# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_rhf_19_hrdina
_database_code_depnum_ccdc_archive 'CCDC 2411472'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C36 H54 O30),2(C11 H15 N3 O2),27(O)'
_chemical_formula_sum            'C83 H123 N3 O75.50'
_chemical_formula_weight         2370.84
_chemical_compound_source        'synthesized by the authors'

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                   16.1358(6)
_cell_length_b                   14.0944(6)
_cell_length_c                   24.2566(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.205(2)
_cell_angle_gamma                90
_cell_volume                     5515.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9157
_cell_measurement_theta_min      3.3221
_cell_measurement_theta_max      72.0733

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             2492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.211
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81270
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.258
_diffrn_reflns_theta_max         72.266
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             21607
_reflns_number_gt                20991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.992

_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 Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1280P)²+3.2355P] 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 9474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_chemical_absolute_configuration syn


_refine_ls_number_reflns         21607
_refine_ls_number_parameters     1487
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.056
_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
O4D O 0.6347(2) 0.8213(3) 0.43271(13) 0.0326(7) Uani 1 1 d . . . . .
C4D C 0.6589(3) 0.7302(4) 0.4534(2) 0.0340(10) Uani 1 1 d . . . . .
H4D H 0.665972 0.732332 0.494472 0.041 Uiso 1 1 calc R U . . .
O5D O 0.7567(2) 0.6021(3) 0.43498(18) 0.0430(9) Uani 1 1 d . . . . .
C5D C 0.7410(3) 0.7014(4) 0.4265(2) 0.0392(11) Uani 1 1 d . . . . .
H5D H 0.736355 0.713968 0.385989 0.047 Uiso 1 1 calc R U . . .
C4I C 0.1868(3) 0.9093(4) 0.3945(2) 0.0355(10) Uani 1 1 d . . . . .
H4I H 0.170137 0.933355 0.431406 0.043 Uiso 1 1 calc R U . . .
C5I C 0.1143(3) 0.9196(5) 0.3527(3) 0.0495(14) Uani 1 1 d . . . . .
H5I H 0.129981 0.886814 0.317858 0.059 Uiso 1 1 d R U . A .
O6I O 0.0061(6) 0.9129(12) 0.4191(7) 0.126(6) Uani 0.67(2) 1 d . U P A 1
C6I C 0.0341(7) 0.8691(12) 0.3668(7) 0.062(3) Uani 0.67(2) 1 d . U P A 1
H6IA H -0.008190 0.877956 0.337095 0.074 Uiso 0.67(2) 1 calc R U P A 1
H6IB H 0.043919 0.800248 0.371901 0.074 Uiso 0.67(2) 1 calc R U P A 1
O62I O -0.0363(13) 0.898(2) 0.3441(10) 0.102(9) Uani 0.33(2) 1 d . U P A 2
C62I C 0.0330(14) 0.8993(16) 0.3869(9) 0.042(5) Uani 0.33(2) 1 d . U P A 2
H62I H 0.037088 0.837571 0.406139 0.051 Uiso 0.33(2) 1 calc R U P A 2
H63I H 0.023969 0.949945 0.414397 0.051 Uiso 0.33(2) 1 calc R U P A 2
C1J C 0.1990(3) 0.7641(4) 0.4487(2) 0.0373(10) Uani 1 1 d . . . . .
H1J H 0.185400 0.811645 0.477763 0.045 Uiso 1 1 calc R U . . .
O2J O 0.3452(3) 0.7843(3) 0.46987(17) 0.0444(9) Uani 1 1 d . . . . .
H2JO H 0.339477 0.846153 0.451425 0.053 Uiso 1 1 d R U . . .
O3J O 0.3767(2) 0.5969(2) 0.43612(14) 0.0344(7) Uani 1 1 d . . . . .
H3JO H 0.383710 0.546372 0.417840 0.041 Uiso 1 1 d R U . . .
O4J O 0.25023(19) 0.5121(2) 0.37123(12) 0.0287(6) Uani 1 1 d . . . . .
O5J O 0.1344(2) 0.6955(3) 0.44511(17) 0.0421(8) Uani 1 1 d . . . . .
C2J C 0.2809(3) 0.7163(4) 0.4640(2) 0.0355(10) Uani 1 1 d . . . . .
H2J H 0.274530 0.683324 0.500199 0.043 Uiso 1 1 calc R U . . .
O6D O 0.8211(4) 0.7392(5) 0.5081(3) 0.093(2) Uani 1 1 d . . . . .
C6D C 0.8159(4) 0.7548(5) 0.4499(3) 0.0550(16) Uani 1 1 d . . . . .
H61D H 0.866992 0.731863 0.432418 0.066 Uiso 1 1 calc R U . . .
H62D H 0.810033 0.823452 0.442185 0.066 Uiso 1 1 calc R U . . .
O3D O 0.5190(2) 0.6918(3) 0.46844(15) 0.0398(8) Uani 1 1 d . . . . .
H3DO H 0.471758 0.663782 0.459053 0.048 Uiso 1 1 d R U . . .
O2D O 0.5477(2) 0.5024(3) 0.42541(14) 0.0366(7) Uani 1 1 d . . . . .
H2DO H 0.493026 0.477144 0.427812 0.044 Uiso 1 1 d R U . . .
O2E O 0.4948(2) 0.9015(3) 0.48056(13) 0.0359(7) Uani 1 1 d . . . . .
H2EO H 0.495238 0.834849 0.473077 0.043 Uiso 1 1 d R U . . .
O3E O 0.4747(2) 1.0410(3) 0.39531(16) 0.0360(7) Uani 1 1 d . . . . .
H3EO H 0.479668 1.069842 0.363727 0.043 Uiso 1 1 d R U . . .
O4E O 0.6097(2) 1.0593(2) 0.32482(13) 0.0278(6) Uani 1 1 d . . . . .
C2E C 0.5618(3) 0.9578(4) 0.46083(18) 0.0313(9) Uani 1 1 d . . . . .
H2E H 0.566547 1.016186 0.484079 0.038 Uiso 1 1 calc R U . . .
C3G C 0.2953(2) 0.8233(3) 0.05181(18) 0.0246(8) Uani 1 1 d . . . . .
H3G H 0.313522 0.797528 0.088518 0.029 Uiso 1 1 calc R U . . .
C4G C 0.2091(3) 0.8654(3) 0.05698(18) 0.0271(8) Uani 1 1 d . . . . .
H4G H 0.193648 0.902845 0.023294 0.033 Uiso 1 1 calc R U . . .
C5G C 0.1458(3) 0.7870(4) 0.0667(2) 0.0321(9) Uani 1 1 d . . . . .
H5G H 0.157669 0.757739 0.103564 0.039 Uiso 1 1 calc R U . . .
C6G C 0.0569(3) 0.8211(4) 0.0650(3) 0.0417(12) Uani 1 1 d . . . . .
H61G H 0.052250 0.879292 0.087573 0.050 Uiso 1 1 calc R U . . .
H62G H 0.040644 0.837274 0.026549 0.050 Uiso 1 1 calc R U . . .
C3E C 0.5488(3) 0.9876(3) 0.40117(18) 0.0278(8) Uani 1 1 d . . . . .
H3E H 0.543677 0.929359 0.377842 0.033 Uiso 1 1 calc R U . . .
C4E C 0.6234(3) 1.0443(3) 0.38256(18) 0.0289(9) Uani 1 1 d . . . . .
H4E H 0.626250 1.106476 0.402389 0.035 Uiso 1 1 calc R U . . .
O5E O 0.7096(2) 0.9601(3) 0.44945(14) 0.0375(8) Uani 1 1 d . . . . .
C5E C 0.7033(3) 0.9879(4) 0.39277(19) 0.0339(10) Uani 1 1 d . . . . .
H5E H 0.700465 0.929068 0.369752 0.041 Uiso 1 1 calc R U . . .
C3L C 0.3353(2) 0.5041(3) 0.10978(17) 0.0259(8) Uani 1 1 d . . . . .
H3L H 0.341331 0.540359 0.145062 0.031 Uiso 1 1 calc R U . . .
C4L C 0.2522(2) 0.5293(3) 0.08249(17) 0.0233(8) Uani 1 1 d . . . . .
H4L H 0.246819 0.497932 0.045621 0.028 Uiso 1 1 calc R U . . .
C5L C 0.1825(2) 0.4977(3) 0.11922(17) 0.0245(8) Uani 1 1 d . . . . .
H5L H 0.184201 0.535040 0.154280 0.029 Uiso 1 1 calc R U . . .
C6L C 0.0974(3) 0.5081(3) 0.09124(19) 0.0296(9) Uani 1 1 d . . . . .
H61L H 0.087124 0.575766 0.082478 0.036 Uiso 1 1 calc R U . . .
H62L H 0.096219 0.472071 0.056207 0.036 Uiso 1 1 calc R U . . .
O6E O 0.8038(5) 1.1033(7) 0.4187(4) 0.060(2) Uani 0.673(14) 1 d . U P B 1
O62E O 0.7823(11) 1.1432(14) 0.4021(9) 0.060(2) Uani 0.327(14) 1 d . U P B 2
C6E C 0.7831(3) 1.0392(5) 0.3801(3) 0.0504(14) Uani 1 1 d . . . . .
H61E H 0.829291 0.992904 0.380674 0.060 Uiso 1 1 d R U . B .
H62E H 0.778692 1.066070 0.342437 0.060 Uiso 1 1 d R U . . .
C1F C 0.6177(3) 1.1523(3) 0.30356(19) 0.0292(9) Uani 1 1 d . . . . .
H1F H 0.617297 1.198644 0.334791 0.035 Uiso 1 1 calc R U . . .
C3H C 0.2630(3) 1.0602(3) 0.18715(19) 0.0278(9) Uani 1 1 d . . . . .
H3H H 0.287558 0.995315 0.190600 0.033 Uiso 1 1 calc R U . . .
C4H C 0.1813(3) 1.0619(3) 0.21673(19) 0.0282(9) Uani 1 1 d . . . . .
H4H H 0.162654 1.128988 0.221517 0.034 Uiso 1 1 calc R U . . .
C3I C 0.2630(3) 0.9627(4) 0.37510(19) 0.0313(9) Uani 1 1 d . . . . .
H3I H 0.285224 0.929580 0.342073 0.038 Uiso 1 1 calc R U . . .
C5H C 0.1142(3) 1.0057(4) 0.1849(2) 0.0350(10) Uani 1 1 d . . . . .
H5H H 0.126652 0.936297 0.187663 0.042 Uiso 1 1 calc R U . . .
C6H C 0.0276(3) 1.0247(6) 0.2065(3) 0.0539(16) Uani 1 1 d . . . . .
