20B H20B 110.9 . . ?
O4B C21B C20B 119.5(3) . . ?
O4B C21B C9B 118.0(3) . . ?
C20B C21B C9B 122.4(3) . . ?
C23B C22B C24B 109.7(7) . . ?
C23B C22B C10B 110.0(7) . . ?
C24B C22B C10B 110.5(6) . . ?
C23B C22B H22B 108.9 . . ?
C24B C22B H22B 108.9 . . ?
C10B C22B H22B 108.9 . . ?
C22B C23B H23J 109.5 . . ?
C22B C23B H23K 109.5 . . ?
H23J C23B H23K 109.5 . . ?
C22B C23B H23L 109.5 . . ?
H23J C23B H23L 109.5 . . ?
H23K C23B H23L 109.5 . . ?
C22B C24B H24J 109.5 . . ?
C22B C24B H24K 109.5 . . ?
H24J C24B H24K 109.5 . . ?
C22B C24B H24L 109.5 . . ?
H24J C24B H24L 109.5 . . ?
H24K C24B H24L 109.5 . . ?
C14B C25B H25D 109.5 . . ?
C14B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C14B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O5C C1C C19A 102.5(3) . . ?
O5C C1C C2C 102.2(3) . . ?
C19A C1C C2C 110.8(3) . . ?
O5C C1C H1C 113.4 . . ?
C19A C1C H1C 113.4 . . ?
C2C C1C H1C 113.4 . . ?
C3C C2C C1C 112.3(3) . . ?
C3C C2C C4D 111.7(3) . . ?
C1C C2C C4D 109.0(3) . . ?
C3C C2C C7C 114.4(3) . . ?
C1C C2C C7C 101.7(3) . . ?
C4D C2C C7C 107.1(3) . . ?
O2C C3C O1C 112.3(3) . . ?
O2C C3C C2C 107.9(3) . . ?
O1C C3C C2C 114.8(3) . . ?
O2C C3C C4C 111.7(3) . . ?
O1C C3C C4C 99.0(3) . . ?
C2C C3C C4C 111.0(3) . . ?
O3C C4C C5C 125.3(4) . . ?
O3C C4C C3C 119.6(4) . . ?
C5C C4C C3C 114.7(3) . . ?
C6C C5C O4C 120.5(4) . . ?
C6C C5C C4C 122.6(4) . . ?
O4C C5C C4C 116.8(3) . . ?
C5C C6C C9C 118.7(4) . . ?
C5C C6C C7C 120.3(3) . . ?
C9C C6C C7C 121.0(3) . . ?
C6C C7C C8C 114.6(3) . . ?
C6C C7C C2C 117.2(3) . . ?
C8C C7C C2C 99.2(3) . . ?
C6C C7C C2D 113.9(3) . . ?
C8C C7C C2D 107.8(3) . . ?
C2C C7C C2D 102.5(3) . . ?
O5C C8C C20A 104.9(3) . . ?
O5C C8C C7C 102.0(3) . . ?
C20A C8C C7C 109.8(3) . . ?
O5C C8C H8C 113.1 . . ?
C20A C8C H8C 113.1 . . ?
C7C C8C H8C 113.1 . . ?
C6C C9C H9C1 109.5 . . ?
C6C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C6C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
O4D C1D C2D 101.7(3) . . ?
O4D C1D C20B 102.8(2) . . ?
C2D C1D C20B 110.3(3) . . ?
O4D C1D H1D 113.6 . . ?
C2D C1D H1D 113.6 . . ?
C20B C1D H1D 113.6 . . ?
C3D C2D C7D 105.2(3) . . ?
C3D C2D C1D 122.3(3) . . ?
C7D C2D C1D 99.7(3) . . ?
C3D C2D C7C 102.9(3) . . ?
C7D C2D C7C 109.9(3) . . ?
C1D C2D C7C 116.0(3) . . ?
O1D C3D C2D 130.4(3) . . ?
O1D C3D C4D 125.6(3) . . ?
C2D C3D C4D 103.9(3) . . ?
O2D C4D C3D 110.7(3) . . ?
O2D C4D C5D 111.8(3) . . ?
C3D C4D C5D 105.7(3) . . ?
O2D C4D C2C 115.3(3) . . ?
C3D C4D C2C 99.6(3) . . ?
C5D C4D C2C 112.7(3) . . ?
O3D C5D C6D 121.7(4) . . ?
O3D C5D C4D 118.8(3) . . ?
C6D C5D C4D 119.4(3) . . ?
C7D C6D C5D 116.8(3) . . ?
C7D C6D C9D 125.6(3) . . ?
C5D C6D C9D 117.5(3) . . ?
C6D C7D C2D 123.4(3) . . ?
C6D C7D C8D 131.9(3) . . ?
C2D C7D C8D 104.6(3) . . ?
O4D C8D C7D 101.8(2) . . ?
O4D C8D C19B 100.3(2) . . ?
C7D C8D C19B 108.5(3) . . ?
O4D C8D H8D 114.9 . . ?
C7D C8D H8D 114.9 . . ?
C19B C8D H8D 114.9 . . ?
C6D C9D H9D1 109.5 . . ?
C6D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C6D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C1 N1 C3 116.5(3) . . ?
C1 N1 H1 121.8 . . ?
C3 N1 H1 121.8 . . ?
C1' N1' C3' 117.7(4) . . ?
C1' N1' H1' 121.1 . . ?
C3' N1' H1' 121.1 . . ?
C1A N1A C3A 114.7(6) . . ?
C1A N1A H1A 122.7 . . ?
C3A N1A H1A 122.7 . . ?
C1B N1B C3B 115.9(3) . . ?
C1B N1B H1B 122.1 . . ?
C3B N1B H1B 122.1 . . ?
C14 C25 H25G 109.1 . . ?
C14 C25 H25H 109.5 . . ?
H25G C25 H25H 109.5 . . ?
C14 C25 H25I 109.9 . . ?
H25G C25 H25I 109.5 . . ?
H25H C25 H25I 109.5 . . ?
C3" O1" C18 121.1(3) . . ?
C3" O2" H2" 109.5 . . ?
C5" O4" H4" 109.5 . . ?
C8" O5" C1" 96.5(3) . . ?
C4"' O2"' H2"' 109.5 . . ?
C1"' O4"' C8"' 97.3(2) . . ?
C14' C25' H25J 109.5 . . ?
C14' C25' H25K 109.5 . . ?
