# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_v23dH
_database_code_depnum_ccdc_archive 'CCDC 1947224'
loop_
_audit_author_name
_audit_author_address
'Victor W. Day'
;University of Kansas
United States of America
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H191.20 N24 O74.10 P6'
_chemical_formula_weight         2849.17

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   49.267(4)
_cell_length_b                   14.9082(12)
_cell_length_c                   39.726(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.616(4)
_cell_angle_gamma                90
_cell_volume                     28679(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      63.21

_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             12128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.595
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_diffrn_measurement_device_type  'Bruker Platinum 135 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77727
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.633
_diffrn_reflns_theta_max         63.686
_diffrn_reflns_theta_full        62.200
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             22167
_reflns_number_gt                14556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2017/1 (Sheldrick, 2017)'
_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)+(0.1798P)²+219.5176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22167
_refine_ls_number_parameters     1761
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.1185
_refine_ls_wR_factor_ref         0.3657
_refine_ls_wR_factor_gt          0.3241
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_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
P1 P 0.66914(5) 0.52677(16) 0.53871(5) 0.0643(6) Uani 1 1 d . . . . .
P2 P 0.69139(4) 0.63334(14) 0.64357(5) 0.0553(5) Uani 1 1 d . . . . .
P3 P 0.59880(4) 0.79608(13) 0.63657(6) 0.0610(5) Uani 1 1 d . . . . .
P4 P 0.56872(4) 0.57441(14) 0.68144(5) 0.0565(5) Uani 1 1 d . . . . .
P5 P 0.55598(4) 0.36650(13) 0.61090(5) 0.0550(5) Uani 1 1 d . . . . .
P6 P 0.63400(4) 0.27247(13) 0.60152(5) 0.0587(5) Uani 1 1 d . . . . .
O11 O 0.66095(11) 0.4931(4) 0.57388(13) 0.0605(13) Uani 1 1 d . . . . .
O12 O 0.64403(12) 0.5410(4) 0.51212(13) 0.0690(15) Uani 1 1 d . . . . .
O13 O 0.68922(15) 0.4593(5) 0.53062(16) 0.094(2) Uani 1 1 d . . . . .
O14 O 0.68283(15) 0.6198(5) 0.54726(15) 0.090(2) Uani 1 1 d . . . . .
H14O H 0.688293 0.624017 0.568514 0.135 Uiso 1 1 calc R U . . .
O21 O 0.66133(9) 0.5883(3) 0.63516(11) 0.0497(11) Uani 1 1 d . . . . .
O22 O 0.70711(10) 0.5717(4) 0.66950(13) 0.0638(14) Uani 1 1 d . . . . .
O23 O 0.70172(11) 0.6497(4) 0.61126(13) 0.0685(14) Uani 1 1 d . . . . .
O24 O 0.68785(11) 0.7241(4) 0.66170(15) 0.0662(14) Uani 1 1 d . . . . .
H24O H 0.6780(15) 0.773(5) 0.6440(18) 0.052(19) Uiso 1 1 d . . . . .
O31 O 0.61940(10) 0.7118(3) 0.63885(12) 0.0551(12) Uani 1 1 d . . . . .
O32 O 0.57599(11) 0.7860(3) 0.60636(15) 0.0672(14) Uani 1 1 d . . . . .
O33 O 0.61670(13) 0.8773(4) 0.63767(18) 0.0793(17) Uani 1 1 d . . . . .
O34 O 0.58846(13) 0.7965(4) 0.67093(15) 0.0732(15) Uani 1 1 d . . . . .
H34O H 0.580186 0.748173 0.673103 0.07(3) Uiso 1 1 calc R . . . .
O41 O 0.57670(9) 0.5858(3) 0.64417(12) 0.0514(11) Uani 1 1 d . . . . .
O42 O 0.59145(11) 0.5301(4) 0.70533(13) 0.0673(14) Uani 1 1 d . . . . .
O43 O 0.56042(12) 0.6666(4) 0.69098(15) 0.0730(15) Uani 1 1 d . . . . .
O44 O 0.54162(10) 0.5178(4) 0.67466(13) 0.0628(13) Uani 1 1 d . . . . .
H44O H 0.542389 0.480345 0.659086 0.094 Uiso 1 1 calc R U . . .
O51 O 0.58567(10) 0.4072(3) 0.62838(11) 0.0526(12) Uani 1 1 d . . . . .
O52 O 0.54760(11) 0.4036(4) 0.57557(13) 0.0615(13) Uani 1 1 d . . . . .
O53 O 0.53672(11) 0.3826(4) 0.63514(14) 0.0668(14) Uani 1 1 d . . . . .
O54 O 0.56215(12) 0.2629(4) 0.61228(16) 0.0742(16) Uani 1 1 d . . . . .
H54O H 0.578311 0.253995 0.609064 0.111 Uiso 1 1 calc R U . . .
O61 O 0.62259(10) 0.3658(3) 0.58498(11) 0.0543(12) Uani 1 1 d . . . . .
O62 O 0.65390(12) 0.2894(3) 0.63359(13) 0.0676(15) Uani 1 1 d . . . . .
O63 O 0.60961(13) 0.2135(4) 0.60349(16) 0.0766(16) Uani 1 1 d . . . . .
O64 O 0.64810(13) 0.2277(4) 0.57335(15) 0.0781(17) Uani 1 1 d . . . . .
H64O H 0.660639 0.261514 0.568932 0.117 Uiso 1 1 calc R U . . .
C1 C 0.63616(14) 0.5216(5) 0.58369(17) 0.0482(16) Uani 1 1 d . . . . .
H1 H 0.622101 0.533979 0.562632 0.058 Uiso 1 1 calc R U . . .
C2 C 0.64061(14) 0.6067(5) 0.60546(17) 0.0475(16) Uani 1 1 d . . . . .
H2 H 0.647004 0.656381 0.591918 0.057 Uiso 1 1 calc R U . . .
C3 C 0.61370(15) 0.6349(5) 0.61748(17) 0.0506(17) Uani 1 1 d . . . . .
H3 H 0.599661 0.651573 0.596907 0.061 Uiso 1 1 calc R U . . .
C4 C 0.60224(13) 0.5593(4) 0.63593(17) 0.0447(15) Uani 1 1 d . . . . .
H4 H 0.615541 0.543782 0.657319 0.054 Uiso 1 1 calc R U . . .
C5 C 0.59790(14) 0.4785(5) 0.61219(17) 0.0473(16) Uani 1 1 d . . . . .
H5 H 0.585325 0.495450 0.590386 0.057 Uiso 1 1 calc R U . . .
C6 C 0.62534(14) 0.4477(4) 0.60430(16) 0.0465(16) Uani 1 1 d . . . . .
H6 H 0.638679 0.438348 0.626249 0.056 Uiso 1 1 calc R U . . .
O1A O 0.45306(12) 0.8851(4) 0.54666(14) 0.0691(14) Uani 1 1 d . . . . .
O2A O 0.55164(12) 0.8666(4) 0.43967(14) 0.0719(15) Uani 1 1 d . . . . .
O3A O 0.58104(15) 0.8151(4) 0.37953(17) 0.0849(18) Uani 1 1 d . . . . .
O4A O 0.59041(12) 0.3447(4) 0.38106(15) 0.0657(14) Uani 1 1 d . . . . .
O5A O 0.57056(10) 0.4216(3) 0.45275(12) 0.0567(12) Uani 1 1 d . . . . .
O6A O 0.48912(10) 0.6902(3) 0.53906(12) 0.0546(12) Uani 1 1 d . . . . .
N1A N 0.49497(12) 0.7422(4) 0.60543(15) 0.0498(14) Uani 1 1 d . . . . .
H11 H 0.493481 0.745562 0.580014 0.060 Uiso 1 1 calc R U . . .
C2A C 0.51000(17) 0.8246(5) 0.6201(2) 0.0609(19) Uani 1 1 d . . . . .
H2AA H 0.529738 0.819364 0.618427 0.073 Uiso 1 1 calc R U . . .
H2AB H 0.508817 0.829604 0.644641 0.073 Uiso 1 1 calc R U . . .
C3A C 0.49787(19) 0.9089(5) 0.6012(2) 0.066(2) Uani 1 1 d . . . . .