H61H H 0.025481 1.004017 0.245439 0.065 Uiso 1 1 calc R U . . .
H62H H 0.016864 1.093874 0.205451 0.065 Uiso 1 1 calc R U . . .
O2F O 0.4700(2) 1.1597(3) 0.29633(15) 0.0349(7) Uani 1 1 d . . . . .
H2FO H 0.444235 1.210421 0.291039 0.042 Uiso 1 1 d R U . . .
O3F O 0.4798(2) 1.1261(3) 0.17899(14) 0.0372(8) Uani 1 1 d . . . . .
H3FO H 0.498946 1.129498 0.147130 0.056 Uiso 1 1 calc R U . . .
C2F C 0.5442(3) 1.1717(3) 0.26556(19) 0.0282(9) Uani 1 1 d . . . . .
H2F H 0.547149 1.238341 0.251540 0.034 Uiso 1 1 calc R U . . .
C3F C 0.5447(3) 1.1032(3) 0.21733(18) 0.0288(9) Uani 1 1 d . . . . .
H3F H 0.535538 1.037271 0.231214 0.035 Uiso 1 1 d R U . . .
C4F C 0.6286(3) 1.1072(3) 0.18889(18) 0.0253(8) Uani 1 1 d . . . . .
H4F H 0.634051 1.167901 0.167924 0.030 Uiso 1 1 calc R U . . .
O5F O 0.69308(19) 1.1620(2) 0.27502(14) 0.0290(6) Uani 1 1 d . . . . .
O6F O 0.7938(3) 1.2090(3) 0.1899(2) 0.0526(10) Uani 1 1 d . . . . .
C5F C 0.7005(3) 1.0959(3) 0.23025(19) 0.0287(9) Uani 1 1 d . . . . .
H5F H 0.699512 1.029962 0.245469 0.034 Uiso 1 1 calc R U . . .
C6F C 0.7849(3) 1.1138(4) 0.2055(2) 0.0353(10) Uani 1 1 d . . . . .
H61F H 0.828936 1.097142 0.232917 0.042 Uiso 1 1 calc R U . . .
H62F H 0.791631 1.072531 0.172887 0.042 Uiso 1 1 calc R U . . .
C4J C 0.2301(3) 0.5715(4) 0.41651(19) 0.0306(9) Uani 1 1 d . . . . .
H4J H 0.226784 0.533368 0.451149 0.037 Uiso 1 1 calc R U . . .
C5J C 0.1479(3) 0.6226(4) 0.4047(3) 0.0414(12) Uani 1 1 d . . . . .
H5J H 0.146485 0.649698 0.366599 0.050 Uiso 1 1 calc R U . C 1
O6J O 0.0626(7) 0.5149(8) 0.4509(6) 0.093(4) Uani 0.634(17) 1 d . . P D 1
C6J C 0.0745(8) 0.5518(10) 0.4126(7) 0.052(3) Uani 0.634(17) 1 d . U P D 1
H61J H 0.023247 0.587168 0.402947 0.063 Uiso 0.634(17) 1 calc R U P D 1
H62J H 0.080438 0.502170 0.384053 0.063 Uiso 0.634(17) 1 calc R U P D 1
O62J O -0.0015(8) 0.5903(11) 0.3970(7) 0.068(5) Uani 0.366(17) 1 d . . P D 2
C62J C 0.0690(15) 0.5702(19) 0.3916(12) 0.052(3) Uani 0.366(17) 1 d . U P D 2
H63J H 0.072984 0.554268 0.352012 0.063 Uiso 0.366(17) 1 calc R U P D 2
H64J H 0.075331 0.509276 0.411515 0.063 Uiso 0.366(17) 1 calc R U P D 2
C1K C 0.2404(3) 0.4124(3) 0.37497(18) 0.0286(9) Uani 1 1 d . . . . .
H1K H 0.229617 0.394067 0.413995 0.034 Uiso 1 1 calc R U . . .
O2K O 0.3868(2) 0.4022(2) 0.39153(13) 0.0309(7) Uani 1 1 d . . . . .
H2KO H 0.417844 0.352379 0.403774 0.037 Uiso 1 1 d R U . . .
O3K O 0.40686(18) 0.3470(2) 0.27558(13) 0.0291(6) Uani 1 1 d . . . . .
H3KO H 0.438265 0.375759 0.291466 0.08(3) Uiso 1 1 d R . . . .
O4K O 0.27702(18) 0.4224(2) 0.20911(11) 0.0228(6) Uani 1 1 d . . . . .
O5K O 0.17461(18) 0.3811(2) 0.34043(12) 0.0293(6) Uani 1 1 d . . . . .
O6K O 0.0960(2) 0.2857(3) 0.24508(15) 0.0359(7) Uani 1 1 d . . . . .
C1L C 0.2659(2) 0.3732(3) 0.15886(16) 0.0242(8) Uani 1 1 d . . . . .
H1L H 0.266446 0.303329 0.166171 0.029 Uiso 1 1 calc R U . . .
O2L O 0.41551(19) 0.3720(3) 0.14824(13) 0.0338(7) Uani 1 1 d . . . . .
H2LO H 0.413098 0.380776 0.183046 0.041 Uiso 1 1 d R U . . .
O3L O 0.40213(18) 0.5283(3) 0.07520(12) 0.0288(6) Uani 1 1 d . . . . .
H3LO H 0.393799 0.582826 0.056650 0.035 Uiso 1 1 d R U . . .
O4L O 0.25194(18) 0.6302(2) 0.07615(12) 0.0251(6) Uani 1 1 d . . . . .
O5L O 0.19082(17) 0.3980(2) 0.13147(12) 0.0243(6) Uani 1 1 d . . . . .
O6L O 0.0339(2) 0.4740(3) 0.12593(17) 0.0416(8) Uani 1 1 d . . . . .
C2L C 0.3395(2) 0.3989(3) 0.12268(17) 0.0262(8) Uani 1 1 d . . . . .
H2L H 0.333445 0.363212 0.087192 0.031 Uiso 1 1 calc R U . . .
C2K C 0.3213(3) 0.3681(3) 0.35668(17) 0.0266(8) Uani 1 1 d . . . . .
H2K H 0.317754 0.297469 0.359776 0.032 Uiso 1 1 calc R U . . .
C3K C 0.3368(2) 0.3955(3) 0.29721(16) 0.0229(8) Uani 1 1 d . . . . .
H3K H 0.347584 0.465262 0.295711 0.028 Uiso 1 1 calc R U . . .
C4K C 0.2620(3) 0.3733(3) 0.25993(16) 0.0241(8) Uani 1 1 d . . . . .
H4K H 0.256904 0.303435 0.253509 0.029 Uiso 1 1 calc R U . . .
C5K C 0.1824(2) 0.4132(3) 0.28448(17) 0.0246(8) Uani 1 1 d . . . . .
H5K H 0.186583 0.483973 0.284822 0.030 Uiso 1 1 calc R U . . .
C6K C 0.1034(3) 0.3860(3) 0.25381(19) 0.0295(9) Uani 1 1 d . . . . .
H61K H 0.055358 0.408229 0.274998 0.035 Uiso 1 1 calc R U . . .
H62K H 0.101692 0.418551 0.217649 0.035 Uiso 1 1 calc R U . . .
C1B C 0.6901(3) 0.6817(3) 0.03992(17) 0.0247(8) Uani 1 1 d . . . . .
H1B H 0.696482 0.707377 0.001807 0.030 Uiso 1 1 calc R U . . .
O2B O 0.54745(19) 0.6379(2) 0.01874(13) 0.0290(6) Uani 1 1 d . . . . .
H2BO H 0.494407 0.658124 0.023525 0.31(15) Uiso 1 1 d R . . . .
O3B O 0.56367(18) 0.4831(2) 0.09915(14) 0.0287(6) Uani 1 1 d . . . . .
H3BO H 0.509134 0.492542 0.095017 0.034 Uiso 1 1 d R U . . .
O4B O 0.68613(18) 0.5202(2) 0.17947(13) 0.0266(6) Uani 1 1 d . . . . .
O5B O 0.76651(17) 0.6454(2) 0.05975(12) 0.0260(6) Uani 1 1 d . . . . .
O6B O 0.8763(2) 0.5084(3) 0.09350(18) 0.0443(9) Uani 1 1 d . . . . .
C2B C 0.6256(2) 0.6025(3) 0.03939(18) 0.0245(8) Uani 1 1 d . . . . .
H2B H 0.644635 0.550169 0.014884 0.029 Uiso 1 1 calc R U . . .
C3B C 0.6161(2) 0.5642(3) 0.09743(17) 0.0227(8) Uani 1 1 d . . . . .
H3B H 0.592039 0.615156 0.120938 0.027 Uiso 1 1 calc R U . . .
C4B C 0.6997(2) 0.5348(3) 0.12222(17) 0.0226(8) Uani 1 1 d . . . . .
H4B H 0.719106 0.474727 0.104769 0.027 Uiso 1 1 calc R U . . .
C5B C 0.7645(2) 0.6129(3) 0.11565(18) 0.0255(8) Uani 1 1 d . . . . .
H5B H 0.750095 0.667446 0.140014 0.031 Uiso 1 1 calc R U . . .
C6B C 0.8515(3) 0.5805(4) 0.1299(2) 0.0370(11) Uani 1 1 d . . . . .
H61B H 0.890077 0.634892 0.127581 0.044 Uiso 1 1 calc R U . . .
H62B H 0.853718 0.556275 0.168251 0.044 Uiso 1 1 calc R U . . .
C1D C 0.6931(3) 0.5410(4) 0.4151(2) 0.0366(10) Uani 1 1 d . . . . .
H1D H 0.709880 0.473426 0.421143 0.044 Uiso 1 1 calc R U . . .
C1G C 0.2298(3) 0.6694(3) 0.02455(17) 0.0258(8) Uani 1 1 d . . . . .
H1G H 0.228749 0.618042 -0.003895 0.031 Uiso 1 1 calc R U . . .
C1I C 0.1700(3) 1.0653(4) 0.3177(2) 0.0339(10) Uani 1 1 d . . . . .
H1I H 0.155063 1.132426 0.308663 0.041 Uiso 1 1 calc R U . . .
O2I O 0.3106(2) 1.1133(3) 0.33794(17) 0.0419(8) Uani 1 1 d . . . . .
H2IO H 0.312560 1.107889 0.300482 0.050 Uiso 1 1 d R U . . .
O3I O 0.3235(2) 0.9584(3) 0.41847(15) 0.0376(7) Uani 1 1 d . . . . .
H3IO H 0.368236 0.981685 0.407639 0.045 Uiso 1 1 calc R U . . .