H25J C25' H25K 109.5 . . ?
C14' C25' H25L 109.5 . . ?
H25J C25' H25L 109.5 . . ?
H25K C25' H25L 109.5 . . ?
C17' O2' H3'1 109.5 . . ?
C18' O3' H4'1 109.5 . . ?
C17A O2A H2A 109.5 . . ?
C17B O2B H2B 109.5 . . ?
C18B O3B H3B1 109.5 . . ?
C3C O1C C18A 120.2(3) . . ?
C3C O2C H2C 109.5 . . ?
C5C O4C H4C 109.5 . . ?
C8C O5C C1C 95.9(3) . . ?
C4D O2D H2D 109.5 . . ?
C1D O4D C8D 97.6(2) . . ?

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
_geom_torsion_publ_flag
N1 C3 C4 C5 123.9(3) . . . . ?
C10 C3 C4 C5 -115.3(3) . . . . ?
N1 C3 C4 C9 1.5(3) . . . . ?
C10 C3 C4 C9 122.3(3) . . . . ?
C3 C4 C5 C6 -65.4(4) . . . . ?
C9 C4 C5 C6 53.5(5) . . . . ?
C3 C4 C5 C11 63.2(5) . . . . ?
C9 C4 C5 C11 -177.9(4) . . . . ?
C11 C5 C6 C7 -178.5(4) . . . . ?
C4 C5 C6 C7 -52.7(6) . . . . ?
C11 C5 C6 C12 0.3(7) . . . . ?
C4 C5 C6 C12 126.2(5) . . . . ?
C5 C6 C7 C8 -1.1(7) . . . . ?
C12 C6 C7 C8 -180.0(5) . . . . ?
C6 C7 C8 C13 178.0(4) . . . . ?
C6 C7 C8 C9 50.9(5) . . . . ?
O1 C1 C9 C21 -58.2(4) . . . . ?
N1 C1 C9 C21 121.7(3) . . . . ?
O1 C1 C9 C4 -178.9(3) . . . . ?
N1 C1 C9 C4 0.9(4) . . . . ?
O1 C1 C9 C8 61.7(4) . . . . ?
N1 C1 C9 C8 -118.5(3) . . . . ?
C5 C4 C9 C1 -123.9(3) . . . . ?
C3 C4 C9 C1 -1.5(3) . . . . ?
C5 C4 C9 C21 113.5(3) . . . . ?
C3 C4 C9 C21 -124.1(3) . . . . ?
C5 C4 C9 C8 -5.9(4) . . . . ?
C3 C4 C9 C8 116.5(3) . . . . ?
C13 C8 C9 C1 -56.6(4) . . . . ?
C7 C8 C9 C1 71.3(4) . . . . ?
C13 C8 C9 C21 67.2(4) . . . . ?
C7 C8 C9 C21 -165.0(3) . . . . ?
C13 C8 C9 C4 -171.3(3) . . . . ?
C7 C8 C9 C4 -43.5(4) . . . . ?
N1 C3 C10 C22 -55.5(4) . . . . ?
C4 C3 C10 C22 -171.9(3) . . . . ?
C7 C8 C13 C14 125.6(4) . . . . ?
C9 C8 C13 C14 -109.7(4) . . . . ?
C8 C13 C14 C25 -4.2(7) . . . . ?
C8 C13 C14 C15 178.0(4) . . . . ?
C13 C14 C15 C16 -116.7(4) . . . . ?
C25 C14 C15 C16 65.3(5) . . . . ?
C14 C15 C16 C17 86.2(5) . . . . ?
C15 C16 C17 O2 -175.5(4) . . . . ?
C15 C16 C17 C18 -51.1(5) . . . . ?
O2 C17 C18 O1" -67.7(5) . . . . ?
C16 C17 C18 O1" 171.6(3) . . . . ?
O2 C17 C18 C19 58.9(5) . . . . ?
C16 C17 C18 C19 -61.8(5) . . . . ?
O1" C18 C19 C1" 53.8(4) . . . . ?
C17 C18 C19 C1" -74.5(4) . . . . ?
O1" C18 C19 C20 -60.5(4) . . . . ?
C17 C18 C19 C20 171.2(3) . . . . ?
C18 C19 C20 C21 -107.1(4) . . . . ?
C1" C19 C20 C21 130.7(3) . . . . ?
C18 C19 C20 C8" 130.4(3) . . . . ?
C1" C19 C20 C8" 8.2(3) . . . . ?
C8" C20 C21 O3 39.2(5) . . . . ?
C19 C20 C21 O3 -76.1(4) . . . . ?
C8" C20 C21 C9 -140.1(3) . . . . ?
C19 C20 C21 C9 104.6(4) . . . . ?
C1 C9 C21 O3 -168.7(3) . . . . ?
C4 C9 C21 O3 -51.8(4) . . . . ?
C8 C9 C21 O3 70.1(4) . . . . ?
C1 C9 C21 C20 10.6(5) . . . . ?
C4 C9 C21 C20 127.5(3) . . . . ?
C8 C9 C21 C20 -110.5(4) . . . . ?
C3 C10 C22 C24 174.4(3) . . . . ?
C3 C10 C22 C23 -59.3(4) . . . . ?
C18 C19 C1" O5" -162.4(3) . . . . ?
C20 C19 C1" O5" -40.3(3) . . . . ?
C18 C19 C1" C2" -53.6(4) . . . . ?
C20 C19 C1" C2" 68.4(3) . . . . ?
O5" C1" C2" C3" 154.6(3) . . . . ?
C19 C1" C2" C3" 45.3(4) . . . . ?
O5" C1" C2" C4"' -79.8(3) . . . . ?
C19 C1" C2" C4"' 171.0(3) . . . . ?
O5" C1" C2" C7" 31.5(3) . . . . ?
C19 C1" C2" C7" -77.8(3) . . . . ?
C1" C2" C3" O2" 86.1(4) . . . . ?
C4"' C2" C3" O2" -36.7(4) . . . . ?
C7" C2" C3" O2" -159.1(3) . . . . ?
C1" C2" C3" O1" -39.6(4) . . . . ?
C4"' C2" C3" O1" -162.3(3) . . . . ?
C7" C2" C3" O1" 75.3(4) . . . . ?
C1" C2" C3" C4" -151.3(3) . . . . ?
C4"' C2" C3" C4" 85.9(4) . . . . ?
C7" C2" C3" C4" -36.5(4) . . . . ?