H3AA H 0.478389 0.915759 0.603900 0.080 Uiso 1 1 calc R U . . .
H3AB H 0.508230 0.962115 0.611509 0.080 Uiso 1 1 calc R U . . .
N4A N 0.49922(14) 0.9041(4) 0.56510(16) 0.0581(15) Uani 1 1 d . . . . .
H41 H 0.515392 0.909049 0.558864 0.070 Uiso 1 1 calc R U . . .
C5A C 0.47666(18) 0.8925(5) 0.5409(2) 0.0557(18) Uani 1 1 d . . . . .
C6A C 0.48227(16) 0.8874(5) 0.5049(2) 0.0550(18) Uani 1 1 d . . . . .
N7A N 0.50883(13) 0.8894(4) 0.50138(16) 0.0547(15) Uani 1 1 d . . . . .
C8A C 0.46090(18) 0.8821(5) 0.4774(2) 0.062(2) Uani 1 1 d . . . . .
H8A H 0.442259 0.882313 0.480595 0.075 Uiso 1 1 calc R U . . .
C9A C 0.4671(2) 0.8763(5) 0.4449(2) 0.069(2) Uani 1 1 d . . . . .
H9A H 0.452678 0.873488 0.425471 0.082 Uiso 1 1 calc R U . . .
C10A C 0.49371(18) 0.8748(5) 0.4410(2) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.498205 0.868693 0.418827 0.072 Uiso 1 1 calc R U . . .
C11A C 0.51442(16) 0.8823(4) 0.46970(18) 0.0525(18) Uani 1 1 d . . . . .
C12A C 0.54399(17) 0.8823(5) 0.4671(2) 0.0591(19) Uani 1 1 d . . . . .
N13A N 0.56193(14) 0.8999(4) 0.49587(16) 0.0632(17) Uani 1 1 d . . . . .
H131 H 0.555284 0.912020 0.514459 0.076 Uiso 1 1 calc R U . . .
C14A C 0.59161(17) 0.9004(6) 0.4984(2) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.597757 0.839936 0.492656 0.079 Uiso 1 1 calc R U . . .
H14B H 0.600459 0.913927 0.522280 0.079 Uiso 1 1 calc R U . . .
C15A C 0.60092(18) 0.9685(5) 0.4747(2) 0.0619(19) Uani 1 1 d . . . . .
H15A H 0.587093 1.017211 0.470072 0.074 Uiso 1 1 calc R U . . .
H15B H 0.618670 0.995180 0.486046 0.074 Uiso 1 1 calc R U . . .
N16A N 0.60445(15) 0.9259(4) 0.44159(17) 0.0648(17) Uani 1 1 d . . . . .
H161 H 0.588758 0.883424 0.434202 0.078 Uiso 1 1 calc R U . . .
C17A C 0.63094(19) 0.8736(6) 0.4467(3) 0.076(2) Uani 1 1 d . . . . .
H17A H 0.631964 0.835496 0.467301 0.091 Uiso 1 1 calc R U . . .
H17B H 0.646594 0.916253 0.451117 0.091 Uiso 1 1 calc R U . . .
C18A C 0.6342(2) 0.8144(6) 0.4167(3) 0.084(3) Uani 1 1 d . . . . .
H18A H 0.631165 0.851420 0.395604 0.100 Uiso 1 1 calc R U . . .
H18B H 0.653498 0.792258 0.420275 0.100 Uiso 1 1 calc R U . . .
N19A N 0.61578(17) 0.7382(5) 0.4113(2) 0.0704(19) Uani 1 1 d . . . . .
H191 H 0.620618 0.687761 0.422269 0.084 Uiso 1 1 calc R U . . .
C20A C 0.5920(2) 0.7433(6) 0.3904(2) 0.068(2) Uani 1 1 d . . . . .
C21A C 0.57795(19) 0.6552(5) 0.37990(19) 0.063(2) Uani 1 1 d . . . . .
N22A N 0.59244(14) 0.5811(4) 0.38997(15) 0.0596(16) Uani 1 1 d . . . . .
C23A C 0.5517(2) 0.6527(7) 0.3591(2) 0.076(2) Uani 1 1 d . . . . .
H23A H 0.541403 0.706032 0.353148 0.091 Uiso 1 1 calc R U . . .
C24A C 0.5413(2) 0.5696(7) 0.3477(2) 0.081(3) Uani 1 1 d . . . . .
H24A H 0.523656 0.565411 0.333239 0.097 Uiso 1 1 calc R U . . .
C25A C 0.55631(19) 0.4935(6) 0.3570(2) 0.070(2) Uani 1 1 d . . . . .
H25A H 0.549511 0.436326 0.348926 0.084 Uiso 1 1 calc R U . . .
C26A C 0.58184(17) 0.5019(5) 0.37871(18) 0.0565(19) Uani 1 1 d . . . . .
C27A C 0.59864(17) 0.4183(6) 0.39065(19) 0.0581(19) Uani 1 1 d . . . . .
N28A N 0.62270(13) 0.4353(4) 0.41168(15) 0.0551(15) Uani 1 1 d . . . . .
H281 H 0.626941 0.491339 0.417303 0.066 Uiso 1 1 calc R U . . .
C29A C 0.64190(17) 0.3656(6) 0.4255(2) 0.064(2) Uani 1 1 d . . . . .
H29A H 0.660809 0.383831 0.423243 0.077 Uiso 1 1 calc R U . . .
H29B H 0.637297 0.309917 0.412057 0.077 Uiso 1 1 calc R U . . .
C30A C 0.64117(15) 0.3469(6) 0.46321(19) 0.0586(19) Uani 1 1 d . . . . .
H30A H 0.655760 0.302945 0.472251 0.070 Uiso 1 1 calc R U . . .
H30B H 0.645144 0.403085 0.476479 0.070 Uiso 1 1 calc R U . . .
N31A N 0.61373(12) 0.3110(4) 0.46802(14) 0.0501(14) Uani 1 1 d . . . . .
H311 H 0.599235 0.351960 0.455499 0.060 Uiso 1 1 calc R U . . .
C32A C 0.61131(16) 0.3133(5) 0.50554(17) 0.0546(18) Uani 1 1 d . . . . .
H32A H 0.621311 0.261195 0.517332 0.066 Uiso 1 1 calc R U . . .
H32B H 0.620329 0.368403 0.516104 0.066 Uiso 1 1 calc R U . . .
C33A C 0.58184(15) 0.3112(5) 0.51095(18) 0.0540(17) Uani 1 1 d . . . . .
H33A H 0.571119 0.270757 0.493692 0.065 Uiso 1 1 calc R U . . .
H33B H 0.581501 0.285431 0.533831 0.065 Uiso 1 1 calc R U . . .
N34A N 0.56826(12) 0.3981(4) 0.50864(14) 0.0487(13) Uani 1 1 d . . . . .
H341 H 0.563671 0.421091 0.527212 0.058 Uiso 1 1 calc R U . . .
C35A C 0.56251(14) 0.4441(5) 0.47956(17) 0.0456(15) Uani 1 1 d . . . . .
C36A C 0.54489(14) 0.5251(4) 0.47904(17) 0.0453(15) Uani 1 1 d . . . . .
N37A N 0.53386(11) 0.5402(4) 0.50730(13) 0.0448(13) Uani 1 1 d . . . . .
C38A C 0.53887(16) 0.5777(5) 0.44974(18) 0.0540(17) Uani 1 1 d . . . . .
H38A H 0.547493 0.566595 0.430633 0.065 Uiso 1 1 calc R U . . .
C39A C 0.51991(16) 0.6470(5) 0.44910(19) 0.0547(18) Uani 1 1 d . . . . .
H39A H 0.515126 0.684106 0.429458 0.066 Uiso 1 1 calc R U . . .
C40A C 0.50830(15) 0.6606(5) 0.47740(17) 0.0509(17) Uani 1 1 d . . . . .
H40A H 0.494697 0.705800 0.477311 0.061 Uiso 1 1 calc R U . . .
C41A C 0.51652(14) 0.6079(5) 0.50624(17) 0.0478(16) Uani 1 1 d . . . . .
C42A C 0.50502(13) 0.6262(5) 0.53814(17) 0.0450(15) Uani 1 1 d . . . . .
N43A N 0.51360(12) 0.5715(4) 0.56438(14) 0.0495(14) Uani 1 1 d . . . . .