O4I O 0.2087(2) 0.8111(3) 0.39824(14) 0.0339(7) Uani 1 1 d . . . . .
O5I O 0.1001(2) 1.0187(3) 0.34018(18) 0.0473(10) Uani 1 1 d . . . . .
C2I C 0.2417(3) 1.0644(4) 0.3594(2) 0.0347(10) Uani 1 1 d . . . . .
H2I H 0.223766 1.098369 0.393285 0.042 Uiso 1 1 calc R U . . .
O2C O 0.5773(2) 0.3731(2) 0.20349(14) 0.0327(7) Uani 1 1 d . . . . .
H2CO H 0.568499 0.406896 0.177047 0.039 Uiso 1 1 d R U . . .
O3C O 0.5607(2) 0.4174(3) 0.31675(14) 0.0335(7) Uani 1 1 d . . . . .
H3CO H 0.558333 0.446604 0.348690 0.040 Uiso 1 1 d R U . . .
O4C O 0.6768(2) 0.5567(3) 0.35845(14) 0.0335(7) Uani 1 1 d . . . . .
O5C O 0.78584(19) 0.4576(3) 0.23999(14) 0.0353(7) Uani 1 1 d . . . . .
O6C O 0.8844(3) 0.4580(7) 0.3352(3) 0.093(2) Uani 1 1 d . . . . .
C2C C 0.6463(3) 0.3950(3) 0.23839(19) 0.0281(8) Uani 1 1 d . . . . .
H2C H 0.666686 0.334356 0.255211 0.034 Uiso 1 1 calc R U . . .
O2G O 0.37389(18) 0.6974(2) 0.00968(13) 0.0271(6) Uani 1 1 d . . . . .
H2GO H 0.400072 0.713277 -0.023688 0.033 Uiso 1 1 d R U . . .
O3G O 0.35099(19) 0.8962(2) 0.03656(15) 0.0333(7) Uani 1 1 d . . . . .
H3GO H 0.400154 0.876933 0.044411 0.040 Uiso 1 1 d R U . . .
O4G O 0.21378(19) 0.9256(2) 0.10437(13) 0.0279(6) Uani 1 1 d . . . . .
O5G O 0.15125(19) 0.7145(2) 0.02514(13) 0.0297(6) Uani 1 1 d . . . . .
O6G O 0.0018(2) 0.7504(4) 0.0854(2) 0.0559(11) Uani 1 1 d . . . . .
C1H C 0.1860(3) 1.0205(3) 0.10017(19) 0.0277(8) Uani 1 1 d . . . . .
H1H H 0.178007 1.037828 0.060439 0.033 Uiso 1 1 calc R U . . .
C3J C 0.3010(3) 0.6428(3) 0.42088(18) 0.0295(9) Uani 1 1 d . . . . .
H3J H 0.307505 0.674883 0.384465 0.035 Uiso 1 1 calc R U . . .
O2H O 0.3271(2) 1.0760(3) 0.09791(15) 0.0427(9) Uani 1 1 d . . . . .
H2HO H 0.345955 1.027044 0.082042 0.051 Uiso 1 1 d R U . . .
O3H O 0.3167(2) 1.1264(3) 0.21473(14) 0.0338(7) Uani 1 1 d . . . . .
H3HO H 0.364993 1.126767 0.208326 0.041 Uiso 1 1 d R U . . .
O4H O 0.1965(2) 1.0193(2) 0.26990(13) 0.0306(6) Uani 1 1 d . . . . .
O5H O 0.11034(19) 1.0331(3) 0.12810(14) 0.0332(7) Uani 1 1 d . . . . .
O6H O -0.0336(3) 0.9791(5) 0.1768(2) 0.0691(14) Uani 1 1 d . . . . .
C2H C 0.2522(3) 1.0841(3) 0.12651(19) 0.0298(9) Uani 1 1 d . . . . .
H2H H 0.232753 1.151344 0.123497 0.036 Uiso 1 1 calc R U . . .
C2G C 0.2957(3) 0.7429(3) 0.00979(17) 0.0254(8) Uani 1 1 d . . . . .
H2G H 0.282935 0.769015 -0.027763 0.030 Uiso 1 1 calc R U . . .
C1C C 0.7168(3) 0.4370(3) 0.20541(18) 0.0270(8) Uani 1 1 d . . . . .
H1C H 0.733519 0.390525 0.176568 0.032 Uiso 1 1 calc R U . . .
C3C C 0.6237(2) 0.4614(3) 0.28509(19) 0.0279(8) Uani 1 1 d . . . . .
H3C H 0.600917 0.521420 0.268858 0.033 Uiso 1 1 calc R U . . .
C4C C 0.7002(3) 0.4854(4) 0.3201(2) 0.0321(9) Uani 1 1 d . . . . .
H4C H 0.720514 0.427608 0.340135 0.039 Uiso 1 1 calc R U . . .
C5C C 0.7685(3) 0.5244(5) 0.2832(2) 0.0414(12) Uani 1 1 d . . . . .
H5C H 0.748915 0.585237 0.266227 0.050 Uiso 1 1 calc R U . . .
C6C C 0.8508(4) 0.5418(8) 0.3133(3) 0.074(3) Uani 1 1 d . . . . .
H61C H 0.890473 0.569888 0.287320 0.089 Uiso 1 1 calc R U . . .
H62C H 0.842501 0.587872 0.343475 0.089 Uiso 1 1 calc R U . . .
C1E C 0.6431(3) 0.9025(4) 0.46616(17) 0.0319(9) Uani 1 1 d . . . . .
H1E H 0.652430 0.882833 0.505413 0.038 Uiso 1 1 calc R U . . .
C3D C 0.5889(3) 0.6640(4) 0.43715(19) 0.0339(10) Uani 1 1 d . . . . .
H3D H 0.575271 0.673497 0.397118 0.041 Uiso 1 1 calc R U . . .
O1A O 0.62821(18) 1.0277(2) 0.15189(12) 0.0254(6) Uani 1 1 d . . . . .
O2A O 0.50133(19) 1.0375(2) 0.07390(13) 0.0301(6) Uani 1 1 d . . . . .
H2AO H 0.484523 1.074262 0.047884 0.036 Uiso 1 1 d R U . . .
O3A O 0.5190(2) 0.8458(2) 0.03350(14) 0.0331(7) Uani 1 1 d . . . . .
H3AO H 0.528317 0.787021 0.035541 0.040 Uiso 1 1 d R U . . .
O4A O 0.65963(18) 0.7536(2) 0.07499(12) 0.0234(6) Uani 1 1 d . . . . .
O5A O 0.72527(19) 1.0027(2) 0.08388(13) 0.0281(6) Uani 1 1 d . . . . .
O6A O 0.8428(2) 0.8980(3) 0.03089(16) 0.0405(8) Uani 1 1 d . . . . .
C1A C 0.6478(3) 1.0422(3) 0.09614(18) 0.0259(8) Uani 1 1 d . . . . .
H1A H 0.649576 1.111943 0.088752 0.031 Uiso 1 1 calc R U . . .
C2A C 0.5786(3) 0.9979(3) 0.06030(17) 0.0251(8) Uani 1 1 d . . . . .
H2A H 0.589605 1.011838 0.020706 0.030 Uiso 1 1 calc R U . . .
C3A C 0.5786(2) 0.8913(3) 0.06852(16) 0.0232(8) Uani 1 1 d . . . . .
H3A H 0.564228 0.877823 0.107649 0.028 Uiso 1 1 calc R U . . .
C4A C 0.6643(2) 0.8507(3) 0.05832(17) 0.0230(8) Uani 1 1 d . . . . .
H4A H 0.678038 0.855427 0.018405 0.028 Uiso 1 1 calc R U . . .
C5A C 0.7296(3) 0.9020(3) 0.09403(18) 0.0256(8) Uani 1 1 d . . . . .
H5A H 0.717277 0.890265 0.133670 0.031 Uiso 1 1 calc R U . . .
C6A C 0.8179(3) 0.8719(3) 0.0840(2) 0.0315(9) Uani 1 1 d . . . . .
H61A H 0.855250 0.901906 0.111806 0.038 Uiso 1 1 calc R U . . .
H62A H 0.822627 0.802233 0.088193 0.038 Uiso 1 1 calc R U . . .
C2D C 0.6136(3) 0.5616(4) 0.44618(19) 0.0344(10) Uani 1 1 d . . . . .
H2D H 0.622908 0.549458 0.486449 0.041 Uiso 1 1 calc R U . . .