O2" C3" C4" O3" -19.2(5) . . . . ?
O1" C3" C4" O3" 98.7(4) . . . . ?
C2" C3" C4" O3" -140.9(3) . . . . ?
O2" C3" C4" C5" 167.8(3) . . . . ?
O1" C3" C4" C5" -74.2(4) . . . . ?
C2" C3" C4" C5" 46.1(4) . . . . ?
O3" C4" C5" C6" 166.4(4) . . . . ?
C3" C4" C5" C6" -20.9(5) . . . . ?
O3" C4" C5" O4" -16.8(5) . . . . ?
C3" C4" C5" O4" 156.0(3) . . . . ?
O4" C5" C6" C9" -9.7(5) . . . . ?
C4" C5" C6" C9" 167.1(3) . . . . ?
O4" C5" C6" C7" 168.1(3) . . . . ?
C4" C5" C6" C7" -15.1(5) . . . . ?
C5" C6" C7" C8" 138.1(3) . . . . ?
C9" C6" C7" C8" -44.2(4) . . . . ?
C5" C6" C7" C2" 23.1(5) . . . . ?
C9" C6" C7" C2" -159.2(3) . . . . ?
C5" C6" C7" C2"' -94.8(4) . . . . ?
C9" C6" C7" C2"' 82.9(4) . . . . ?
C3" C2" C7" C6" 4.5(4) . . . . ?
C1" C2" C7" C6" 127.0(3) . . . . ?
C4"' C2" C7" C6" -121.2(3) . . . . ?
C3" C2" C7" C8" -118.0(3) . . . . ?
C1" C2" C7" C8" 4.4(3) . . . . ?
C4"' C2" C7" C8" 116.3(3) . . . . ?
C3" C2" C7" C2"' 128.0(3) . . . . ?
C1" C2" C7" C2"' -109.5(3) . . . . ?
C4"' C2" C7" C2"' 2.3(3) . . . . ?
C21 C20 C8" O5" -96.5(3) . . . . ?
C19 C20 C8" O5" 26.3(3) . . . . ?
C21 C20 C8" C7" 155.5(3) . . . . ?
C19 C20 C8" C7" -81.7(3) . . . . ?
C6" C7" C8" O5" -163.8(3) . . . . ?
C2" C7" C8" O5" -39.5(3) . . . . ?
C2"' C7" C8" O5" 68.0(3) . . . . ?
C6" C7" C8" C20 -53.2(4) . . . . ?
C2" C7" C8" C20 71.1(3) . . . . ?
C2"' C7" C8" C20 178.5(3) . . . . ?
O4"' C1"' C2"' C3"' -160.1(3) . . . . ?
C20' C1"' C2"' C3"' -51.4(4) . . . . ?
O4"' C1"' C2"' C7"' -44.3(3) . . . . ?
C20' C1"' C2"' C7"' 64.4(3) . . . . ?
O4"' C1"' C2"' C7" 73.2(3) . . . . ?
C20' C1"' C2"' C7" -178.1(3) . . . . ?
C6" C7" C2"' C3"' 152.3(3) . . . . ?
C8" C7" C2"' C3"' -79.1(3) . . . . ?
C2" C7" C2"' C3"' 26.7(3) . . . . ?
C6" C7" C2"' C7"' 39.5(4) . . . . ?
C8" C7" C2"' C7"' 168.1(3) . . . . ?
C2" C7" C2"' C7"' -86.1(3) . . . . ?
C6" C7" C2"' C1"' -71.8(4) . . . . ?
C8" C7" C2"' C1"' 56.8(4) . . . . ?
C2" C7" C2"' C1"' 162.6(3) . . . . ?
C7"' C2"' C3"' O1"' -110.2(4) . . . . ?
C1"' C2"' C3"' O1"' 1.4(5) . . . . ?
C7" C2"' C3"' O1"' 134.8(4) . . . . ?
C7"' C2"' C3"' C4"' 67.0(3) . . . . ?
C1"' C2"' C3"' C4"' 178.6(3) . . . . ?
C7" C2"' C3"' C4"' -48.0(3) . . . . ?
O1"' C3"' C4"' O2"' -13.0(5) . . . . ?
C2"' C3"' C4"' O2"' 169.7(3) . . . . ?
O1"' C3"' C4"' C5"' 108.2(4) . . . . ?
C2"' C3"' C4"' C5"' -69.0(3) . . . . ?
O1"' C3"' C4"' C2" -134.0(4) . . . . ?
C2"' C3"' C4"' C2" 48.7(3) . . . . ?
C3" C2" C4"' O2"' 82.1(4) . . . . ?
C1" C2" C4"' O2"' -44.1(4) . . . . ?
C7" C2" C4"' O2"' -151.0(3) . . . . ?
C3" C2" C4"' C3"' -156.7(3) . . . . ?
C1" C2" C4"' C3"' 77.1(3) . . . . ?
C7" C2" C4"' C3"' -29.8(3) . . . . ?
C3" C2" C4"' C5"' -44.2(4) . . . . ?
C1" C2" C4"' C5"' -170.4(3) . . . . ?
C7" C2" C4"' C5"' 82.7(4) . . . . ?
O2"' C4"' C5"' O3"' -11.0(5) . . . . ?
C3"' C4"' C5"' O3"' -134.5(4) . . . . ?
C2" C4"' C5"' O3"' 117.0(4) . . . . ?
O2"' C4"' C5"' C6"' 163.6(3) . . . . ?
C3"' C4"' C5"' C6"' 40.1(4) . . . . ?
C2" C4"' C5"' C6"' -68.4(4) . . . . ?
O3"' C5"' C6"' C7"' 166.0(4) . . . . ?
C4"' C5"' C6"' C7"' -8.6(5) . . . . ?
O3"' C5"' C6"' C9"' -10.2(6) . . . . ?
C4"' C5"' C6"' C9"' 175.3(3) . . . . ?
C5"' C6"' C7"' C8"' -168.8(3) . . . . ?
C9"' C6"' C7"' C8"' 7.1(6) . . . . ?
C5"' C6"' C7"' C2"' 6.8(5) . . . . ?
C9"' C6"' C7"' C2"' -177.4(3) . . . . ?
C3"' C2"' C7"' C6"' -37.0(4) . . . . ?
C1"' C2"' C7"' C6"' -164.1(3) . . . . ?
C7" C2"' C7"' C6"' 72.5(4) . . . . ?