H431 H 0.526145 0.530674 0.562540 0.059 Uiso 1 1 calc R U . . .
C44A C 0.50281(16) 0.5771(5) 0.59612(17) 0.0538(18) Uani 1 1 d . . . . .
H44A H 0.508948 0.523582 0.610211 0.065 Uiso 1 1 calc R U . . .
H44B H 0.482385 0.575715 0.590478 0.065 Uiso 1 1 calc R U . . .
C45A C 0.51170(17) 0.6605(5) 0.61725(18) 0.0595(19) Uani 1 1 d . . . . .
H45A H 0.510347 0.648309 0.641384 0.071 Uiso 1 1 calc R U . . .
H45B H 0.531316 0.672983 0.616516 0.071 Uiso 1 1 calc R U . . .
C46A C 0.46635(17) 0.7362(6) 0.6122(2) 0.067(2) Uani 1 1 d . . . . .
H46A H 0.457637 0.681015 0.602035 0.101 Uiso 1 1 calc R U . . .
H46B H 0.466877 0.735297 0.637024 0.101 Uiso 1 1 calc R U . . .
H46C H 0.455677 0.788160 0.602172 0.101 Uiso 1 1 calc R U . . .
C47A C 0.6034(2) 0.9985(6) 0.4142(2) 0.086(3) Uani 1 1 d . . . . .
H47A H 0.605714 0.970935 0.392529 0.129 Uiso 1 1 calc R U . . .
H47B H 0.585570 1.029424 0.411125 0.129 Uiso 1 1 calc R U . . .
H47C H 0.618312 1.041862 0.421455 0.129 Uiso 1 1 calc R U . . .
C48A C 0.60777(19) 0.2192(5) 0.4536(2) 0.066(2) Uani 1 1 d . . . . .
H48A H 0.589637 0.199583 0.457502 0.098 Uiso 1 1 calc R U . . .
H48B H 0.607792 0.220334 0.428903 0.098 Uiso 1 1 calc R U . . .
H48C H 0.621979 0.177522 0.464788 0.098 Uiso 1 1 calc R U . . .
O1B O 0.78210(14) 0.2462(6) 0.72282(19) 0.104(2) Uani 1 1 d . . . . .
O2B O 0.65221(13) 0.2690(5) 0.76944(14) 0.0791(17) Uani 1 1 d . . . . .
O3B O 0.6178(2) 0.2207(9) 0.8211(3) 0.149(4) Uani 1 1 d . . . . .
O4B O 0.6619(2) 0.6608(9) 0.8515(2) 0.153(4) Uani 1 1 d . . . . .
O5B O 0.67784(14) 0.5727(5) 0.78697(16) 0.0909(19) Uani 1 1 d . . . . .
O6B O 0.80133(15) 0.4841(7) 0.73025(19) 0.114(3) Uani 1 1 d . . . . .
N1B N 0.74308(14) 0.3706(5) 0.63624(16) 0.0663(18) Uani 1 1 d . . . . .
H12 H 0.732401 0.378776 0.655129 0.080 Uiso 1 1 calc R U . . .
C2B C 0.7407(3) 0.2722(8) 0.6257(3) 0.098(3) Uani 1 1 d . . . . .
H2BA H 0.749813 0.262936 0.605740 0.118 Uiso 1 1 calc R U . . .
H2BB H 0.720978 0.256119 0.618744 0.118 Uiso 1 1 calc R U . . .
C3B C 0.7542(2) 0.2106(7) 0.6553(2) 0.087(3) Uani 1 1 d . . . . .
H3BA H 0.752040 0.147263 0.647776 0.104 Uiso 1 1 calc R U . . .
H3BB H 0.774229 0.223790 0.661105 0.104 Uiso 1 1 calc R U . . .
N4B N 0.74199(15) 0.2226(5) 0.68559(18) 0.0709(19) Uani 1 1 d . . . . .
H42 H 0.723902 0.219971 0.683295 0.085 Uiso 1 1 calc R U . . .
C5B C 0.75680(19) 0.2375(6) 0.7166(2) 0.069(2) Uani 1 1 d . . . . .
C6B C 0.74063(16) 0.2426(5) 0.7451(2) 0.0600(19) Uani 1 1 d . . . . .
N7B N 0.71341(13) 0.2586(4) 0.73578(15) 0.0586(16) Uani 1 1 d . . . . .
C8B C 0.75357(18) 0.2318(6) 0.7789(2) 0.071(2) Uani 1 1 d . . . . .
H8B H 0.772956 0.222711 0.784562 0.085 Uiso 1 1 calc R U . . .
C9B C 0.7378(2) 0.2346(6) 0.8038(2) 0.077(2) Uani 1 1 d . . . . .
H9B H 0.746199 0.225894 0.827095 0.092 Uiso 1 1 calc R U . . .
C10B C 0.7097(2) 0.2502(7) 0.7952(2) 0.076(2) Uani 1 1 d . . . . .
H10B H 0.698365 0.252091 0.812166 0.092 Uiso 1 1 calc R U . . .
C11B C 0.69868(17) 0.2629(6) 0.76080(19) 0.062(2) Uani 1 1 d . . . . .
C12B C 0.66878(17) 0.2851(6) 0.7501(2) 0.066(2) Uani 1 1 d . . . . .
N13B N 0.66179(15) 0.3248(5) 0.71976(17) 0.073(2) Uani 1 1 d . . . . .
H132 H 0.674626 0.333702 0.707377 0.087 Uiso 1 1 calc R U . . .
C14B C 0.6338(2) 0.3542(8) 0.7063(3) 0.095(4) Uani 1 1 d . . . . .
H14C H 0.633810 0.388910 0.685038 0.113 Uiso 1 1 calc R U . . .
H14D H 0.627711 0.395073 0.723107 0.113 Uiso 1 1 calc R U . . .
C15B C 0.6133(2) 0.2798(9) 0.6985(2) 0.095(3) Uani 1 1 d . . . . .
H15C H 0.622239 0.228097 0.689345 0.115 Uiso 1 1 calc R U . . .
H15D H 0.597818 0.299839 0.680578 0.115 Uiso 1 1 calc R U . . .
N16B N 0.60197(17) 0.2496(6) 0.7294(2) 0.089(2) Uani 1 1 d . . . . .
H162 H 0.616990 0.258737 0.749772 0.107 Uiso 1 1 calc R U . . .
C17B C 0.5778(2) 0.3047(9) 0.7354(3) 0.105(4) Uani 1 1 d . . . . .
H17C H 0.560812 0.283251 0.720198 0.126 Uiso 1 1 calc R U . . .
H17D H 0.580705 0.368183 0.729587 0.126 Uiso 1 1 calc R U . . .
C18B C 0.5742(3) 0.2981(11) 0.7726(4) 0.126(5) Uani 1 1 d . . . . .
H18C H 0.556462 0.325815 0.775084 0.151 Uiso 1 1 calc R U . . .
H18D H 0.573745 0.234181 0.779190 0.151 Uiso 1 1 calc R U . . .
N19B N 0.5966(2) 0.3428(9) 0.7951(3) 0.115(3) Uani 1 1 d . . . . .
H192 H 0.596970 0.401751 0.794111 0.138 Uiso 1 1 calc R U . . .
C20B C 0.6169(3) 0.3031(12) 0.8175(3) 0.113(5) Uani 1 1 d . . . . .
C21B C 0.6384(3) 0.3627(13) 0.8365(3) 0.105(4) Uani 1 1 d . . . . .
N22B N 0.6344(2) 0.4486(10) 0.8310(2) 0.105(3) Uani 1 1 d . . . . .
C23B C 0.6618(3) 0.3266(13) 0.8578(4) 0.136(6) Uani 1 1 d . . . . .
H23B H 0.664301 0.264000 0.861581 0.163 Uiso 1 1 calc R U . . .
C24B C 0.6815(4) 0.392(2) 0.8734(3) 0.164(10) Uani 1 1 d . . . . .
H24B H 0.698235 0.374008 0.887716 0.196 Uiso 1 1 calc R U . . .
C25B C 0.6756(4) 0.4793(16) 0.8673(3) 0.138(6) Uani 1 1 d . . . . .
H25B H 0.688090 0.522746 0.878717 0.166 Uiso 1 1 calc R U . . .