O1X O 0.6867(7) 0.7904(9) 0.3059(4) 0.068(3) Uani 0.5 1 d . . P E 1
N1X N 0.8666(15) 0.858(2) 0.2668(12) 0.142(11) Uani 0.5 1 d . . P E 1
N2X N 0.8098(8) 0.8395(10) 0.2498(6) 0.065(3) Uani 0.5 1 d . . P E 1
N3X N 0.7513(8) 0.8071(12) 0.2219(6) 0.069(3) Uani 0.5 1 d . . P E 1
C11X C 0.6845(7) 0.7878(8) 0.2559(4) 0.038(2) Uani 0.5 1 d . . P E 1
O2X O 0.6171(3) 0.7598(5) 0.2241(3) 0.061(2) Uani 0.5 1 d G . P E 1
C1X C 0.5474(3) 0.7269(4) 0.2544(2) 0.053(2) Uiso 0.5 1 d G . P E 1
H1X H 0.567652 0.688743 0.286681 0.064 Uiso 0.5 1 calc R U P E 1
C2X C 0.4907(3) 0.6652(3) 0.2180(2) 0.045(2) Uiso 0.5 1 d G . P E 1
H2X H 0.522592 0.609474 0.204191 0.054 Uiso 0.5 1 calc R U P E 1
C3X C 0.4179(4) 0.6304(3) 0.2524(3) 0.048(3) Uiso 0.5 1 d G . P E 1
H31X H 0.439101 0.592383 0.284002 0.058 Uiso 0.5 1 calc R U P E 1
H32X H 0.381075 0.589499 0.229505 0.058 Uiso 0.5 1 calc R U P E 1
C4X C 0.3691(3) 0.7161(4) 0.2735(2) 0.055(3) Uiso 0.5 1 d G . P E 1
H4X H 0.321622 0.693614 0.295847 0.066 Uiso 0.5 1 calc R U P E 1
C5X C 0.4268(4) 0.7776(5) 0.30939(18) 0.050(3) Uiso 0.5 1 d G . P E 1
H51X H 0.448071 0.740119 0.341144 0.060 Uiso 0.5 1 calc R U P E 1
H52X H 0.395652 0.832505 0.323828 0.060 Uiso 0.5 1 calc R U P E 1
C6X C 0.4995(3) 0.8129(4) 0.27511(19) 0.045(2) Uiso 0.5 1 d G . P E 1
H6X H 0.536935 0.853307 0.298626 0.054 Uiso 0.5 1 calc R U P E 1
C7X C 0.4662(4) 0.8713(3) 0.2259(3) 0.044(2) Uiso 0.5 1 d G . P E 1
H71X H 0.435278 0.927068 0.239321 0.053 Uiso 0.5 1 calc R U P E 1
H72X H 0.512995 0.894389 0.203764 0.053 Uiso 0.5 1 calc R U P E 1
C8X C 0.4089(3) 0.8091(4) 0.1900(2) 0.0474(19) Uiso 0.5 1 d G . P E 1
H8X H 0.387161 0.846926 0.157970 0.057 Uiso 0.5 1 calc R U P E 1
C9X C 0.4578(3) 0.7237(5) 0.16890(17) 0.0454(18) Uiso 0.5 1 d G . P E 1
H91X H 0.504604 0.745933 0.146580 0.054 Uiso 0.5 1 calc R U P E 1
H92X H 0.421345 0.683714 0.145144 0.054 Uiso 0.5 1 calc R U P E 1
C10X C 0.3363(3) 0.7746(5) 0.2244(3) 0.058(3) Uiso 0.5 1 d G . P E 1
H11X H 0.298500 0.735206 0.201303 0.069 Uiso 0.5 1 calc R U P E 1
H12X H 0.304590 0.829749 0.237965 0.069 Uiso 0.5 1 calc R U P E 1
O1Y O 0.1979(8) 0.6641(9) 0.2781(5) 0.071(3) Uani 0.5 1 d . . P F 2
N1Y N 0.0147(11) 0.6552(17) 0.2203(7) 0.098(5) Uani 0.5 1 d . U P F 2
N2Y N 0.0696(8) 0.6860(13) 0.2144(6) 0.074(4) Uani 0.5 1 d . . P F 2
N3Y N 0.1321(7) 0.7343(12) 0.2033(6) 0.071(4) Uani 0.5 1 d . . P F 2
C11Y C 0.1979(7) 0.7200(7) 0.2384(4) 0.037(2) Uani 0.5 1 d . . P F 2
O2Y O 0.2649(2) 0.7680(5) 0.2229(3) 0.061(3) Uani 0.5 1 d G . P F 2
C1Y C 0.3346(2) 0.7688(4) 0.2606(2) 0.049(3) Uiso 0.5 1 d G . P F 2
H1Y H 0.314145 0.768683 0.299267 0.059 Uiso 0.5 1 calc R U P F 2
C2Y C 0.3860(3) 0.6794(3) 0.2513(2) 0.044(2) Uiso 0.5 1 d G . P F 2
H2Y H 0.350720 0.621954 0.256752 0.052 Uiso 0.5 1 calc R U P F 2
C3Y C 0.4195(4) 0.6795(4) 0.1924(2) 0.048(3) Uiso 0.5 1 d G . P F 2
H31Y H 0.452755 0.621459 0.186408 0.058 Uiso 0.5 1 calc R U P F 2
H32Y H 0.372798 0.679801 0.165341 0.058 Uiso 0.5 1 calc R U P F 2
C4Y C 0.4736(3) 0.7676(4) 0.18438(18) 0.0454(18) Uiso 0.5 1 d G . P F 2
H4Y H 0.495463 0.767731 0.146118 0.054 Uiso 0.5 1 calc R U P F 2
C5Y C 0.4212(3) 0.8568(4) 0.1932(2) 0.0474(19) Uiso 0.5 1 d G . P F 2
H51Y H 0.374316 0.858025 0.166141 0.057 Uiso 0.5 1 calc R U P F 2
H52Y H 0.455411 0.914087 0.187357 0.057 Uiso 0.5 1 calc R U P F 2
C6Y C 0.3879(3) 0.8570(3) 0.2519(2) 0.042(2) Uiso 0.5 1 d G . P F 2
H6Y H 0.353744 0.915233 0.257661 0.051 Uiso 0.5 1 calc R U P F 2
C7Y C 0.4607(4) 0.8555(4) 0.2938(2) 0.045(2) Uiso 0.5 1 d G . P F 2
H71Y H 0.439320 0.855929 0.331749 0.054 Uiso 0.5 1 calc R U P F 2
H72Y H 0.495384 0.912755 0.289016 0.054 Uiso 0.5 1 calc R U P F 2
C8Y C 0.5130(3) 0.7660(5) 0.2849(2) 0.052(3) Uiso 0.5 1 d G . P F 2
H8Y H 0.560507 0.764980 0.312025 0.062 Uiso 0.5 1 calc R U P F 2
C9Y C 0.5462(2) 0.7658(5) 0.2261(3) 0.053(2) Uiso 0.5 1 d G . P F 2
H91Y H 0.581820 0.822070 0.220691 0.064 Uiso 0.5 1 calc R U P F 2
H92Y H 0.580118 0.708290 0.220362 0.064 Uiso 0.5 1 calc R U P F 2
C10Y C 0.4587(3) 0.6785(4) 0.2932(2) 0.052(3) Uiso 0.5 1 d G . P F 2
H11Y H 0.437201 0.678310 0.331126 0.062 Uiso 0.5 1 calc R U P F 2
H12Y H 0.492084 0.620266 0.288279 0.062 Uiso 0.5 1 calc R U P F 2
O1W O 0.1499(3) 0.2511(3) 0.04320(18) 0.0505(10) Uani 1 1 d . . . G 2
O2W O 0.0406(3) 0.2801(3) 0.13492(18) 0.0491(10) Uani 1 1 d . . . H 2
O3W O 0.4411(4) 0.7849(3) -0.0791(2) 0.0651(14) Uani 1 1 d . . . I 2
O4W O 0.8873(3) 0.2091(4) 0.0955(2) 0.0566(11) Uani 1 1 d . . . J 2
O5W O 0.6419(8) 1.3064(6) 0.4223(3) 0.134(4) Uani 1 1 d . . . K 2
O6W O 0.9434(2) 0.6180(3) 0.00987(16) 0.0422(8) Uani 1 1 d . . . L 2
O7W O 0.4752(4) 0.2448(3) 0.41986(19) 0.0659(15) Uani 1 1 d . . . M 2
O8W O 0.9475(3) 0.0404(3) 0.06178(18) 0.0500(10) Uani 1 1 d . . . N 2
O9W O 0.8584(4) 0.2813(6) 0.2917(4) 0.105(3) Uani 1 1 d . . . O 2
O10W O 0.4000(8) 0.2218(8) 0.0841(5) 0.074(3) Uani 0.5 1 d . . P P 2
O11W O 0.8814(6) 0.4187(15) 0.4452(5) 0.194(8) Uani 1 1 d . . . Q 2
O12W O 0.0070(5) 1.2083(8) 0.3280(5) 0.137(5) Uani 1 1 d . . . R 2
O13W O 0.7758(6) 0.2789(7) 0.3881(4) 0.057(2) Uiso 0.5 1 d . . P S 2
O14W O 0.0441(10) 0.3145(12) 0.4344(6) 0.091(4) Uiso 0.5 1 d . . P T 2
O15W O 0.9060(9) 0.5646(12) 0.5046(6) 0.090(4) Uiso 0.5 1 d . . P U 2
O16W O 0.9655(8) 0.0964(13) 0.4297(11) 0.153(10) Uani 0.5 1 d . . P V 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
O4D C1E 1.409(6) . ?
O4D C4D 1.430(6) . ?
C4D C3D 1.511(7) . ?
C4D C5D 1.544(7) . ?
C4D H4D 1.0000 . ?
O5D C1D 1.418(6) . ?
O5D C5D 1.436(7) . ?
C5D C6D 1.522(7) . ?
C5D H5D 1.0000 . ?
C4I O4I 1.430(6) . ?
C4I C3I 1.525(6) . ?
C4I C5I 1.540(7) . ?
C4I H4I 1.0000 . ?
C5I O5I 1.446(8) . ?
C5I C6I 1.523(12) . ?
C5I C62I 1.59(3) . ?
C5I H5I 1.0001 . ?
O6I C6I 1.49(3) . ?
C6I H6IA 0.9900 . ?
C6I H6IB 0.9900 . ?
O62I C62I 1.51(3) . ?
C62I H62I 0.9900 . ?
C62I H63I 0.9900 . ?
C1J O4I 1.405(6) . ?
C1J O5J 1.423(6) . ?
C1J C2J 1.521(8) . ?
C1J H1J 1.0000 . ?
O2J C2J 1.418(6) . ?
O2J H2JO 0.9828 . ?
O3J C3J 1.423(6) . ?
O3J H3JO 0.8482 . ?
O4J C1K 1.418(6) . ?
O4J C4J 1.424(5) . ?
O5J C5J 1.440(6) . ?
C2J C3J 1.513(7) . ?
C2J H2J 1.0000 . ?
O6D C6D 1.428(11) . ?
C6D H61D 0.9900 . ?
C6D H62D 0.9900 . ?
O3D C3D 1.427(6) . ?
O3D H3DO 0.8837 . ?
O2D C2D 1.434(6) . ?
O2D H2DO 0.9543 . ?
O2E C2E 1.432(6) . ?
O2E H2EO 0.9566 . ?
O3E C3E 1.417(6) . ?
O3E H3EO 0.8727 . ?
O4E C1F 1.416(5) . ?
O4E C4E 1.429(5) . ?
C2E C3E 1.518(6) . ?
C2E C1E 1.528(7) . ?
C2E H2E 1.0000 . ?
C3G O3G 1.419(5) . ?
C3G C4G 1.520(6) . ?
C3G C2G 1.524(6) . ?
C3G H3G 1.0000 . ?
C4G O4G 1.430(5) . ?
C4G C5G 1.527(6) . ?
C4G H4G 1.0000 . ?
C5G O5G 1.440(6) . ?
C5G C6G 1.512(6) . ?
C5G H5G 1.0000 . ?
C6G O6G 1.431(7) . ?
C6G H61G 0.9900 . ?
C6G H62G 0.9900 . ?
C3E C4E 1.521(6) . ?
C3E H3E 1.0000 . ?
C4E C5E 1.531(7) . ?
C4E H4E 1.0000 . ?
O5E C1E 1.412(6) . ?
O5E C5E 1.431(6) . ?
C5E C6E 1.514(7) . ?
C5E H5E 1.0000 . ?
C3L O3L 1.422(5) . ?
C3L C2L 1.516(6) . ?
C3L C4L 1.525(5) . ?
C3L H3L 1.0000 . ?
C4L O4L 1.430(5) . ?
C4L C5L 1.517(6) . ?
C4L H4L 1.0000 . ?