C3"' C2"' C7"' C8"' 139.6(3) . . . . ?
C1"' C2"' C7"' C8"' 12.5(3) . . . . ?
C7" C2"' C7"' C8"' -110.9(3) . . . . ?
C6"' C7"' C8"' O4"' -161.7(4) . . . . ?
C2"' C7"' C8"' O4"' 22.2(3) . . . . ?
C6"' C7"' C8"' C19' 92.8(4) . . . . ?
C2"' C7"' C8"' C19' -83.4(3) . . . . ?
N1' C3' C4' C5' 123.5(6) . . . . ?
C10' C3' C4' C5' -115.3(6) . . . . ?
N1' C3' C4' C9' 0.8(6) . . . . ?
C10' C3' C4' C9' 122.0(5) . . . . ?
C3' C4' C5' C6' -68.9(8) . . . . ?
C9' C4' C5' C6' 50.3(6) . . . . ?
C3' C4' C5' C11' 62.3(7) . . . . ?
C9' C4' C5' C11' -178.5(4) . . . . ?
C11' C5' C6' C7' -177.2(7) . . . . ?
C4' C5' C6' C7' -49.4(9) . . . . ?
C11' C5' C6' C12' -0.8(10) . . . . ?
C4' C5' C6' C12' 127.0(7) . . . . ?
C12' C6' C7' C8' 179.5(8) . . . . ?
C5' C6' C7' C8' -4.1(10) . . . . ?
C6' C7' C8' C13' -179.8(6) . . . . ?
C6' C7' C8' C9' 53.5(8) . . . . ?
O1' C1' C9' C21' -62.2(7) . . . . ?
N1' C1' C9' C21' 117.6(5) . . . . ?
O1' C1' C9' C4' 180.0(5) . . . . ?
N1' C1' C9' C4' -0.2(5) . . . . ?
O1' C1' C9' C8' 60.2(6) . . . . ?
N1' C1' C9' C8' -120.0(5) . . . . ?
C5' C4' C9' C1' -123.1(4) . . . . ?
C3' C4' C9' C1' -0.4(6) . . . . ?
C5' C4' C9' C21' 115.5(4) . . . . ?
C3' C4' C9' C21' -121.7(5) . . . . ?
C5' C4' C9' C8' -3.4(5) . . . . ?
C3' C4' C9' C8' 119.3(5) . . . . ?
C13' C8' C9' C1' -59.8(5) . . . . ?
C7' C8' C9' C1' 69.4(5) . . . . ?
C13' C8' C9' C21' 65.6(5) . . . . ?
C7' C8' C9' C21' -165.2(4) . . . . ?
C13' C8' C9' C4' -175.3(4) . . . . ?
C7' C8' C9' C4' -46.1(5) . . . . ?
N1' C3' C10' C22' -63.8(6) . . . . ?
C4' C3' C10' C22' 179.5(5) . . . . ?
C7' C8' C13' C14' 130.2(6) . . . . ?
C9' C8' C13' C14' -104.4(6) . . . . ?
C8' C13' C14' C25' -6.8(8) . . . . ?
C8' C13' C14' C15' 164.6(5) . . . . ?
C13' C14' C15' C16' -96.6(6) . . . . ?
C25' C14' C15' C16' 75.8(6) . . . . ?
C14' C15' C16' C17' 75.8(6) . . . . ?
C15' C16' C17' O2' 87.6(5) . . . . ?
C15' C16' C17' C18' -151.0(4) . . . . ?
O2' C17' C18' O3' 76.6(4) . . . . ?
C16' C17' C18' O3' -43.3(5) . . . . ?
O2' C17' C18' C19' -164.7(3) . . . . ?
C16' C17' C18' C19' 75.4(4) . . . . ?
O3' C18' C19' C8"' -56.5(4) . . . . ?
C17' C18' C19' C8"' -178.9(3) . . . . ?
O3' C18' C19' C20' -174.6(3) . . . . ?
C17' C18' C19' C20' 63.0(4) . . . . ?
O4"' C8"' C19' C18' -171.4(3) . . . . ?
C7"' C8"' C19' C18' -63.8(4) . . . . ?
O4"' C8"' C19' C20' -43.7(3) . . . . ?
C7"' C8"' C19' C20' 63.9(3) . . . . ?
C18' C19' C20' C21' -109.4(4) . . . . ?
C8"' C19' C20' C21' 125.5(3) . . . . ?
C18' C19' C20' C1"' 136.0(3) . . . . ?
C8"' C19' C20' C1"' 10.9(3) . . . . ?
O4"' C1"' C20' C21' -94.0(3) . . . . ?
C2"' C1"' C20' C21' 158.5(3) . . . . ?
O4"' C1"' C20' C19' 25.3(3) . . . . ?
C2"' C1"' C20' C19' -82.1(3) . . . . ?
C19' C20' C21' O4' -46.3(5) . . . . ?
C1"' C20' C21' O4' 64.1(4) . . . . ?
C19' C20' C21' C9' 136.4(4) . . . . ?
C1"' C20' C21' C9' -113.2(4) . . . . ?
C1' C9' C21' O4' 175.0(4) . . . . ?
C4' C9' C21' O4' -69.7(5) . . . . ?
C8' C9' C21' O4' 51.1(5) . . . . ?
C1' C9' C21' C20' -7.7(6) . . . . ?
C4' C9' C21' C20' 107.7(4) . . . . ?
C8' C9' C21' C20' -131.6(4) . . . . ?
C3' C10' C22' C23' -66.5(10) . . . . ?
C3' C10' C22' C24' 175.2(7) . . . . ?
N1A C3A C4A C5A 99.8(5) . . . . ?
C10A C3A C4A C5A -142.9(5) . . . . ?
N1A C3A C4A C9A -20.1(5) . . . . ?
C10A C3A C4A C9A 97.2(5) . . . . ?
C3A C4A C5A C6A -78.6(7) . . . . ?
C9A C4A C5A C6A 37.2(8) . . . . ?
C3A C4A C5A C11A 52.4(9) . . . . ?
C9A C4A C5A C11A 168.2(7) . . . . ?
C11A C5A C6A C7A 179.1(7) . . . . ?
C4A C5A C6A C7A -52.7(9) . . . . ?
C11A C5A C6A C12A 2.0(11) . . . . ?
C4A C5A C6A C12A 130.2(8) . . . . ?
C5A C6A C7A C8A 6.7(11) . . . . ?