C26B C 0.6528(3) 0.5084(16) 0.8459(3) 0.129(6) Uani 1 1 d . . . . .
C27B C 0.6461(3) 0.6022(13) 0.8377(3) 0.109(4) Uani 1 1 d . . . . .
N28B N 0.6228(2) 0.6160(9) 0.8154(2) 0.110(3) Uani 1 1 d . . . . .
H282 H 0.612560 0.569096 0.807996 0.132 Uiso 1 1 calc R U . . .
C29B C 0.6131(3) 0.7039(11) 0.8026(3) 0.120(5) Uani 1 1 d . . . . .
H29C H 0.622610 0.750544 0.818195 0.145 Uiso 1 1 calc R U . . .
H29D H 0.593070 0.708681 0.802531 0.145 Uiso 1 1 calc R U . . .
C30B C 0.61837(19) 0.7213(8) 0.7665(3) 0.091(3) Uani 1 1 d . . . . .
H30C H 0.610799 0.670950 0.751325 0.109 Uiso 1 1 calc R U . . .
H30D H 0.608693 0.776782 0.757337 0.109 Uiso 1 1 calc R U . . .
N31B N 0.64870(16) 0.7307(6) 0.7663(2) 0.081(2) Uani 1 1 d . . . . .
H312 H 0.658612 0.681312 0.780528 0.097 Uiso 1 1 calc R U . . .
C32B C 0.65448(19) 0.7215(7) 0.7304(3) 0.081(3) Uani 1 1 d . . . . .
H32C H 0.672302 0.750773 0.729197 0.097 Uiso 1 1 calc R U . . .
H32D H 0.639828 0.752602 0.714214 0.097 Uiso 1 1 calc R U . . .
C33B C 0.65565(18) 0.6241(7) 0.7199(2) 0.075(2) Uani 1 1 d . . . . .
H33C H 0.641403 0.590143 0.729203 0.090 Uiso 1 1 calc R U . . .
H33D H 0.651079 0.620264 0.694639 0.090 Uiso 1 1 calc R U . . .
N34B N 0.68244(14) 0.5820(5) 0.73166(17) 0.0692(19) Uani 1 1 d . . . . .
H342 H 0.693053 0.571103 0.716576 0.083 Uiso 1 1 calc R U . . .
C35B C 0.69148(19) 0.5593(6) 0.7640(2) 0.069(2) Uani 1 1 d . . . . .
C36B C 0.71998(18) 0.5204(6) 0.7726(2) 0.066(2) Uani 1 1 d . . . . .
N37B N 0.73416(14) 0.5179(5) 0.74729(16) 0.0630(17) Uani 1 1 d . . . . .
C38B C 0.7309(2) 0.4953(7) 0.8058(3) 0.088(3) Uani 1 1 d . . . . .
H38B H 0.720033 0.498369 0.823228 0.106 Uiso 1 1 calc R U . . .
C39B C 0.7582(3) 0.4654(7) 0.8131(2) 0.089(3) Uani 1 1 d . . . . .
H39B H 0.766291 0.446874 0.835574 0.107 Uiso 1 1 calc R U . . .
C40B C 0.7734(2) 0.4631(7) 0.7867(2) 0.086(3) Uani 1 1 d . . . . .
H40B H 0.792075 0.443414 0.790932 0.103 Uiso 1 1 calc R U . . .
C41B C 0.76067(19) 0.4902(6) 0.7543(2) 0.072(2) Uani 1 1 d . . . . .
C42B C 0.77630(18) 0.4911(6) 0.7255(2) 0.071(2) Uani 1 1 d . . . . .
N43B N 0.76036(14) 0.5003(5) 0.69474(17) 0.0695(18) Uani 1 1 d . . . . .
H432 H 0.742444 0.507172 0.693343 0.083 Uiso 1 1 calc R U . . .
C44B C 0.77178(19) 0.4995(7) 0.6631(2) 0.076(2) Uani 1 1 d . . . . .
H44C H 0.791147 0.520720 0.667969 0.091 Uiso 1 1 calc R U . . .
H44D H 0.760996 0.540367 0.646067 0.091 Uiso 1 1 calc R U . . .
C45B C 0.7706(2) 0.4029(9) 0.6485(3) 0.100(4) Uani 1 1 d . . . . .
H45C H 0.781033 0.401131 0.629447 0.120 Uiso 1 1 calc R U . . .
H45D H 0.779932 0.361828 0.666606 0.120 Uiso 1 1 calc R U . . .
C46B C 0.7286(2) 0.4233(9) 0.6060(3) 0.108(4) Uani 1 1 d . . . . .
H46D H 0.709989 0.399226 0.598498 0.162 Uiso 1 1 calc R U . . .
H46E H 0.727441 0.486332 0.612572 0.162 Uiso 1 1 calc R U . . .
H46F H 0.739022 0.418649 0.587318 0.162 Uiso 1 1 calc R U . . .
C47B C 0.5958(3) 0.1512(9) 0.7274(4) 0.128(5) Uani 1 1 d . . . . .
H47D H 0.612237 0.118425 0.723462 0.192 Uiso 1 1 calc R U . . .
H47E H 0.590817 0.131071 0.748876 0.192 Uiso 1 1 calc R U . . .
H47F H 0.580482 0.139634 0.708386 0.192 Uiso 1 1 calc R U . . .
C48B C 0.6596(2) 0.8178(9) 0.7815(4) 0.125(5) Uani 1 1 d . . . . .
H48D H 0.679383 0.822054 0.781013 0.188 Uiso 1 1 calc R U . . .
H48E H 0.649829 0.867333 0.768236 0.188 Uiso 1 1 calc R U . . .
H48F H 0.656779 0.821402 0.805235 0.188 Uiso 1 1 calc R U . . .
O1W O 0.55922(13) 0.9312(4) 0.56732(15) 0.0759(16) Uani 1 1 d . . . . .
H1W1 H 0.564730 0.884580 0.580060 0.091 Uiso 1 1 d . U . . .
H1W2 H 0.568940 0.962850 0.583670 0.091 Uiso 1 1 d . U . . .
O2W O 0.64995(13) 0.5938(4) 0.44719(14) 0.0796(17) Uani 1 1 d . . . . .
H2W1 H 0.648270 0.577420 0.467680 0.096 Uiso 1 1 d . U . . .
H2W2 H 0.666500 0.616330 0.452700 0.096 Uiso 1 1 d . U . . .
O3W O 0.69668(11) 0.3902(4) 0.66796(14) 0.0659(14) Uani 1 1 d . . . . .
H3W1 H 0.699830 0.447280 0.668380 0.079 Uiso 1 1 d . U . . .
H3W2 H 0.683120 0.358830 0.657090 0.079 Uiso 1 1 d . U . . .
O4W O 0.68634(14) 0.1508(4) 0.66121(17) 0.0879(19) Uani 1 1 d . . . . .
H4W1 H 0.675860 0.195170 0.652560 0.105 Uiso 1 1 d . U . . .
H4W2 H 0.679050 0.129370 0.677860 0.105 Uiso 1 1 d . U . . .
O5W O 0.5245(3) 0.8864(9) 0.3657(3) 0.175(5) Uani 1 1 d . . . . .
H5W1 H 0.532600 0.880730 0.386870 0.210 Uiso 1 1 d . U . . .
H5W2 H 0.536210 0.892020 0.351630 0.210 Uiso 1 1 d . U . . .
O6W O 0.5643(5) 0.9058(12) 0.3171(4) 0.255(9) Uani 1 1 d . . . . .
O7W O 0.5931(3) 0.1614(6) 0.3649(3) 0.177(5) Uani 1 1 d . . . . .
H7W1 H 0.592790 0.218340 0.370210 0.213 Uiso 1 1 d . U . . .
H7W2 H 0.611080 0.150720 0.366340 0.213 Uiso 1 1 d . U . . .
O8W O 0.66652(14) 0.8575(4) 0.62074(19) 0.0892(19) Uani 1 1 d . . . . .
H8W1 H 0.650300 0.863800 0.625870 0.107 Uiso 1 1 d . U . . .
H8W2 H 0.663550 0.849080 0.598470 0.107 Uiso 1 1 d . U . . .