C5L O5L 1.442(5) . ?
C5L C6L 1.525(5) . ?
C5L H5L 1.0000 . ?
C6L O6L 1.423(5) . ?
C6L H61L 0.9900 . ?
C6L H62L 0.9900 . ?
O6E C6E 1.339(11) . ?
O62E C6E 1.56(2) . ?
C6E H61E 0.9900 . ?
C6E H62E 0.9900 . ?
C1F O5F 1.419(5) . ?
C1F C2F 1.512(7) . ?
C1F H1F 1.0000 . ?
C3H O3H 1.429(6) . ?
C3H C4H 1.514(6) . ?
C3H C2H 1.515(6) . ?
C3H H3H 1.0000 . ?
C4H O4H 1.439(6) . ?
C4H C5H 1.536(6) . ?
C4H H4H 1.0000 . ?
C3I O3I 1.421(6) . ?
C3I C2I 1.521(7) . ?
C3I H3I 1.0000 . ?
C5H O5H 1.431(6) . ?
C5H C6H 1.527(7) . ?
C5H H5H 1.0000 . ?
C6H O6H 1.370(8) . ?
C6H H61H 0.9900 . ?
C6H H62H 0.9900 . ?
O2F C2F 1.434(5) . ?
O2F H2FO 0.8358 . ?
O3F C3F 1.424(5) . ?
O3F H3FO 0.8400 . ?
C2F C3F 1.517(7) . ?
C2F H2F 1.0000 . ?
C3F C4F 1.532(6) . ?
C3F H3F 1.0004 . ?
C4F O1A 1.436(5) . ?
C4F C5F 1.527(6) . ?
C4F H4F 1.0000 . ?
O5F C5F 1.438(5) . ?
O6F C6F 1.403(7) . ?
C5F C6F 1.520(6) . ?
C5F H5F 1.0000 . ?
C6F H61F 0.9900 . ?
C6F H62F 0.9900 . ?
C4J C3J 1.525(6) . ?
C4J C5J 1.531(7) . ?
C4J H4J 1.0000 . ?
C5J C62J 1.50(3) . ?
C5J C6J 1.562(15) . ?
C5J H5J 1.0000 . ?
O6J C6J 1.09(2) . ?
C6J H61J 0.9900 . ?
C6J H62J 0.9900 . ?
O62J C62J 1.18(3) . ?
C62J H63J 0.9900 . ?
C62J H64J 0.9900 . ?
C1K O5K 1.409(5) . ?
C1K C2K 1.521(6) . ?
C1K H1K 1.0000 . ?
O2K C2K 1.423(5) . ?
O2K H2KO 0.9094 . ?
O3K C3K 1.431(5) . ?
O3K H3KO 0.7495 . ?
O4K C1L 1.411(5) . ?
O4K C4K 1.439(5) . ?
O5K C5K 1.438(5) . ?
O6K C6K 1.433(6) . ?
C1L O5L 1.414(5) . ?
C1L C2L 1.534(5) . ?
C1L H1L 1.0000 . ?
O2L C2L 1.414(5) . ?
O2L H2LO 0.8549 . ?
O3L H3LO 0.8987 . ?
O4L C1G 1.408(5) . ?
C2L H2L 1.0000 . ?
C2K C3K 1.519(5) . ?
C2K H2K 1.0000 . ?
C3K C4K 1.525(5) . ?
C3K H3K 1.0000 . ?
C4K C5K 1.533(6) . ?
C4K H4K 1.0000 . ?
C5K C6K 1.512(6) . ?
C5K H5K 1.0000 . ?
C6K H61K 0.9900 . ?
C6K H62K 0.9900 . ?
C1B O5B 1.410(5) . ?
C1B O4A 1.418(5) . ?
C1B C2B 1.526(6) . ?
C1B H1B 1.0000 . ?
O2B C2B 1.436(5) . ?
O2B H2BO 0.9118 . ?
O3B C3B 1.423(5) . ?
O3B H3BO 0.8935 . ?
O4B C1C 1.415(5) . ?
O4B C4B 1.426(5) . ?
O5B C5B 1.432(5) . ?
O6B C6B 1.410(7) . ?
C2B C3B 1.519(6) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.523(5) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.528(5) . ?
C4B H4B 1.0000 . ?
C5B C6B 1.510(6) . ?
C5B H5B 1.0000 . ?
C6B H61B 0.9900 . ?
C6B H62B 0.9900 . ?
C1D O4C 1.411(6) . ?
C1D C2D 1.529(7) . ?
C1D H1D 1.0000 . ?
C1G O5G 1.418(5) . ?
C1G C2G 1.532(6) . ?
C1G H1G 1.0000 . ?
C1I O4H 1.403(6) . ?
C1I O5I 1.423(6) . ?
C1I C2I 1.520(7) . ?
C1I H1I 1.0000 . ?
O2I C2I 1.416(6) . ?
O2I H2IO 0.9129 . ?
O3I H3IO 0.8400 . ?
C2I H2I 1.0000 . ?
O2C C2C 1.419(5) . ?
O2C H2CO 0.8088 . ?
O3C C3C 1.429(5) . ?
O3C H3CO 0.8792 . ?
O4C C4C 1.427(6) . ?
O5C C1C 1.411(5) . ?
O5C C5C 1.441(7) . ?
O6C C6C 1.400(14) . ?
C2C C3C 1.519(7) . ?
C2C C1C 1.523(6) . ?
C2C H2C 1.0000 . ?
O2G C2G 1.416(5) . ?
O2G H2GO 0.9478 . ?
O3G H3GO 0.8562 . ?
O4G C1H 1.414(5) . ?
C1H O5H 1.420(5) . ?
C1H C2H 1.525(6) . ?
C1H H1H 1.0000 . ?
C3J H3J 1.0000 . ?
O2H C2H 1.411(6) . ?
O2H H2HO 0.8496 . ?
O3H H3HO 0.7984 . ?
C2H H2H 1.0000 . ?
C2G H2G 1.0000 . ?
C1C H1C 1.0000 . ?
C3C C4C 1.521(6) . ?
C3C H3C 1.0000 . ?
C4C C5C 1.534(7) . ?
C4C H4C 1.0000 . ?
C5C C6C 1.522(7) . ?
C5C H5C 1.0000 . ?
C6C H61C 0.9900 . ?
C6C H62C 0.9900 . ?
C1E H1E 1.0000 . ?
C3D C2D 1.512(8) . ?
C3D H3D 1.0000 . ?
O1A C1A 1.410(5) . ?
O2A C2A 1.411(5) . ?
O2A H2AO 0.8565 . ?
O3A C3A 1.423(5) . ?
O3A H3AO 0.8426 . ?
O4A C4A 1.429(5) . ?
O5A C1A 1.406(5) . ?
O5A C5A 1.442(5) . ?
O6A C6A 1.405(6) . ?
C1A C2A 1.534(6) . ?
C1A H1A 1.0000 . ?
C2A C3A 1.515(6) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.522(5) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.531(6) . ?
C4A H4A 1.0000 . ?
C5A C6A 1.511(6) . ?
C5A H5A 1.0000 . ?
C6A H61A 0.9900 . ?
C6A H62A 0.9900 . ?
C2D H2D 1.0000 . ?
O1X C11X 1.213(15) . ?
N1X N2X 1.03(2) . ?
N2X N3X 1.238(19) . ?
N3X C11X 1.399(17) . ?
C11X O2X 1.378(11) . ?
O2X C1X 1.4337 . ?
C1X C6X 1.5285 . ?
C1X C2X 1.5288 . ?
C1X H1X 1.0000 . ?
C2X C9X 1.5340 . ?
C2X C3X 1.5361 . ?
C2X H2X 1.0000 . ?
C3X C4X 1.5364 . ?
C3X H31X 0.9900 . ?
C3X H32X 0.9900 . ?
C4X C5X 1.5296 . ?
C4X C10X 1.5326 . ?
C4X H4X 1.0000 . ?
C5X C6X 1.5351 . ?
C5X H51X 0.9900 . ?
C5X H52X 0.9900 . ?
C6X C7X 1.5379 . ?
C6X H6X 1.0000 . ?
C7X C8X 1.5322 . ?
C7X H71X 0.9900 . ?
C7X H72X 0.9900 . ?
C8X C10X 1.5322 . ?
C8X C9X 1.5331 . ?
C8X H8X 1.0000 . ?
C9X H91X 0.9900 . ?
C9X H92X 0.9900 . ?
C10X H11X 0.9900 . ?
C10X H12X 0.9900 . ?
O1Y C11Y 1.243(16) . ?
N1Y N2Y 1.00(2) . ?
N2Y N3Y 1.25(2) . ?
N3Y C11Y 1.363(17) . ?
C11Y O2Y 1.336(12) . ?
O2Y C1Y 1.4337 . ?
C1Y C2Y 1.5283 . ?
C1Y C6Y 1.5290 . ?
C1Y H1Y 1.0000 . ?
C2Y C10Y 1.5351 . ?
C2Y C3Y 1.5378 . ?
C2Y H2Y 1.0000 . ?
C3Y C4Y 1.5323 . ?
C3Y H31Y 0.9900 . ?
C3Y H32Y 0.9900 . ?
C4Y C9Y 1.5322 . ?
C4Y C5Y 1.5333 . ?
C4Y H4Y 1.0000 . ?
C5Y C6Y 1.5340 . ?
C5Y H51Y 0.9900 . ?
C5Y H52Y 0.9900 . ?
C6Y C7Y 1.5361 . ?
C6Y H6Y 1.0000 . ?
C7Y C8Y 1.5366 . ?
C7Y H71Y 0.9900 . ?
C7Y H72Y 0.9900 . ?
C8Y C10Y 1.5294 . ?
C8Y C9Y 1.5326 . ?
C8Y H8Y 1.0000 . ?
C9Y H91Y 0.9900 . ?
C9Y H92Y 0.9900 . ?
C10Y H11Y 0.9900 . ?
C10Y H12Y 0.9900 . ?

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
C1E O4D C4D 120.3(3) . . ?
O4D C4D C3D 105.4(4) . . ?
O4D C4D C5D 108.5(4) . . ?
C3D C4D C5D 111.8(4) . . ?
O4D C4D H4D 110.4 . . ?
C3D C4D H4D 110.4 . . ?
C5D C4D H4D 110.4 . . ?
C1D O5D C5D 114.8(4) . . ?
O5D C5D C6D 107.0(4) . . ?
O5D C5D C4D 110.2(4) . . ?
C6D C5D C4D 113.2(5) . . ?
O5D C5D H5D 108.8 . . ?
C6D C5D H5D 108.8 . . ?
C4D C5D H5D 108.8 . . ?