C12A C6A C7A C8A -176.3(8) . . . . ?
C6A C7A C8A C13A 174.5(7) . . . . ?
C6A C7A C8A C9A 48.3(9) . . . . ?
O1A C1A C9A C21A -71.6(5) . . . . ?
N1A C1A C9A C21A 107.5(4) . . . . ?
O1A C1A C9A C4A 168.4(4) . . . . ?
N1A C1A C9A C4A -12.5(5) . . . . ?
O1A C1A C9A C8A 49.3(6) . . . . ?
N1A C1A C9A C8A -131.5(4) . . . . ?
C3A C4A C9A C21A -103.0(5) . . . . ?
C5A C4A C9A C21A 134.8(6) . . . . ?
C3A C4A C9A C1A 19.6(5) . . . . ?
C5A C4A C9A C1A -102.7(6) . . . . ?
C3A C4A C9A C8A 138.2(5) . . . . ?
C5A C4A C9A C8A 16.0(8) . . . . ?
C7A C8A C9A C21A -178.0(5) . . . . ?
C13A C8A C9A C21A 53.9(7) . . . . ?
C7A C8A C9A C1A 57.0(6) . . . . ?
C13A C8A C9A C1A -71.1(6) . . . . ?
C7A C8A C9A C4A -57.3(7) . . . . ?
C13A C8A C9A C4A 174.6(6) . . . . ?
N1A C3A C10A C22A -163.7(5) . . . . ?
C4A C3A C10A C22A 80.3(6) . . . . ?
C7A C8A C13A C14A 129.7(6) . . . . ?
C9A C8A C13A C14A -107.4(6) . . . . ?
C8A C13A C14A C25A -0.1(8) . . . . ?
C8A C13A C14A C15A -179.8(4) . . . . ?
C13A C14A C15A C16A -120.5(6) . . . . ?
C25A C14A C15A C16A 59.8(6) . . . . ?
C14A C15A C16A C17A 93.2(6) . . . . ?
C15A C16A C17A O2A -174.8(4) . . . . ?
C15A C16A C17A C18A -50.9(6) . . . . ?
O2A C17A C18A O1C -71.1(5) . . . . ?
C16A C17A C18A O1C 167.9(4) . . . . ?
O2A C17A C18A C19A 56.8(5) . . . . ?
C16A C17A C18A C19A -64.2(5) . . . . ?
O1C C18A C19A C1C 50.4(5) . . . . ?
C17A C18A C19A C1C -78.7(4) . . . . ?
O1C C18A C19A C20A -64.8(4) . . . . ?
C17A C18A C19A C20A 166.2(3) . . . . ?
C18A C19A C20A C21A -113.0(4) . . . . ?
C1C C19A C20A C21A 124.2(4) . . . . ?
C18A C19A C20A C8C 128.2(3) . . . . ?
C1C C19A C20A C8C 5.4(4) . . . . ?
C8C C20A C21A O3A 54.8(5) . . . . ?
C19A C20A C21A O3A -56.9(5) . . . . ?
C8C C20A C21A C9A -127.2(4) . . . . ?
C19A C20A C21A C9A 121.1(4) . . . . ?
C1A C9A C21A O3A -166.6(4) . . . . ?
C4A C9A C21A O3A -50.6(5) . . . . ?
C8A C9A C21A O3A 70.6(5) . . . . ?
C1A C9A C21A C20A 15.4(5) . . . . ?
C4A C9A C21A C20A 131.4(4) . . . . ?
C8A C9A C21A C20A -107.4(4) . . . . ?
C3A C10A C22A C24A -161.4(6) . . . . ?
C3A C10A C22A C23A 79.3(6) . . . . ?
N1B C3B C4B C5B 123.3(4) . . . . ?
C10B C3B C4B C5B -114.0(4) . . . . ?
N1B C3B C4B C9B 0.2(4) . . . . ?
C10B C3B C4B C9B 122.9(4) . . . . ?
C3B C4B C5B C6B -70.6(4) . . . . ?
C9B C4B C5B C6B 49.0(4) . . . . ?
C3B C4B C5B C11B 59.7(5) . . . . ?
C9B C4B C5B C11B 179.4(4) . . . . ?
C11B C5B C6B C7B -177.1(4) . . . . ?
C4B C5B C6B C7B -49.7(5) . . . . ?
C11B C5B C6B C12B 3.6(6) . . . . ?
C4B C5B C6B C12B 131.0(4) . . . . ?
C5B C6B C7B C8B -2.9(6) . . . . ?
C12B C6B C7B C8B 176.4(4) . . . . ?
C6B C7B C8B C13B 180.0(4) . . . . ?
C6B C7B C8B C9B 53.3(5) . . . . ?
O1B C1B C9B C21B -64.0(5) . . . . ?
N1B C1B C9B C21B 114.9(4) . . . . ?
O1B C1B C9B C4B 176.9(4) . . . . ?
N1B C1B C9B C4B -4.3(4) . . . . ?
O1B C1B C9B C8B 57.2(5) . . . . ?
N1B C1B C9B C8B -124.0(3) . . . . ?
C3B C4B C9B C1B 2.3(4) . . . . ?
C5B C4B C9B C1B -120.8(3) . . . . ?
C3B C4B C9B C21B -120.1(3) . . . . ?
C5B C4B C9B C21B 116.8(3) . . . . ?
C3B C4B C9B C8B 122.2(3) . . . . ?
C5B C4B C9B C8B -0.8(4) . . . . ?
C13B C8B C9B C1B -61.4(4) . . . . ?
C7B C8B C9B C1B 67.3(4) . . . . ?
C13B C8B C9B C21B 64.1(4) . . . . ?
C7B C8B C9B C21B -167.2(3) . . . . ?
C13B C8B C9B C4B -176.6(3) . . . . ?
C7B C8B C9B C4B -47.9(4) . . . . ?
N1B C3B C10B C22B -63.8(6) . . . . ?
C4B C3B C10B C22B 178.3(5) . . . . ?
C7B C8B C13B C14B 131.9(4) . . . . ?
C9B C8B C13B C14B -103.1(4) . . . . ?
C8B C13B C14B C25B -6.4(6) . . . . ?
C8B C13B C14B C15B 168.0(3) . . . . ?
C13B C14B C15B C16B -96.5(4) . . . . ?
C25B C14B C15B C16B 78.5(4) . . . . ?