O9W O 0.5702(2) 0.7150(6) 0.5413(2) 0.133(3) Uani 1 1 d . . . . .
O10W O 0.66279(18) 1.0801(6) 0.7155(3) 0.126(3) Uani 1 1 d . . . . .
H101 H 0.673490 1.050420 0.731890 0.151 Uiso 1 1 d . U . . .
H102 H 0.650600 1.036820 0.712500 0.151 Uiso 1 1 d . U . . .
O11W O 0.68726(18) 0.2873(6) 0.5471(3) 0.125(3) Uani 1 1 d . . . . .
H111 H 0.688170 0.344000 0.541580 0.149 Uiso 1 1 d . U . . .
H112 H 0.700000 0.256590 0.539620 0.149 Uiso 1 1 d . U . . .
O12W O 0.6568(2) 1.0177(6) 0.5444(3) 0.146(4) Uani 1 1 d . . . . .
H121 H 0.656540 0.959170 0.545590 0.175 Uiso 1 1 d . U . . .
H122 H 0.640090 1.037050 0.545800 0.175 Uiso 1 1 d . U . . .
O13W O 0.58153(16) 0.5186(6) 0.77037(18) 0.106(2) Uani 1 1 d . . . . .
H133 H 0.584530 0.522390 0.749460 0.127 Uiso 1 1 d . U . . .
H134 H 0.563580 0.516110 0.765540 0.127 Uiso 1 1 d . U . . .
O14W O 0.5468(3) 1.0676(8) 0.6497(3) 0.171(4) Uani 1 1 d . . . . .
H141 H 0.562270 1.062700 0.642610 0.206 Uiso 1 1 d . U . . .
H142 H 0.538340 1.116360 0.654010 0.206 Uiso 1 1 d . U . . .
O15W O 0.65736(17) 0.8308(5) 0.5486(2) 0.106(2) Uani 1 1 d . . . . .
H151 H 0.671840 0.822770 0.539350 0.127 Uiso 1 1 d . U . . .
H152 H 0.645510 0.790310 0.539380 0.127 Uiso 1 1 d . U . . .
O16W O 0.5952(4) 1.0493(8) 0.6263(6) 0.287(12) Uani 1 1 d . . . . .
H163 H 0.602420 0.996140 0.630400 0.345 Uiso 1 1 d . U . . .
H164 H 0.600250 1.101030 0.619670 0.345 Uiso 1 1 d . U . . .
O17W O 0.7047(3) 0.8073(11) 0.5201(4) 0.196(5) Uani 1 1 d . . . . .
H171 H 0.704290 0.766540 0.503520 0.236 Uiso 1 1 d . U . . .
H172 H 0.709220 0.847370 0.506120 0.236 Uiso 1 1 d . U . . .
O18W O 0.6251(3) 0.9471(11) 0.7054(4) 0.221(7) Uani 1 1 d . . . . .
H181 H 0.622120 0.926030 0.684960 0.265 Uiso 1 1 d . U . . .
H182 H 0.612540 0.942700 0.718650 0.265 Uiso 1 1 d . U . . .
O19W O 0.7026(3) 0.6732(16) 0.4644(4) 0.263(10) Uani 1 1 d . . . . .
H193 H 0.710560 0.618080 0.473540 0.316 Uiso 1 1 d . U . . .
H194 H 0.717810 0.661650 0.454960 0.316 Uiso 1 1 d . U . . .
O20W O 0.68967(16) 1.0252(5) 0.61064(19) 0.099(2) Uani 1 1 d . . . . .
H201 H 0.688460 1.064230 0.626640 0.119 Uiso 1 1 d . U . . .
H202 H 0.682370 0.973630 0.613860 0.119 Uiso 1 1 d . U . . .
O21W O 0.61966(18) 0.7048(5) 0.5201(2) 0.115(3) Uani 1 1 d . . . . .
H211 H 0.627340 0.653050 0.517580 0.172 Uiso 1 1 d . U . . .
O22W O 0.5854(4) 0.9321(9) 0.7479(6) 0.268(10) Uani 1 1 d . . . . .
O23W O 0.7003(3) 0.7330(13) 0.9015(5) 0.255(9) Uani 1 1 d . . . . .
O24W O 0.5172(2) 0.2347(8) 0.6647(3) 0.164(5) Uani 1 1 d . . . . .
O25W O 0.6053(2) 1.0811(8) 0.5489(4) 0.191(6) Uani 1 1 d . . . . .
O26W O 0.8446(3) 0.5789(9) 0.6943(4) 0.192(5) Uani 1 1 d . . . . .
O27W O 0.7420(3) 0.9865(15) 0.5991(3) 0.235(8) Uani 1 1 d . . . . .
O28W O 0.6075(6) 0.978(2) 0.8066(7) 0.194(11) Uani 0.5 1 d . . P . .
O29W O 0.5469(5) 0.7778(13) 0.7375(7) 0.186(12) Uani 0.5 1 d . . P . .
O30W O 0.8303(5) 0.5382(15) 0.6270(6) 0.167(10) Uani 0.5 1 d . . P . .
O31W O 0.7887(5) 0.647(2) 0.5864(7) 0.202(13) Uani 0.5 1 d . . P . .
O32W O 0.7269(6) 0.186(2) 0.5232(11) 0.27(2) Uani 0.5 1 d . . P . .
O33W O 0.6463(7) 0.872(2) 0.8686(9) 0.253(19) Uani 0.5 1 d . . P . .
O34W O 0.7657(4) 1.1008(17) 0.5615(5) 0.162(9) Uani 0.5 1 d . . P . .
O35W O 0.5318(7) 0.901(3) 0.2590(7) 0.242(15) Uani 0.5 1 d . . P . .
O36W O 0.5383(7) 0.988(2) 0.7088(7) 0.218(14) Uani 0.5 1 d . . P . .
O37W O 0.8300(7) 0.382(2) 0.5804(14) 0.29(2) Uani 0.5 1 d . . P . .
O38W O 0.5017(8) 0.882(3) 0.7137(7) 0.27(2) Uani 0.5 1 d . . P . .
O39W O 0.4772(8) 0.776(3) 0.7055(9) 0.246(15) Uani 0.5 1 d . U P . .
O40W O 0.5022(5) 0.317(3) 0.7269(7) 0.230(17) Uani 0.5 1 d . . P . .
O41W O 0.4973(4) 0.629(3) 0.6985(4) 0.243(19) Uani 0.5 1 d . . P . .
O42W O 0.7805(4) 0.5623(12) 0.5226(5) 0.130(6) Uani 0.5 1 d . . P . .
O43W O 0.7270(5) 0.5016(17) 0.4951(7) 0.188(12) Uani 0.5 1 d . . P . .
O44W O 0.8167(7) 0.434(2) 0.5131(10) 0.219(13) Uani 0.5 1 d . . P . .
O45W O 0.8352(8) 0.381(3) 0.4959(10) 0.240(14) Uani 0.5 1 d . U P . .
O46W O 0.5394(6) 1.0657(15) 0.3346(5) 0.174(10) Uani 0.5 1 d . . P . .
O47W O 0.5014(13) 0.202(2) 0.7227(10) 0.23(3) Uani 0.3 1 d . . P . .
O48W O 0.4780(9) 0.508(3) 0.7457(13) 0.198(17) Uani 0.3 1 d . U P . .
O1S O 0.7545(5) 0.701(2) 0.6095(7) 0.160(12) Uani 0.5 1 d . . P . .
O1S' O 0.7486(4) 0.8514(17) 0.5675(6) 0.155(8) Uani 0.5 1 d . . P . .
C1S C 0.7426(6) 0.7612(17) 0.5976(8) 0.226(15) 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
P1 O12 1.486(6) . ?
P1 O13 1.487(7) . ?
P1 O14 1.552(7) . ?
P1 O11 1.605(5) . ?
P2 O23 1.485(6) . ?
P2 O22 1.487(6) . ?
P2 O24 1.558(6) . ?
P2 O21 1.605(5) . ?
P3 O32 1.493(6) . ?
P3 O33 1.495(6) . ?
P3 O34 1.542(6) . ?
P3 O31 1.607(5) . ?
P4 O42 1.483(6) . ?
P4 O43 1.502(6) . ?
P4 O44 1.560(6) . ?
P4 O41 1.609(5) . ?