O4I C4I C3I 107.3(4) . . ?
O4I C4I C5I 108.5(5) . . ?
C3I C4I C5I 110.9(4) . . ?
O4I C4I H4I 110.0 . . ?
C3I C4I H4I 110.0 . . ?
C5I C4I H4I 110.0 . . ?
O5I C5I C6I 111.6(7) . . ?
O5I C5I C4I 110.1(5) . . ?
C6I C5I C4I 116.4(7) . . ?
O5I C5I C62I 98.9(9) . . ?
C4I C5I C62I 105.2(8) . . ?
O5I C5I H5I 108.2 . . ?
C6I C5I H5I 101.9 . . ?
C4I C5I H5I 108.0 . . ?
C62I C5I H5I 125.7 . . ?
O6I C6I C5I 105.8(12) . . ?
O6I C6I H6IA 110.6 . . ?
C5I C6I H6IA 110.6 . . ?
O6I C6I H6IB 110.6 . . ?
C5I C6I H6IB 110.6 . . ?
H6IA C6I H6IB 108.7 . . ?
O62I C62I C5I 104.5(16) . . ?
O62I C62I H62I 110.9 . . ?
C5I C62I H62I 110.9 . . ?
O62I C62I H63I 110.9 . . ?
C5I C62I H63I 110.9 . . ?
H62I C62I H63I 108.9 . . ?
O4I C1J O5J 111.2(4) . . ?
O4I C1J C2J 108.0(4) . . ?
O5J C1J C2J 110.3(4) . . ?
O4I C1J H1J 109.1 . . ?
O5J C1J H1J 109.1 . . ?
C2J C1J H1J 109.1 . . ?
C2J O2J H2JO 119.5 . . ?
C3J O3J H3JO 111.7 . . ?
C1K O4J C4J 120.4(3) . . ?
C1J O5J C5J 113.9(4) . . ?
O2J C2J C3J 111.4(4) . . ?
O2J C2J C1J 110.8(4) . . ?
C3J C2J C1J 109.4(4) . . ?
O2J C2J H2J 108.4 . . ?
C3J C2J H2J 108.4 . . ?
C1J C2J H2J 108.4 . . ?
O6D C6D C5D 108.8(6) . . ?
O6D C6D H61D 109.9 . . ?
C5D C6D H61D 109.9 . . ?
O6D C6D H62D 109.9 . . ?
C5D C6D H62D 109.9 . . ?
H61D C6D H62D 108.3 . . ?
C3D O3D H3DO 115.3 . . ?
C2D O2D H2DO 151.0 . . ?
C2E O2E H2EO 118.2 . . ?
C3E O3E H3EO 104.0 . . ?
C1F O4E C4E 118.7(3) . . ?
O2E C2E C3E 112.4(4) . . ?
O2E C2E C1E 110.0(4) . . ?
C3E C2E C1E 108.9(4) . . ?
O2E C2E H2E 108.5 . . ?
C3E C2E H2E 108.5 . . ?
C1E C2E H2E 108.5 . . ?
O3G C3G C4G 108.9(4) . . ?
O3G C3G C2G 110.7(3) . . ?
C4G C3G C2G 111.2(3) . . ?
O3G C3G H3G 108.7 . . ?
C4G C3G H3G 108.7 . . ?
C2G C3G H3G 108.7 . . ?
O4G C4G C3G 105.4(3) . . ?
O4G C4G C5G 109.2(4) . . ?
C3G C4G C5G 110.3(4) . . ?
O4G C4G H4G 110.6 . . ?
C3G C4G H4G 110.6 . . ?
C5G C4G H4G 110.6 . . ?
O5G C5G C6G 106.2(4) . . ?
O5G C5G C4G 110.8(4) . . ?
C6G C5G C4G 113.8(4) . . ?
O5G C5G H5G 108.6 . . ?
C6G C5G H5G 108.6 . . ?
C4G C5G H5G 108.6 . . ?
O6G C6G C5G 111.4(5) . . ?
O6G C6G H61G 109.3 . . ?
C5G C6G H61G 109.3 . . ?
O6G C6G H62G 109.3 . . ?
C5G C6G H62G 109.3 . . ?
H61G C6G H62G 108.0 . . ?
O3E C3E C2E 110.1(4) . . ?
O3E C3E C4E 111.3(4) . . ?
C2E C3E C4E 109.5(4) . . ?
O3E C3E H3E 108.6 . . ?
C2E C3E H3E 108.6 . . ?
C4E C3E H3E 108.6 . . ?
O4E C4E C3E 105.2(3) . . ?
O4E C4E C5E 110.4(4) . . ?
C3E C4E C5E 110.4(4) . . ?
O4E C4E H4E 110.3 . . ?
C3E C4E H4E 110.3 . . ?
C5E C4E H4E 110.3 . . ?
C1E O5E C5E 113.2(3) . . ?
O5E C5E C6E 106.4(4) . . ?
O5E C5E C4E 109.9(4) . . ?
C6E C5E C4E 115.9(5) . . ?
O5E C5E H5E 108.2 . . ?
C6E C5E H5E 108.2 . . ?
C4E C5E H5E 108.2 . . ?
O3L C3L C2L 109.0(4) . . ?
O3L C3L C4L 111.0(3) . . ?
C2L C3L C4L 110.7(3) . . ?
O3L C3L H3L 108.7 . . ?
C2L C3L H3L 108.7 . . ?
C4L C3L H3L 108.7 . . ?
O4L C4L C5L 110.8(3) . . ?
O4L C4L C3L 106.2(3) . . ?
C5L C4L C3L 109.4(3) . . ?
O4L C4L H4L 110.1 . . ?
C5L C4L H4L 110.1 . . ?
C3L C4L H4L 110.1 . . ?
O5L C5L C4L 109.9(3) . . ?
O5L C5L C6L 105.4(3) . . ?
C4L C5L C6L 112.5(3) . . ?
O5L C5L H5L 109.7 . . ?
C4L C5L H5L 109.7 . . ?
C6L C5L H5L 109.7 . . ?
O6L C6L C5L 110.9(4) . . ?
O6L C6L H61L 109.5 . . ?
C5L C6L H61L 109.5 . . ?
O6L C6L H62L 109.5 . . ?
C5L C6L H62L 109.5 . . ?
H61L C6L H62L 108.1 . . ?
O6E C6E C5E 112.3(6) . . ?
C5E C6E O62E 111.4(8) . . ?
O6E C6E H61E 105.0 . . ?
C5E C6E H61E 109.0 . . ?
O62E C6E H61E 128.8 . . ?
O6E C6E H62E 113.5 . . ?
C5E C6E H62E 109.0 . . ?
O62E C6E H62E 87.4 . . ?
H61E C6E H62E 107.8 . . ?
O4E C1F O5F 110.7(4) . . ?
O4E C1F C2F 108.2(3) . . ?
O5F C1F C2F 110.8(4) . . ?
O4E C1F H1F 109.0 . . ?
O5F C1F H1F 109.0 . . ?
C2F C1F H1F 109.0 . . ?
O3H C3H C4H 107.1(3) . . ?
O3H C3H C2H 111.5(4) . . ?
C4H C3H C2H 111.9(4) . . ?
O3H C3H H3H 108.8 . . ?
C4H C3H H3H 108.8 . . ?
C2H C3H H3H 108.8 . . ?
O4H C4H C3H 106.5(3) . . ?
O4H C4H C5H 109.9(4) . . ?
C3H C4H C5H 111.4(4) . . ?
O4H C4H H4H 109.6 . . ?
C3H C4H H4H 109.6 . . ?
C5H C4H H4H 109.6 . . ?
O3I C3I C2I 111.9(4) . . ?
O3I C3I C4I 107.3(4) . . ?
C2I C3I C4I 111.3(4) . . ?
O3I C3I H3I 108.8 . . ?
C2I C3I H3I 108.8 . . ?
C4I C3I H3I 108.8 . . ?
O5H C5H C6H 105.1(4) . . ?
O5H C5H C4H 111.1(4) . . ?
C6H C5H C4H 112.2(4) . . ?
O5H C5H H5H 109.4 . . ?
C6H C5H H5H 109.4 . . ?
C4H C5H H5H 109.4 . . ?
O6H C6H C5H 113.1(5) . . ?
O6H C6H H61H 109.0 . . ?
C5H C6H H61H 109.0 . . ?
O6H C6H H62H 109.0 . . ?
C5H C6H H62H 109.0 . . ?
H61H C6H H62H 107.8 . . ?
C2F O2F H2FO 103.7 . . ?
C3F O3F H3FO 109.5 . . ?
O2F C2F C1F 108.3(4) . . ?
O2F C2F C3F 110.2(4) . . ?
C1F C2F C3F 109.7(4) . . ?
O2F C2F H2F 109.5 . . ?
C1F C2F H2F 109.5 . . ?
C3F C2F H2F 109.5 . . ?
O3F C3F C2F 110.1(4) . . ?
O3F C3F C4F 110.0(4) . . ?
C2F C3F C4F 110.1(4) . . ?
O3F C3F H3F 108.5 . . ?
C2F C3F H3F 109.2 . . ?
C4F C3F H3F 109.0 . . ?
O1A C4F C5F 108.8(3) . . ?
O1A C4F C3F 105.1(3) . . ?
C5F C4F C3F 111.5(4) . . ?
O1A C4F H4F 110.4 . . ?
C5F C4F H4F 110.4 . . ?
C3F C4F H4F 110.4 . . ?
C1F O5F C5F 113.1(3) . . ?
O5F C5F C6F 106.3(4) . . ?
O5F C5F C4F 110.7(3) . . ?
C6F C5F C4F 113.5(4) . . ?
O5F C5F H5F 108.7 . . ?
C6F C5F H5F 108.7 . . ?
C4F C5F H5F 108.7 . . ?
O6F C6F C5F 111.2(4) . . ?
O6F C6F H61F 109.4 . . ?
C5F C6F H61F 109.4 . . ?
O6F C6F H62F 109.4 . . ?
C5F C6F H62F 109.4 . . ?
H61F C6F H62F 108.0 . . ?
O4J C4J C3J 105.0(3) . . ?
O4J C4J C5J 110.1(4) . . ?
C3J C4J C5J 110.5(4) . . ?
O4J C4J H4J 110.4 . . ?
C3J C4J H4J 110.4 . . ?
C5J C4J H4J 110.4 . . ?
O5J C5J C62J 110.8(10) . . ?
O5J C5J C4J 110.5(4) . . ?
C62J C5J C4J 122.5(11) . . ?
O5J C5J C6J 104.3(6) . . ?
C4J C5J C6J 109.4(7) . . ?
O5J C5J H5J 110.8 . . ?
C4J C5J H5J 110.8 . . ?