C14B C15B C16B C17B 67.8(4) . . . . ?
C15B C16B C17B O2B 84.2(3) . . . . ?
C15B C16B C17B C18B -152.0(3) . . . . ?
O2B C17B C18B O3B 80.2(4) . . . . ?
C16B C17B C18B O3B -41.3(4) . . . . ?
O2B C17B C18B C19B -160.0(3) . . . . ?
C16B C17B C18B C19B 78.6(3) . . . . ?
O3B C18B C19B C8D -51.0(4) . . . . ?
C17B C18B C19B C8D -174.5(3) . . . . ?
O3B C18B C19B C20B -168.0(3) . . . . ?
C17B C18B C19B C20B 68.5(4) . . . . ?
C18B C19B C20B C21B -113.3(3) . . . . ?
C8D C19B C20B C21B 120.6(3) . . . . ?
C18B C19B C20B C1D 131.8(3) . . . . ?
C8D C19B C20B C1D 5.7(3) . . . . ?
C1D C20B C21B O4B 60.6(4) . . . . ?
C19B C20B C21B O4B -50.9(4) . . . . ?
C1D C20B C21B C9B -115.2(3) . . . . ?
C19B C20B C21B C9B 133.2(3) . . . . ?
C1B C9B C21B O4B 178.9(3) . . . . ?
C4B C9B C21B O4B -65.2(4) . . . . ?
C8B C9B C21B O4B 55.2(4) . . . . ?
C1B C9B C21B C20B -5.2(5) . . . . ?
C4B C9B C21B C20B 110.6(3) . . . . ?
C8B C9B C21B C20B -129.0(3) . . . . ?
C3B C10B C22B C23B -60.3(12) . . . . ?
C3B C10B C22B C24B 178.5(6) . . . . ?
C18A C19A C1C O5C -160.3(3) . . . . ?
C20A C19A C1C O5C -38.7(3) . . . . ?
C18A C19A C1C C2C -51.9(4) . . . . ?
C20A C19A C1C C2C 69.7(4) . . . . ?
O5C C1C C2C C3C 154.9(3) . . . . ?
C19A C1C C2C C3C 46.3(4) . . . . ?
O5C C1C C2C C4D -80.7(3) . . . . ?
C19A C1C C2C C4D 170.7(3) . . . . ?
O5C C1C C2C C7C 32.1(4) . . . . ?
C19A C1C C2C C7C -76.4(3) . . . . ?
C1C C2C C3C O2C 83.4(4) . . . . ?
C4D C2C C3C O2C -39.5(4) . . . . ?
C7C C2C C3C O2C -161.4(3) . . . . ?
C1C C2C C3C O1C -42.7(5) . . . . ?
C4D C2C C3C O1C -165.6(3) . . . . ?
C7C C2C C3C O1C 72.5(4) . . . . ?
C1C C2C C3C C4C -153.9(3) . . . . ?
C4D C2C C3C C4C 83.2(4) . . . . ?
C7C C2C C3C C4C -38.7(4) . . . . ?
O2C C3C C4C O3C -16.9(6) . . . . ?
O1C C3C C4C O3C 101.6(5) . . . . ?
C2C C3C C4C O3C -137.4(4) . . . . ?
O2C C3C C4C C5C 170.2(3) . . . . ?
O1C C3C C4C C5C -71.3(4) . . . . ?
C2C C3C C4C C5C 49.8(5) . . . . ?
O3C C4C C5C C6C 161.6(4) . . . . ?
C3C C4C C5C C6C -26.0(5) . . . . ?
O3C C4C C5C O4C -20.4(6) . . . . ?
C3C C4C C5C O4C 152.0(4) . . . . ?
O4C C5C C6C C9C -7.1(5) . . . . ?
C4C C5C C6C C9C 170.8(4) . . . . ?
O4C C5C C6C C7C 171.9(3) . . . . ?
C4C C5C C6C C7C -10.1(5) . . . . ?
C5C C6C C7C C8C 135.8(3) . . . . ?
C9C C6C C7C C8C -45.2(4) . . . . ?
C5C C6C C7C C2C 20.2(5) . . . . ?
C9C C6C C7C C2C -160.8(3) . . . . ?
C5C C6C C7C C2D -99.5(4) . . . . ?
C9C C6C C7C C2D 79.6(4) . . . . ?
C3C C2C C7C C6C 6.1(4) . . . . ?
C1C C2C C7C C6C 127.4(3) . . . . ?
C4D C2C C7C C6C -118.2(3) . . . . ?
C3C C2C C7C C8C -117.7(3) . . . . ?
C1C C2C C7C C8C 3.6(3) . . . . ?
C4D C2C C7C C8C 117.9(3) . . . . ?
C3C C2C C7C C2D 131.6(3) . . . . ?
C1C C2C C7C C2D -107.1(3) . . . . ?
C4D C2C C7C C2D 7.2(3) . . . . ?
C21A C20A C8C O5C -89.0(4) . . . . ?
C19A C20A C8C O5C 30.0(3) . . . . ?
C21A C20A C8C C7C 162.1(3) . . . . ?
C19A C20A C8C C7C -78.9(3) . . . . ?
C6C C7C C8C O5C -164.9(3) . . . . ?
C2C C7C C8C O5C -39.2(3) . . . . ?
C2D C7C C8C O5C 67.2(3) . . . . ?
C6C C7C C8C C20A -54.0(4) . . . . ?
C2C C7C C8C C20A 71.7(3) . . . . ?
C2D C7C C8C C20A 178.1(3) . . . . ?
C21B C20B C1D O4D -91.5(3) . . . . ?
C19B C20B C1D O4D 30.1(3) . . . . ?
C21B C20B C1D C2D 160.7(3) . . . . ?
C19B C20B C1D C2D -77.7(3) . . . . ?
O4D C1D C2D C3D -155.2(3) . . . . ?
C20B C1D C2D C3D -46.6(4) . . . . ?
O4D C1D C2D C7D -40.2(3) . . . . ?
C20B C1D C2D C7D 68.3(3) . . . . ?
O4D C1D C2D C7C 77.7(3) . . . . ?
C20B C1D C2D C7C -173.7(3) . . . . ?
C6C C7C C2D C3D 149.9(3) . . . . ?
C8C C7C C2D C3D -81.7(3) . . . . ?
C2C C7C C2D C3D 22.3(3) . . . . ?
C6C C7C C2D C7D 38.3(4) . . . . ?