P5 O53 1.490(6) . ?
P5 O52 1.494(5) . ?
P5 O54 1.572(6) . ?
P5 O51 1.617(5) . ?
P6 O62 1.479(5) . ?
P6 O63 1.503(6) . ?
P6 O64 1.570(6) . ?
P6 O61 1.597(5) . ?
O11 C1 1.414(8) . ?
O14 H14O 0.8400 . ?
O21 C2 1.437(8) . ?
O24 H24O 1.07(8) . ?
O31 C3 1.424(8) . ?
O34 H34O 0.8400 . ?
O41 C4 1.414(8) . ?
O44 H44O 0.8400 . ?
O51 C5 1.432(8) . ?
O54 H54O 0.8400 . ?
O61 C6 1.435(8) . ?
O64 H64O 0.8400 . ?
C1 C6 1.526(10) . ?
C1 C2 1.528(10) . ?
C1 H1 1.0000 . ?
C2 C3 1.548(10) . ?
C2 H2 1.0000 . ?
C3 C4 1.510(10) . ?
C3 H3 1.0000 . ?
C4 C5 1.520(10) . ?
C4 H4 1.0000 . ?
C5 C6 1.515(10) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
O1A C5A 1.231(9) . ?
O2A C12A 1.240(9) . ?
O3A C20A 1.240(10) . ?
O4A C27A 1.206(10) . ?
O5A C35A 1.249(8) . ?
O6A C42A 1.239(8) . ?
N1A C46A 1.487(10) . ?
N1A C2A 1.495(10) . ?
N1A C45A 1.497(9) . ?
N1A H11 1.0000 . ?
C2A C3A 1.528(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A N4A 1.451(10) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
N4A C5A 1.340(10) . ?
N4A H41 0.8800 . ?
C5A C6A 1.508(11) . ?
C6A N7A 1.342(10) . ?
C6A C8A 1.373(11) . ?
N7A C11A 1.341(9) . ?
C8A C9A 1.381(12) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.349(12) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.389(11) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.479(11) . ?
C12A N13A 1.335(10) . ?
N13A C14A 1.447(10) . ?
N13A H131 0.8800 . ?
C14A C15A 1.510(11) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A N16A 1.501(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
N16A C17A 1.501(11) . ?
N16A C47A 1.529(11) . ?
N16A H161 1.0000 . ?
C17A C18A 1.516(13) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A N19A 1.446(11) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
N19A C20A 1.307(12) . ?
N19A H191 0.8800 . ?
C20A C21A 1.507(12) . ?
C21A N22A 1.336(10) . ?
C21A C23A 1.400(13) . ?
N22A C26A 1.333(10) . ?
C23A C24A 1.386(14) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.368(13) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.393(12) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.524(11) . ?
C27A N28A 1.343(10) . ?
N28A C29A 1.444(10) . ?
N28A H281 0.8800 . ?
C29A C30A 1.532(11) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A N31A 1.498(9) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
N31A C48A 1.492(9) . ?
N31A C32A 1.517(9) . ?
N31A H311 1.0000 . ?
C32A C33A 1.507(11) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A N34A 1.452(9) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
N34A C35A 1.328(9) . ?
N34A H341 0.8800 . ?
C35A C36A 1.486(9) . ?
C36A N37A 1.353(9) . ?
C36A C38A 1.389(10) . ?
N37A C41A 1.319(9) . ?
C38A C39A 1.390(10) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.367(10) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.386(10) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.505(10) . ?
C42A N43A 1.330(9) . ?
N43A C44A 1.458(9) . ?
N43A H431 0.8800 . ?
C44A C45A 1.518(11) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
O1B C5B 1.232(11) . ?
O2B C12B 1.242(10) . ?
O3B C20B 1.237(17) . ?
O4B C27B 1.230(17) . ?
O5B C35B 1.244(10) . ?
O6B C42B 1.217(11) . ?
N1B C45B 1.437(13) . ?
N1B C46B 1.499(12) . ?
N1B C2B 1.524(13) . ?
N1B H12 1.0000 . ?
C2B C3B 1.544(14) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B N4B 1.452(11) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
N4B C5B 1.331(11) . ?
N4B H42 0.8800 . ?
C5B C6B 1.501(12) . ?
C6B N7B 1.345(10) . ?
C6B C8B 1.383(11) . ?
N7B C11B 1.336(10) . ?
C8B C9B 1.367(13) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.385(13) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.388(11) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.493(12) . ?
C12B N13B 1.331(10) . ?
N13B C14B 1.453(11) . ?
N13B H132 0.8800 . ?
C14B C15B 1.493(16) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B N16B 1.506(13) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
N16B C47B 1.498(15) . ?
N16B C17B 1.501(13) . ?
N16B H162 1.0000 . ?
C17B C18B 1.524(17) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B N19B 1.448(17) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
N19B C20B 1.345(16) . ?
N19B H192 0.8800 . ?
C20B C21B 1.48(2) . ?
C21B N22B 1.307(17) . ?
C21B C23B 1.406(19) . ?
N22B C26B 1.330(19) . ?
C23B C24B 1.43(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.35(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.35(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.46(2) . ?
C27B N28B 1.331(16) . ?
N28B C29B 1.453(18) . ?
N28B H282 0.8800 . ?
C29B C30B 1.527(16) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B N31B 1.502(12) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
N31B C48B 1.490(13) . ?
N31B C32B 1.508(12) . ?
N31B H312 1.0000 . ?
C32B C33B 1.514(13) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B N34B 1.459(11) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
N34B C35B 1.325(11) . ?
N34B H342 0.8800 . ?
C35B C36B 1.499(13) . ?
C36B N37B 1.326(10) . ?
C36B C38B 1.380(13) . ?
N37B C41B 1.349(11) . ?
C38B C39B 1.398(15) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.395(15) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.384(13) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.494(13) . ?
C42B N43B 1.332(11) . ?
N43B C44B 1.468(11) . ?
N43B H432 0.8800 . ?
C44B C45B 1.550(15) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
O1W H1W1 0.8729 . ?
O1W H1W2 0.8712 . ?
O2W H2W1 0.8684 . ?
O2W H2W2 0.8717 . ?
O3W H3W1 0.8642 . ?
O3W H3W2 0.8635 . ?
O4W H4W1 0.8704 . ?
O4W H4W2 0.8694 . ?
O5W H5W1 0.8666 . ?
O5W H5W2 0.8766 . ?
O7W H7W1 0.8750 . ?
O7W H7W2 0.8917 . ?
O8W H8W1 0.8656 . ?
O8W H8W2 0.8787 . ?
O10W H101 0.8779 . ?
O10W H102 0.8751 . ?
O11W H111 0.8758 . ?
O11W H112 0.8718 . ?
O12W H121 0.8734 . ?
O12W H122 0.8823 . ?
O13W H133 0.8717 . ?
O13W H134 0.8705 . ?
O14W H141 0.8626 . ?
O14W H142 0.8705 . ?
O15W H151 0.8685 . ?
O15W H152 0.8722 . ?
O16W H163 0.8718 . ?
O16W H164 0.8657 . ?
O17W H171 0.8953 . ?
O17W H172 0.8734 . ?
O18W H181 0.8577 . ?
O18W H182 0.8850 . ?
O19W H193 0.9535 . ?
O19W H194 0.9148 . ?
O20W H201 0.8721 . ?
O20W H202 0.8681 . ?
O21W H211 0.8728 . ?
O40W O47W 1.72(5) . ?
O44W O45W 1.47(4) . ?
O1S C1S 1.12(3) . ?
O1S' C1S 1.86(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 P1 O13 116.3(4) . . ?
O12 P1 O14 107.4(4) . . ?
O13 P1 O14 111.8(4) . . ?
O12 P1 O11 110.7(3) . . ?
O13 P1 O11 105.1(3) . . ?
O14 P1 O11 104.9(3) . . ?
O23 P2 O22 118.9(3) . . ?
O23 P2 O24 110.0(3) . . ?
O22 P2 O24 107.7(3) . . ?
O23 P2 O21 109.8(3) . . ?
O22 P2 O21 103.2(3) . . ?
O24 P2 O21 106.4(3) . . ?
O32 P3 O33 117.2(4) . . ?
O32 P3 O34 112.9(4) . . ?
O33 P3 O34 105.1(4) . . ?