C6J C5J H5J 110.8 . . ?
O6J C6J C5J 124.0(14) . . ?
O6J C6J H61J 106.3 . . ?
C5J C6J H61J 106.3 . . ?
O6J C6J H62J 106.3 . . ?
C5J C6J H62J 106.3 . . ?
H61J C6J H62J 106.4 . . ?
O62J C62J C5J 132(2) . . ?
O62J C62J H63J 104.2 . . ?
C5J C62J H63J 104.2 . . ?
O62J C62J H64J 104.2 . . ?
C5J C62J H64J 104.2 . . ?
H63J C62J H64J 105.5 . . ?
O5K C1K O4J 110.8(4) . . ?
O5K C1K C2K 109.8(4) . . ?
O4J C1K C2K 106.9(3) . . ?
O5K C1K H1K 109.8 . . ?
O4J C1K H1K 109.8 . . ?
C2K C1K H1K 109.8 . . ?
C2K O2K H2KO 109.3 . . ?
C3K O3K H3KO 94.8 . . ?
C1L O4K C4K 118.9(3) . . ?
C1K O5K C5K 112.5(3) . . ?
O4K C1L O5L 112.1(3) . . ?
O4K C1L C2L 107.0(3) . . ?
O5L C1L C2L 109.8(3) . . ?
O4K C1L H1L 109.3 . . ?
O5L C1L H1L 109.3 . . ?
C2L C1L H1L 109.3 . . ?
C2L O2L H2LO 109.7 . . ?
C3L O3L H3LO 113.2 . . ?
C1G O4L C4L 119.1(3) . . ?
C1L O5L C5L 114.5(3) . . ?
O2L C2L C3L 112.7(4) . . ?
O2L C2L C1L 111.1(3) . . ?
C3L C2L C1L 108.5(4) . . ?
O2L C2L H2L 108.1 . . ?
C3L C2L H2L 108.1 . . ?
C1L C2L H2L 108.1 . . ?
O2K C2K C3K 110.1(3) . . ?
O2K C2K C1K 108.6(4) . . ?
C3K C2K C1K 109.4(3) . . ?
O2K C2K H2K 109.6 . . ?
C3K C2K H2K 109.6 . . ?
C1K C2K H2K 109.6 . . ?
O3K C3K C2K 111.9(3) . . ?
O3K C3K C4K 107.9(3) . . ?
C2K C3K C4K 111.6(3) . . ?
O3K C3K H3K 108.5 . . ?
C2K C3K H3K 108.5 . . ?
C4K C3K H3K 108.5 . . ?
O4K C4K C3K 105.3(3) . . ?
O4K C4K C5K 108.3(3) . . ?
C3K C4K C5K 110.7(3) . . ?
O4K C4K H4K 110.8 . . ?
C3K C4K H4K 110.8 . . ?
C5K C4K H4K 110.8 . . ?
O5K C5K C6K 107.1(3) . . ?
O5K C5K C4K 110.0(3) . . ?
C6K C5K C4K 114.8(4) . . ?
O5K C5K H5K 108.2 . . ?
C6K C5K H5K 108.2 . . ?
C4K C5K H5K 108.2 . . ?
O6K C6K C5K 112.9(4) . . ?
O6K C6K H61K 109.0 . . ?
C5K C6K H61K 109.0 . . ?
O6K C6K H62K 109.0 . . ?
C5K C6K H62K 109.0 . . ?
H61K C6K H62K 107.8 . . ?
O5B C1B O4A 111.5(3) . . ?
O5B C1B C2B 109.2(3) . . ?
O4A C1B C2B 106.4(3) . . ?
O5B C1B H1B 109.9 . . ?
O4A C1B H1B 109.9 . . ?
C2B C1B H1B 109.9 . . ?
C2B O2B H2BO 152.1 . . ?
C3B O3B H3BO 117.5 . . ?
C1C O4B C4B 119.6(3) . . ?
C1B O5B C5B 113.7(3) . . ?
O2B C2B C3B 110.0(3) . . ?
O2B C2B C1B 110.0(3) . . ?
C3B C2B C1B 109.5(3) . . ?
O2B C2B H2B 109.1 . . ?
C3B C2B H2B 109.1 . . ?
C1B C2B H2B 109.1 . . ?
O3B C3B C2B 112.6(3) . . ?
O3B C3B C4B 107.0(3) . . ?
C2B C3B C4B 110.9(3) . . ?
O3B C3B H3B 108.8 . . ?
C2B C3B H3B 108.8 . . ?
C4B C3B H3B 108.8 . . ?
O4B C4B C3B 105.7(3) . . ?
O4B C4B C5B 109.0(3) . . ?
C3B C4B C5B 111.4(3) . . ?
O4B C4B H4B 110.2 . . ?
C3B C4B H4B 110.2 . . ?
C5B C4B H4B 110.2 . . ?
O5B C5B C6B 106.0(3) . . ?
O5B C5B C4B 111.0(3) . . ?
C6B C5B C4B 113.1(4) . . ?
O5B C5B H5B 108.9 . . ?
C6B C5B H5B 108.9 . . ?
C4B C5B H5B 108.9 . . ?
O6B C6B C5B 110.4(4) . . ?
O6B C6B H61B 109.6 . . ?
C5B C6B H61B 109.6 . . ?
O6B C6B H62B 109.6 . . ?
C5B C6B H62B 109.6 . . ?
H61B C6B H62B 108.1 . . ?
O4C C1D O5D 110.7(4) . . ?
O4C C1D C2D 108.1(4) . . ?
O5D C1D C2D 109.0(4) . . ?
O4C C1D H1D 109.7 . . ?
O5D C1D H1D 109.7 . . ?
C2D C1D H1D 109.7 . . ?
O4L C1G O5G 112.2(3) . . ?
O4L C1G C2G 108.0(3) . . ?
O5G C1G C2G 108.9(3) . . ?
O4L C1G H1G 109.2 . . ?
O5G C1G H1G 109.2 . . ?
C2G C1G H1G 109.2 . . ?
O4H C1I O5I 111.1(4) . . ?
O4H C1I C2I 107.8(4) . . ?
O5I C1I C2I 109.9(4) . . ?
O4H C1I H1I 109.3 . . ?
O5I C1I H1I 109.3 . . ?
C2I C1I H1I 109.3 . . ?
C2I O2I H2IO 111.6 . . ?
C3I O3I H3IO 109.5 . . ?
C1J O4I C4I 118.7(4) . . ?
C1I O5I C5I 113.8(4) . . ?
O2I C2I C1I 110.1(4) . . ?
O2I C2I C3I 112.1(4) . . ?
C1I C2I C3I 109.8(4) . . ?
O2I C2I H2I 108.2 . . ?
C1I C2I H2I 108.2 . . ?
C3I C2I H2I 108.2 . . ?
C2C O2C H2CO 117.8 . . ?
C3C O3C H3CO 108.3 . . ?
C1D O4C C4C 118.6(4) . . ?
C1C O5C C5C 113.8(3) . . ?
O2C C2C C3C 112.4(4) . . ?
O2C C2C C1C 110.9(4) . . ?
C3C C2C C1C 110.2(4) . . ?
O2C C2C H2C 107.7 . . ?
C3C C2C H2C 107.7 . . ?
C1C C2C H2C 107.7 . . ?
C2G O2G H2GO 107.9 . . ?
C3G O3G H3GO 107.5 . . ?
C1H O4G C4G 119.5(3) . . ?
C1G O5G C5G 113.2(3) . . ?
O4G C1H O5H 111.0(4) . . ?
O4G C1H C2H 107.9(3) . . ?
O5H C1H C2H 109.1(4) . . ?
O4G C1H H1H 109.6 . . ?
O5H C1H H1H 109.6 . . ?
C2H C1H H1H 109.6 . . ?
O3J C3J C2J 109.1(4) . . ?
O3J C3J C4J 110.9(4) . . ?
C2J C3J C4J 109.1(4) . . ?
O3J C3J H3J 109.2 . . ?
C2J C3J H3J 109.2 . . ?
C4J C3J H3J 109.2 . . ?
C2H O2H H2HO 127.4 . . ?
C3H O3H H3HO 119.9 . . ?
C1I O4H C4H 120.0(4) . . ?
C1H O5H C5H 113.9(3) . . ?
O2H C2H C3H 112.1(4) . . ?
O2H C2H C1H 110.2(4) . . ?
C3H C2H C1H 110.0(4) . . ?
O2H C2H H2H 108.1 . . ?
C3H C2H H2H 108.1 . . ?
C1H C2H H2H 108.1 . . ?
O2G C2G C3G 110.7(3) . . ?
O2G C2G C1G 108.5(3) . . ?
C3G C2G C1G 109.5(3) . . ?
O2G C2G H2G 109.4 . . ?
C3G C2G H2G 109.4 . . ?
C1G C2G H2G 109.4 . . ?
O5C C1C O4B 111.0(4) . . ?
O5C C1C C2C 110.9(4) . . ?
O4B C1C C2C 107.3(3) . . ?
O5C C1C H1C 109.2 . . ?
O4B C1C H1C 109.2 . . ?
C2C C1C H1C 109.2 . . ?
O3C C3C C2C 108.5(4) . . ?
O3C C3C C4C 112.0(4) . . ?
C2C C3C C4C 110.3(4) . . ?
O3C C3C H3C 108.6 . . ?
C2C C3C H3C 108.6 . . ?
C4C C3C H3C 108.6 . . ?
O4C C4C C3C 107.3(4) . . ?
O4C C4C C5C 109.3(4) . . ?
C3C C4C C5C 109.8(4) . . ?
O4C C4C H4C 110.1 . . ?
C3C C4C H4C 110.1 . . ?
C5C C4C H4C 110.1 . . ?
O5C C5C C6C 105.8(5) . . ?
O5C C5C C4C 110.0(4) . . ?
C6C C5C C4C 114.1(5) . . ?
O5C C5C H5C 108.9 . . ?
C6C C5C H5C 108.9 . . ?
C4C C5C H5C 108.9 . . ?
O6C C6C C5C 111.9(7) . . ?
O6C C6C H61C 109.2 . . ?
C5C C6C H61C 109.2 . . ?
O6C C6C H62C 109.2 . . ?
C5C C6C H62C 109.2 . . ?
H61C C6C H62C 107.9 . . ?
O4D C1E O5E 111.5(4) . . ?
O4D C1E C2E 107.0(3) . . ?
O5E C1E C2E 109.8(4) . . ?
O4D C1E H1E 109.5 . . ?
O5E C1E H1E 109.5 . . ?
C2E C1E H1E 109.5 . . ?
O3D C3D C4D 106.7(4) . . ?
O3D C3D C2D 113.1(4) . . ?