C8C C7C C2D C7D 166.6(3) . . . . ?
C2C C7C C2D C7D -89.3(3) . . . . ?
C6C C7C C2D C1D -73.8(4) . . . . ?
C8C C7C C2D C1D 54.5(4) . . . . ?
C2C C7C C2D C1D 158.6(3) . . . . ?
C7D C2D C3D O1D -106.5(4) . . . . ?
C1D C2D C3D O1D 5.7(6) . . . . ?
C7C C2D C3D O1D 138.4(4) . . . . ?
C7D C2D C3D C4D 70.1(3) . . . . ?
C1D C2D C3D C4D -177.7(3) . . . . ?
C7C C2D C3D C4D -45.0(3) . . . . ?
O1D C3D C4D O2D -12.8(5) . . . . ?
C2D C3D C4D O2D 170.4(3) . . . . ?
O1D C3D C4D C5D 108.4(4) . . . . ?
C2D C3D C4D C5D -68.4(3) . . . . ?
O1D C3D C4D C2C -134.6(4) . . . . ?
C2D C3D C4D C2C 48.7(3) . . . . ?
C3C C2C C4D O2D 82.2(4) . . . . ?
C1C C2C C4D O2D -42.5(4) . . . . ?
C7C C2C C4D O2D -151.8(3) . . . . ?
C3C C2C C4D C3D -159.4(3) . . . . ?
C1C C2C C4D C3D 75.9(3) . . . . ?
C7C C2C C4D C3D -33.4(3) . . . . ?
C3C C2C C4D C5D -47.7(4) . . . . ?
C1C C2C C4D C5D -172.5(3) . . . . ?
C7C C2C C4D C5D 78.2(3) . . . . ?
O2D C4D C5D O3D -19.2(5) . . . . ?
C3D C4D C5D O3D -139.8(4) . . . . ?
C2C C4D C5D O3D 112.5(4) . . . . ?
O2D C4D C5D C6D 157.5(3) . . . . ?
C3D C4D C5D C6D 36.9(4) . . . . ?
C2C C4D C5D C6D -70.8(4) . . . . ?
O3D C5D C6D C7D 170.0(4) . . . . ?
C4D C5D C6D C7D -6.6(5) . . . . ?
O3D C5D C6D C9D -6.2(6) . . . . ?
C4D C5D C6D C9D 177.2(3) . . . . ?
C5D C6D C7D C2D 8.9(5) . . . . ?
C9D C6D C7D C2D -175.3(3) . . . . ?
C5D C6D C7D C8D -166.5(3) . . . . ?
C9D C6D C7D C8D 9.3(6) . . . . ?
C3D C2D C7D C6D -41.6(4) . . . . ?
C1D C2D C7D C6D -169.1(3) . . . . ?
C7C C2D C7D C6D 68.5(4) . . . . ?
C3D C2D C7D C8D 134.9(3) . . . . ?
C1D C2D C7D C8D 7.4(3) . . . . ?
C7C C2D C7D C8D -115.0(3) . . . . ?
C6D C7D C8D O4D -157.2(4) . . . . ?
C2D C7D C8D O4D 26.7(3) . . . . ?
C6D C7D C8D C19B 97.6(4) . . . . ?
C2D C7D C8D C19B -78.5(3) . . . . ?
C18B C19B C8D O4D -162.6(3) . . . . ?
C20B C19B C8D O4D -39.1(3) . . . . ?
C18B C19B C8D C7D -56.4(4) . . . . ?
C20B C19B C8D C7D 67.2(3) . . . . ?
O1 C1 N1 C3 179.9(3) . . . . ?
C9 C1 N1 C3 0.1(4) . . . . ?
C10 C3 N1 C1 -123.4(3) . . . . ?
C4 C3 N1 C1 -1.0(4) . . . . ?
O1' C1' N1' C3' -179.4(5) . . . . ?
C9' C1' N1' C3' 0.8(7) . . . . ?
C10' C3' N1' C1' -123.6(6) . . . . ?
C4' C3' N1' C1' -1.0(8) . . . . ?
O1A C1A N1A C3A 178.5(4) . . . . ?
C9A C1A N1A C3A -0.6(6) . . . . ?
C10A C3A N1A C1A -108.7(5) . . . . ?
C4A C3A N1A C1A 13.8(6) . . . . ?
O1B C1B N1B C3B -176.3(4) . . . . ?
C9B C1B N1B C3B 4.9(5) . . . . ?
C10B C3B N1B C1B -127.0(4) . . . . ?
C4B C3B N1B C1B -3.2(5) . . . . ?
O2" C3" O1" C18 -80.8(4) . . . . ?
C2" C3" O1" C18 43.3(4) . . . . ?
C4" C3" O1" C18 162.3(3) . . . . ?
C19 C18 O1" C3" -49.4(4) . . . . ?
C17 C18 O1" C3" 80.5(4) . . . . ?
C20 C8" O5" C1" -51.2(3) . . . . ?
C7" C8" O5" C1" 60.8(3) . . . . ?
C19 C1" O5" C8" 57.0(3) . . . . ?
C2" C1" O5" C8" -57.3(3) . . . . ?
C2"' C1"' O4"' C8"' 59.5(3) . . . . ?
C20' C1"' O4"' C8"' -53.6(3) . . . . ?
C7"' C8"' O4"' C1"' -50.1(3) . . . . ?
C19' C8"' O4"' C1"' 61.1(3) . . . . ?
O2C C3C O1C C18A -78.8(4) . . . . ?
C2C C3C O1C C18A 45.0(4) . . . . ?
C4C C3C O1C C18A 163.2(3) . . . . ?
C19A C18A O1C C3C -47.5(5) . . . . ?
C17A C18A O1C C3C 83.0(4) . . . . ?
C20A C8C O5C C1C -54.1(3) . . . . ?
C7C C8C O5C C1C 60.4(3) . . . . ?
C19A C1C O5C C8C 57.4(3) . . . . ?
C2C C1C O5C C8C -57.4(3) . . . . ?
C2D C1D O4D C8D 58.1(3) . . . . ?
C20B C1D O4D C8D -56.1(3) . . . . ?
C7D C8D O4D C1D -52.1(3) . . . . ?
C19B C8D O4D C1D 59.5(3) . . . . ?

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
O2D H2D O2C 0.84 2.36 2.836(4) 116.7 .