O32 P3 O31 109.9(3) . . ?
O33 P3 O31 105.6(3) . . ?
O34 P3 O31 105.2(3) . . ?
O42 P4 O43 117.0(3) . . ?
O42 P4 O44 113.0(3) . . ?
O43 P4 O44 105.9(3) . . ?
O42 P4 O41 110.6(3) . . ?
O43 P4 O41 105.1(3) . . ?
O44 P4 O41 104.2(3) . . ?
O53 P5 O52 116.7(3) . . ?
O53 P5 O54 106.1(3) . . ?
O52 P5 O54 114.5(3) . . ?
O53 P5 O51 107.1(3) . . ?
O52 P5 O51 109.6(3) . . ?
O54 P5 O51 101.5(3) . . ?
O62 P6 O63 117.7(4) . . ?
O62 P6 O64 112.1(3) . . ?
O63 P6 O64 104.6(4) . . ?
O62 P6 O61 109.5(3) . . ?
O63 P6 O61 107.9(3) . . ?
O64 P6 O61 104.2(3) . . ?
C1 O11 P1 121.0(4) . . ?
P1 O14 H14O 109.5 . . ?
C2 O21 P2 125.4(4) . . ?
P2 O24 H24O 112(4) . . ?
C3 O31 P3 122.9(4) . . ?
P3 O34 H34O 109.5 . . ?
C4 O41 P4 124.2(4) . . ?
P4 O44 H44O 109.5 . . ?
C5 O51 P5 120.5(4) . . ?
P5 O54 H54O 109.5 . . ?
C6 O61 P6 122.0(4) . . ?
P6 O64 H64O 109.5 . . ?
O11 C1 C6 109.6(6) . . ?
O11 C1 C2 111.4(6) . . ?
C6 C1 C2 108.9(5) . . ?
O11 C1 H1 109.0 . . ?
C6 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
O21 C2 C1 108.2(5) . . ?
O21 C2 C3 108.5(5) . . ?
C1 C2 C3 111.0(6) . . ?
O21 C2 H2 109.7 . . ?
C1 C2 H2 109.7 . . ?
C3 C2 H2 109.7 . . ?
O31 C3 C4 111.3(5) . . ?
O31 C3 C2 108.5(6) . . ?
C4 C3 C2 111.4(6) . . ?
O31 C3 H3 108.5 . . ?
C4 C3 H3 108.5 . . ?
C2 C3 H3 108.5 . . ?
O41 C4 C3 109.4(5) . . ?
O41 C4 C5 109.6(5) . . ?
C3 C4 C5 108.2(5) . . ?
O41 C4 H4 109.9 . . ?
C3 C4 H4 109.9 . . ?
C5 C4 H4 109.9 . . ?
O51 C5 C6 109.4(5) . . ?
O51 C5 C4 109.4(5) . . ?
C6 C5 C4 109.9(5) . . ?
O51 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
O61 C6 C5 111.6(6) . . ?
O61 C6 C1 109.6(5) . . ?
C5 C6 C1 107.8(5) . . ?
O61 C6 H6 109.3 . . ?
C5 C6 H6 109.3 . . ?
C1 C6 H6 109.3 . . ?
C46A N1A C2A 113.4(6) . . ?
C46A N1A C45A 112.3(6) . . ?
C2A N1A C45A 110.0(6) . . ?
C46A N1A H11 106.9 . . ?
C2A N1A H11 106.9 . . ?
C45A N1A H11 106.9 . . ?
N1A C2A C3A 111.3(6) . . ?
N1A C2A H2AA 109.4 . . ?
C3A C2A H2AA 109.4 . . ?
N1A C2A H2AB 109.4 . . ?
C3A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
N4A C3A C2A 111.1(6) . . ?
N4A C3A H3AA 109.4 . . ?
C2A C3A H3AA 109.4 . . ?
N4A C3A H3AB 109.4 . . ?
C2A C3A H3AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
C5A N4A C3A 122.2(7) . . ?
C5A N4A H41 118.9 . . ?
C3A N4A H41 118.9 . . ?
O1A C5A N4A 124.4(7) . . ?
O1A C5A C6A 121.1(7) . . ?
N4A C5A C6A 114.5(7) . . ?
N7A C6A C8A 122.6(7) . . ?
N7A C6A C5A 116.8(7) . . ?
C8A C6A C5A 120.7(7) . . ?
C11A N7A C6A 117.9(6) . . ?
C6A C8A C9A 118.5(8) . . ?
C6A C8A H8A 120.7 . . ?
C9A C8A H8A 120.7 . . ?
C10A C9A C8A 119.8(8) . . ?
C10A C9A H9A 120.1 . . ?
C8A C9A H9A 120.1 . . ?
C9A C10A C11A 119.0(8) . . ?
C9A C10A H10A 120.5 . . ?
C11A C10A H10A 120.5 . . ?
N7A C11A C10A 122.1(7) . . ?
N7A C11A C12A 116.1(7) . . ?
C10A C11A C12A 121.8(7) . . ?
O2A C12A N13A 121.9(8) . . ?
O2A C12A C11A 121.6(7) . . ?
N13A C12A C11A 116.5(7) . . ?
C12A N13A C14A 124.1(7) . . ?
C12A N13A H131 117.9 . . ?
C14A N13A H131 117.9 . . ?
N13A C14A C15A 112.3(7) . . ?
N13A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
N13A C14A H14B 109.2 . . ?
C15A C14A H14B 109.2 . . ?
H14A C14A H14B 107.9 . . ?
N16A C15A C14A 111.0(7) . . ?
N16A C15A H15A 109.4 . . ?
C14A C15A H15A 109.4 . . ?
N16A C15A H15B 109.4 . . ?
C14A C15A H15B 109.4 . . ?
H15A C15A H15B 108.0 . . ?
C15A N16A C17A 109.8(7) . . ?
C15A N16A C47A 109.3(6) . . ?
C17A N16A C47A 112.2(7) . . ?
C15A N16A H161 108.5 . . ?
C17A N16A H161 108.5 . . ?
C47A N16A H161 108.5 . . ?
N16A C17A C18A 114.3(8) . . ?
N16A C17A H17A 108.7 . . ?
C18A C17A H17A 108.7 . . ?
N16A C17A H17B 108.7 . . ?
C18A C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
N19A C18A C17A 114.6(8) . . ?
N19A C18A H18A 108.6 . . ?
C17A C18A H18A 108.6 . . ?
N19A C18A H18B 108.6 . . ?
C17A C18A H18B 108.6 . . ?
H18A C18A H18B 107.6 . . ?
C20A N19A C18A 120.9(8) . . ?
C20A N19A H191 119.5 . . ?
C18A N19A H191 119.5 . . ?
O3A C20A N19A 123.5(9) . . ?
O3A C20A C21A 120.5(9) . . ?
N19A C20A C21A 116.0(8) . . ?
N22A C21A C23A 122.6(8) . . ?
N22A C21A C20A 116.4(8) . . ?
C23A C21A C20A 120.9(8) . . ?
C26A N22A C21A 118.5(7) . . ?
C24A C23A C21A 117.6(8) . . ?
C24A C23A H23A 121.2 . . ?
C21A C23A H23A 121.2 . . ?
C25A C24A C23A 120.2(9) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C24A C25A C26A 118.4(9) . . ?
C24A C25A H25A 120.8 . . ?
C26A C25A H25A 120.8 . . ?
N22A C26A C25A 122.7(7) . . ?
N22A C26A C27A 117.6(7) . . ?
C25A C26A C27A 119.7(8) . . ?
O4A C27A N28A 125.1(7) . . ?
O4A C27A C26A 120.9(8) . . ?
N28A C27A C26A 113.9(7) . . ?
C27A N28A C29A 122.8(7) . . ?
C27A N28A H281 118.6 . . ?
C29A N28A H281 118.6 . . ?
N28A C29A C30A 111.7(6) . . ?
N28A C29A H29A 109.3 . . ?
C30A C29A H29A 109.3 . . ?
N28A C29A H29B 109.3 . . ?
C30A C29A H29B 109.3 . . ?
H29A C29A H29B 107.9 . . ?
N31A C30A C29A 112.0(6) . . ?
N31A C30A H30A 109.2 . . ?
C29A C30A H30A 109.2 . . ?