C4D C3D C2D 111.0(4) . . ?
O3D C3D H3D 108.6 . . ?
C4D C3D H3D 108.6 . . ?
C2D C3D H3D 108.6 . . ?
C1A O1A C4F 119.2(3) . . ?
C2A O2A H2AO 109.6 . . ?
C3A O3A H3AO 106.9 . . ?
C1B O4A C4A 119.6(3) . . ?
C1A O5A C5A 113.2(3) . . ?
O5A C1A O1A 111.3(3) . . ?
O5A C1A C2A 111.0(3) . . ?
O1A C1A C2A 108.0(3) . . ?
O5A C1A H1A 108.8 . . ?
O1A C1A H1A 108.8 . . ?
C2A C1A H1A 108.8 . . ?
O2A C2A C3A 111.1(3) . . ?
O2A C2A C1A 110.0(3) . . ?
C3A C2A C1A 109.3(3) . . ?
O2A C2A H2A 108.8 . . ?
C3A C2A H2A 108.8 . . ?
C1A C2A H2A 108.8 . . ?
O3A C3A C2A 111.7(3) . . ?
O3A C3A C4A 109.8(3) . . ?
C2A C3A C4A 110.4(3) . . ?
O3A C3A H3A 108.3 . . ?
C2A C3A H3A 108.3 . . ?
C4A C3A H3A 108.3 . . ?
O4A C4A C3A 105.1(3) . . ?
O4A C4A C5A 109.4(3) . . ?
C3A C4A C5A 110.3(3) . . ?
O4A C4A H4A 110.6 . . ?
C3A C4A H4A 110.6 . . ?
C5A C4A H4A 110.6 . . ?
O5A C5A C6A 107.0(3) . . ?
O5A C5A C4A 109.7(3) . . ?
C6A C5A C4A 114.6(4) . . ?
O5A C5A H5A 108.5 . . ?
C6A C5A H5A 108.5 . . ?
C4A C5A H5A 108.5 . . ?
O6A C6A C5A 111.3(4) . . ?
O6A C6A H61A 109.4 . . ?
C5A C6A H61A 109.4 . . ?
O6A C6A H62A 109.4 . . ?
C5A C6A H62A 109.4 . . ?
H61A C6A H62A 108.0 . . ?
O2D C2D C3D 108.3(4) . . ?
O2D C2D C1D 109.8(4) . . ?
C3D C2D C1D 109.3(4) . . ?
O2D C2D H2D 109.8 . . ?
C3D C2D H2D 109.8 . . ?
C1D C2D H2D 109.8 . . ?
N1X N2X N3X 167(2) . . ?
N2X N3X C11X 109.7(13) . . ?
O1X C11X O2X 125.1(11) . . ?
O1X C11X N3X 125.3(11) . . ?
O2X C11X N3X 109.5(9) . . ?
C11X O2X C1X 115.1(6) . . ?
O2X C1X C6X 108.7 . . ?
O2X C1X C2X 110.8 . . ?
C6X C1X C2X 109.9 . . ?
O2X C1X H1X 109.2 . . ?
C6X C1X H1X 109.2 . . ?
C2X C1X H1X 109.2 . . ?
C1X C2X C9X 109.6 . . ?
C1X C2X C3X 108.8 . . ?
C9X C2X C3X 109.7 . . ?
C1X C2X H2X 109.6 . . ?
C9X C2X H2X 109.6 . . ?
C3X C2X H2X 109.6 . . ?
C2X C3X C4X 109.4 . . ?
C2X C3X H31X 109.8 . . ?
C4X C3X H31X 109.8 . . ?
C2X C3X H32X 109.8 . . ?
C4X C3X H32X 109.8 . . ?
H31X C3X H32X 108.2 . . ?
C5X C4X C10X 109.5 . . ?
C5X C4X C3X 109.0 . . ?
C10X C4X C3X 109.6 . . ?
C5X C4X H4X 109.6 . . ?
C10X C4X H4X 109.6 . . ?
C3X C4X H4X 109.6 . . ?
C4X C5X C6X 109.7 . . ?
C4X C5X H51X 109.7 . . ?
C6X C5X H51X 109.7 . . ?
C4X C5X H52X 109.7 . . ?
C6X C5X H52X 109.7 . . ?
H51X C5X H52X 108.2 . . ?
C1X C6X C5X 108.6 . . ?
C1X C6X C7X 109.8 . . ?
C5X C6X C7X 109.6 . . ?
C1X C6X H6X 109.6 . . ?
C5X C6X H6X 109.6 . . ?
C7X C6X H6X 109.6 . . ?
C8X C7X C6X 109.3 . . ?
C8X C7X H71X 109.8 . . ?
C6X C7X H71X 109.8 . . ?
C8X C7X H72X 109.8 . . ?
C6X C7X H72X 109.8 . . ?
H71X C7X H72X 108.3 . . ?
C10X C8X C7X 109.4 . . ?
C10X C8X C9X 109.7 . . ?
C7X C8X C9X 109.3 . . ?
C10X C8X H8X 109.5 . . ?
C7X C8X H8X 109.5 . . ?
C9X C8X H8X 109.5 . . ?
C8X C9X C2X 109.6 . . ?
C8X C9X H91X 109.8 . . ?
C2X C9X H91X 109.8 . . ?
C8X C9X H92X 109.8 . . ?
C2X C9X H92X 109.8 . . ?
H91X C9X H92X 108.2 . . ?
C8X C10X C4X 109.7 . . ?
C8X C10X H11X 109.7 . . ?
C4X C10X H11X 109.7 . . ?
C8X C10X H12X 109.7 . . ?
C4X C10X H12X 109.7 . . ?
H11X C10X H12X 108.2 . . ?
N1Y N2Y N3Y 171(2) . . ?
N2Y N3Y C11Y 113.9(14) . . ?
O1Y C11Y O2Y 123.5(11) . . ?
O1Y C11Y N3Y 124.5(12) . . ?
O2Y C11Y N3Y 111.9(10) . . ?
C11Y O2Y C1Y 116.9(6) . . ?
O2Y C1Y C2Y 108.7 . . ?
O2Y C1Y C6Y 110.8 . . ?
C2Y C1Y C6Y 109.9 . . ?
O2Y C1Y H1Y 109.2 . . ?
C2Y C1Y H1Y 109.2 . . ?
C6Y C1Y H1Y 109.2 . . ?
C1Y C2Y C10Y 108.6 . . ?
C1Y C2Y C3Y 109.8 . . ?
C10Y C2Y C3Y 109.6 . . ?
C1Y C2Y H2Y 109.6 . . ?
C10Y C2Y H2Y 109.6 . . ?
C3Y C2Y H2Y 109.6 . . ?
C4Y C3Y C2Y 109.3 . . ?
C4Y C3Y H31Y 109.8 . . ?
C2Y C3Y H31Y 109.8 . . ?
C4Y C3Y H32Y 109.8 . . ?
C2Y C3Y H32Y 109.8 . . ?
H31Y C3Y H32Y 108.3 . . ?
C9Y C4Y C3Y 109.4 . . ?
C9Y C4Y C5Y 109.7 . . ?
C3Y C4Y C5Y 109.3 . . ?
C9Y C4Y H4Y 109.5 . . ?
C3Y C4Y H4Y 109.5 . . ?
C5Y C4Y H4Y 109.5 . . ?
C4Y C5Y C6Y 109.6 . . ?
C4Y C5Y H51Y 109.8 . . ?
C6Y C5Y H51Y 109.8 . . ?
C4Y C5Y H52Y 109.8 . . ?
C6Y C5Y H52Y 109.8 . . ?
H51Y C5Y H52Y 108.2 . . ?
C1Y C6Y C5Y 109.6 . . ?
C1Y C6Y C7Y 108.8 . . ?
C5Y C6Y C7Y 109.7 . . ?
C1Y C6Y H6Y 109.6 . . ?
C5Y C6Y H6Y 109.6 . . ?
C7Y C6Y H6Y 109.6 . . ?
C6Y C7Y C8Y 109.4 . . ?
C6Y C7Y H71Y 109.8 . . ?
C8Y C7Y H71Y 109.8 . . ?
C6Y C7Y H72Y 109.8 . . ?
C8Y C7Y H72Y 109.8 . . ?
H71Y C7Y H72Y 108.2 . . ?
C10Y C8Y C9Y 109.5 . . ?
C10Y C8Y C7Y 109.0 . . ?
C9Y C8Y C7Y 109.6 . . ?
C10Y C8Y H8Y 109.6 . . ?
C9Y C8Y H8Y 109.6 . . ?
C7Y C8Y H8Y 109.6 . . ?
C4Y C9Y C8Y 109.7 . . ?
C4Y C9Y H91Y 109.7 . . ?
C8Y C9Y H91Y 109.7 . . ?
C4Y C9Y H92Y 109.7 . . ?
C8Y C9Y H92Y 109.7 . . ?
H91Y C9Y H92Y 108.2 . . ?
C8Y C10Y C2Y 109.7 . . ?
C8Y C10Y H11Y 109.7 . . ?
C2Y C10Y H11Y 109.7 . . ?
C8Y C10Y H12Y 109.7 . . ?
C2Y C10Y H12Y 109.7 . . ?
H11Y C10Y H12Y 108.2 . . ?

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.085


# start Validation Reply Form
_vrf_PLAT097_cu_rhf_19_hrdina    
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PROBLEM: Large Reported Max.  (Positive) Residual Density       1.24 eA-3  
RESPONSE: The position of this electron density is in the void and 
could belong to some disordered atom.
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_vrf_PLAT306_cu_rhf_19_hrdina    
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PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: The measured crystal suffered by usual malady of 
cyclodextrine compound: disorders wherever you look. The most of the hydrogen,
 specially on water molecules could not be found on difference fourier map. 
The missing hydrogens are then triggering havoc of alerts.

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_vrf_PLAT417_cu_rhf_19_hrdina    
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PROBLEM: Short Inter D-H..H-D       H3JO     ..H2DO     .       2.03 Ang.  
RESPONSE: These hydrogen are forming hydrogen bonds to the same oxygen O2k, 
  which bring them close to each other.

PROBLEM: Short Inter D-H..H-D       H2BO     ..H2GO     .       2.04 Ang.  
RESPONSE: There is  hydrogen bond between H2BO and O2G, therefore H2BO 
 is close to the O2G-H2go moiety.
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_vrf_PLAT430_cu_rhf_19_hrdina    
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PROBLEM: Short Inter D...A Contact  O1W      ..O6A      .       2.75 Ang.  
RESPONSE: Typical distances for hydrogen bond, however the positions of hydrogens
 could not be determined due to real structure of crystal.

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