O2D H2D O1' 0.84 2.15 2.899(4) 148.9 4_566
O4C H4C O5W 0.84 1.90 2.688(6) 156.8 1_556
O2C H2C O2A 0.84 1.91 2.705(5) 157.4 .
O3B H3B1 O1W 0.84 1.95 2.749(4) 157.5 4_566
O2B H2B O2W 0.84 1.91 2.751(5) 174.3 1_556
O3' H4'1 O2B 0.84 1.79 2.623(4) 169.4 2_673
O2' H3'1 O2A 0.84 1.92 2.759(5) 179.0 3_653
O2"' H2"' O3C 0.84 2.44 3.009(5) 125.3 3_653
O4" H4" O4B 0.84 2.33 2.757(3) 111.7 1_554
O2" H2" O3"' 0.84 2.17 2.997(4) 167.2 .
N1' H1' O3D 0.88 2.01 2.871(5) 164.8 3_653
N1 H1 O3B 0.88 2.15 3.024(4) 173.3 1_554
C8D H8D O1 1.00 2.26 3.240(4) 164.8 1_556
C20B H20B O1D 1.00 2.28 3.060(4) 133.5 .
C20B H20B O1B 1.00 2.48 3.182(4) 126.4 .
C19B H19B O4" 1.00 2.57 3.344(4) 134.3 1_556
C17B H17B O1B 1.00 2.44 3.313(5) 145.0 .
C20A H20A O1A 1.00 2.38 3.150(6) 133.4 .
C17A H17A O3"' 1.00 2.60 3.587(6) 169.7 4_566
C20' H20' O1' 1.00 2.46 3.174(4) 127.7 .
C20' H20' O1"' 1.00 2.34 3.078(4) 129.3 .
C17' H17' O1' 1.00 2.55 3.504(6) 159.9 .
C1" H1" O2 1.00 2.52 3.014(5) 110.1 .
O2 H2 O2" 0.84 1.88 2.692(5) 162.9 .
C20 H20 O1 1.00 2.28 2.980(4) 125.9 .
C18 H18 O1 1.00 2.44 3.193(5) 131.5 .
O2D H2D O2C 0.84 2.36 2.836(4) 116.7 .
O2D H2D O1' 0.84 2.15 2.899(4) 148.9 4_566
O4C H4C O5W 0.84 1.90 2.688(6) 156.8 1_556
O2C H2C O2A 0.84 1.91 2.705(5) 157.4 .
O3B H3B1 O1W 0.84 1.95 2.749(4) 157.5 4_566
O2B H2B O2W 0.84 1.91 2.751(5) 174.3 1_556
O3' H4'1 O2B 0.84 1.79 2.623(4) 169.4 2_673
O2' H3'1 O2A 0.84 1.92 2.759(5) 179.0 3_653
O2"' H2"' O3C 0.84 2.44 3.009(5) 125.3 3_653
O4" H4" O4B 0.84 2.33 2.757(3) 111.7 1_554
O2" H2" O3"' 0.84 2.17 2.997(4) 167.2 .
N1' H1' O3D 0.88 2.01 2.871(5) 164.8 3_653
N1 H1 O3B 0.88 2.15 3.024(4) 173.3 1_554
C8D H8D O1 1.00 2.26 3.240(4) 164.8 1_556
C20B H20B O1D 1.00 2.28 3.060(4) 133.5 .
C20B H20B O1B 1.00 2.48 3.182(4) 126.4 .
C19B H19B O4" 1.00 2.57 3.344(4) 134.3 1_556
C17B H17B O1B 1.00 2.44 3.313(5) 145.0 .
C20A H20A O1A 1.00 2.38 3.150(6) 133.4 .
C17A H17A O3"' 1.00 2.60 3.587(6) 169.7 4_566
C20' H20' O1' 1.00 2.46 3.174(4) 127.7 .
C20' H20' O1"' 1.00 2.34 3.078(4) 129.3 .
C17' H17' O1' 1.00 2.55 3.504(6) 159.9 .
C1" H1" O2 1.00 2.52 3.014(5) 110.1 .
O2 H2 O2" 0.84 1.88 2.692(5) 162.9 .
C20 H20 O1 1.00 2.28 2.980(4) 125.9 .
C18 H18 O1 1.00 2.44 3.193(5) 131.5 .
C18 H18 O1 1.00 2.44 3.193(5) 131.5 .
C20 H20 O1 1.00 2.28 2.980(4) 125.9 .
O2 H2 O2" 0.84 1.88 2.692(5) 162.9 .
C1" H1" O2 1.00 2.52 3.014(5) 110.1 .
C17' H17' O1' 1.00 2.55 3.504(6) 159.9 .
C20' H20' O1"' 1.00 2.34 3.078(4) 129.3 .
C20' H20' O1' 1.00 2.46 3.174(4) 127.7 .
C17A H17A O3"' 1.00 2.60 3.587(6) 169.7 4_566
C20A H20A O1A 1.00 2.38 3.150(6) 133.4 .
C17B H17B O1B 1.00 2.44 3.313(5) 145.0 .
C19B H19B O4" 1.00 2.57 3.344(4) 134.3 1_556
C20B H20B O1B 1.00 2.48 3.182(4) 126.4 .
C20B H20B O1D 1.00 2.28 3.060(4) 133.5 .
C8D H8D O1 1.00 2.26 3.240(4) 164.8 1_556
N1 H1 O3B 0.88 2.15 3.024(4) 173.3 1_554
N1' H1' O3D 0.88 2.01 2.871(5) 164.8 3_653
O2" H2" O3"' 0.84 2.17 2.997(4) 167.2 .
O4" H4" O4B 0.84 2.33 2.757(3) 111.7 1_554
O2"' H2"' O3C 0.84 2.44 3.009(5) 125.3 3_653
O2' H3'1 O2A 0.84 1.92 2.759(5) 179.0 3_653
O3' H4'1 O2B 0.84 1.79 2.623(4) 169.4 2_673
O2B H2B O2W 0.84 1.91 2.751(5) 174.3 1_556
O3B H3B1 O1W 0.84 1.95 2.749(4) 157.5 4_566
O2C H2C O2A 0.84 1.91 2.705(5) 157.4 .
O4C H4C O5W 0.84 1.90 2.688(6) 156.8 1_556
O2D H2D O1' 0.84 2.15 2.899(4) 148.9 4_566
O2D H2D O2C 0.84 2.36 2.836(4) 116.7 .

_refine_diff_density_max         0.980
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.138