N31A C30A H30B 109.2 . . ?
C29A C30A H30B 109.2 . . ?
H30A C30A H30B 107.9 . . ?
C48A N31A C30A 113.4(6) . . ?
C48A N31A C32A 110.7(6) . . ?
C30A N31A C32A 110.7(5) . . ?
C48A N31A H311 107.3 . . ?
C30A N31A H311 107.3 . . ?
C32A N31A H311 107.3 . . ?
C33A C32A N31A 113.1(6) . . ?
C33A C32A H32A 109.0 . . ?
N31A C32A H32A 109.0 . . ?
C33A C32A H32B 109.0 . . ?
N31A C32A H32B 109.0 . . ?
H32A C32A H32B 107.8 . . ?
N34A C33A C32A 114.7(6) . . ?
N34A C33A H33A 108.6 . . ?
C32A C33A H33A 108.6 . . ?
N34A C33A H33B 108.6 . . ?
C32A C33A H33B 108.6 . . ?
H33A C33A H33B 107.6 . . ?
C35A N34A C33A 122.5(6) . . ?
C35A N34A H341 118.8 . . ?
C33A N34A H341 118.8 . . ?
O5A C35A N34A 123.6(6) . . ?
O5A C35A C36A 118.9(6) . . ?
N34A C35A C36A 117.5(6) . . ?
N37A C36A C38A 123.0(6) . . ?
N37A C36A C35A 116.5(6) . . ?
C38A C36A C35A 120.3(6) . . ?
C41A N37A C36A 117.2(6) . . ?
C36A C38A C39A 118.3(7) . . ?
C36A C38A H38A 120.9 . . ?
C39A C38A H38A 120.9 . . ?
C40A C39A C38A 118.5(6) . . ?
C40A C39A H39A 120.8 . . ?
C38A C39A H39A 120.8 . . ?
C39A C40A C41A 119.5(7) . . ?
C39A C40A H40A 120.2 . . ?
C41A C40A H40A 120.2 . . ?
N37A C41A C40A 123.3(7) . . ?
N37A C41A C42A 117.0(6) . . ?
C40A C41A C42A 119.7(6) . . ?
O6A C42A N43A 124.1(6) . . ?
O6A C42A C41A 120.2(6) . . ?
N43A C42A C41A 115.7(6) . . ?
C42A N43A C44A 121.9(6) . . ?
C42A N43A H431 119.0 . . ?
C44A N43A H431 119.0 . . ?
N43A C44A C45A 114.3(6) . . ?
N43A C44A H44A 108.7 . . ?
C45A C44A H44A 108.7 . . ?
N43A C44A H44B 108.7 . . ?
C45A C44A H44B 108.7 . . ?
H44A C44A H44B 107.6 . . ?
N1A C45A C44A 114.0(6) . . ?
N1A C45A H45A 108.8 . . ?
C44A C45A H45A 108.8 . . ?
N1A C45A H45B 108.8 . . ?
C44A C45A H45B 108.8 . . ?
H45A C45A H45B 107.7 . . ?
N1A C46A H46A 109.5 . . ?
N1A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
N1A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
N16A C47A H47A 109.5 . . ?
N16A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
N16A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
N31A C48A H48A 109.5 . . ?
N31A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
N31A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C45B N1B C46B 112.1(9) . . ?
C45B N1B C2B 115.8(8) . . ?
C46B N1B C2B 106.4(8) . . ?
C45B N1B H12 107.4 . . ?
C46B N1B H12 107.4 . . ?
C2B N1B H12 107.4 . . ?
N1B C2B C3B 111.3(8) . . ?
N1B C2B H2BA 109.4 . . ?
C3B C2B H2BA 109.4 . . ?
N1B C2B H2BB 109.4 . . ?
C3B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
N4B C3B C2B 111.8(7) . . ?
N4B C3B H3BA 109.3 . . ?
C2B C3B H3BA 109.3 . . ?
N4B C3B H3BB 109.3 . . ?
C2B C3B H3BB 109.3 . . ?
H3BA C3B H3BB 107.9 . . ?
C5B N4B C3B 123.2(8) . . ?
C5B N4B H42 118.4 . . ?
C3B N4B H42 118.4 . . ?
O1B C5B N4B 124.3(9) . . ?
O1B C5B C6B 120.2(8) . . ?
N4B C5B C6B 115.5(8) . . ?
N7B C6B C8B 123.1(8) . . ?
N7B C6B C5B 116.2(7) . . ?
C8B C6B C5B 120.7(7) . . ?
C11B N7B C6B 117.0(7) . . ?
C9B C8B C6B 118.5(8) . . ?
C9B C8B H8B 120.8 . . ?
C6B C8B H8B 120.8 . . ?
C8B C9B C10B 120.2(8) . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B H9B 119.9 . . ?
C9B C10B C11B 117.2(9) . . ?
C9B C10B H10B 121.4 . . ?
C11B C10B H10B 121.4 . . ?
N7B C11B C10B 124.0(8) . . ?
N7B C11B C12B 116.2(7) . . ?
C10B C11B C12B 119.7(8) . . ?
O2B C12B N13B 123.8(8) . . ?
O2B C12B C11B 120.5(7) . . ?
N13B C12B C11B 115.7(7) . . ?
C12B N13B C14B 122.5(7) . . ?
C12B N13B H132 118.7 . . ?
C14B N13B H132 118.7 . . ?
N13B C14B C15B 114.3(9) . . ?
N13B C14B H14C 108.7 . . ?
C15B C14B H14C 108.7 . . ?
N13B C14B H14D 108.7 . . ?
C15B C14B H14D 108.7 . . ?
H14C C14B H14D 107.6 . . ?
C14B C15B N16B 113.1(8) . . ?
C14B C15B H15C 109.0 . . ?
N16B C15B H15C 109.0 . . ?
C14B C15B H15D 109.0 . . ?
N16B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C47B N16B C17B 112.8(10) . . ?
C47B N16B C15B 110.4(10) . . ?
C17B N16B C15B 112.9(9) . . ?
C47B N16B H162 106.8 . . ?
C17B N16B H162 106.8 . . ?
C15B N16B H162 106.8 . . ?
N16B C17B C18B 110.7(10) . . ?
N16B C17B H17C 109.5 . . ?
C18B C17B H17C 109.5 . . ?
N16B C17B H17D 109.5 . . ?
C18B C17B H17D 109.5 . . ?
H17C C17B H17D 108.1 . . ?
N19B C18B C17B 111.1(11) . . ?
N19B C18B H18C 109.4 . . ?
C17B C18B H18C 109.4 . . ?
N19B C18B H18D 109.4 . . ?
C17B C18B H18D 109.4 . . ?
H18C C18B H18D 108.0 . . ?
C20B N19B C18B 126.4(15) . . ?
C20B N19B H192 116.8 . . ?
C18B N19B H192 116.8 . . ?
O3B C20B N19B 121.4(18) . . ?
O3B C20B C21B 122.0(16) . . ?
N19B C20B C21B 116.6(14) . . ?
N22B C21B C23B 123.8(16) . . ?
N22B C21B C20B 115.6(14) . . ?
C23B C21B C20B 120.6(17) . . ?
C21B N22B C26B 120.9(15) . . ?
C21B C23B C24B 114.6(18) . . ?
C21B C23B H23B 122.7 . . ?
C24B C23B H23B 122.7 . . ?
C25B C24B C23B 118.2(18) . . ?
C25B C24B H24B 120.9 . . ?
C23B C24B H24B 120.9 . . ?
C24B C25B C26B 123(2) . . ?
C24B C25B H25B 118.3 . . ?
C26B C25B H25B 118.3 . . ?
N22B C26B C25B 119(2) . . ?
N22B C26B C27B 115.8(15) . . ?
C25B C26B C27B 125(2) . . ?
O4B C27B N28B 125.8(18) . . ?
O4B C27B C26B 118.8(15) . . ?
N28B C27B C26B 115.4(15) . . ?
C27B N28B C29B 124.0(14) . . ?
C27B N28B H282 118.0 . . ?
C29B N28B H282 118.0 . . ?
N28B C29B C30B 112.4(10) . . ?
N28B C29B H29C 109.1 . . ?
C30B C29B H29C 109.1 . . ?
N28B C29B H29D 109.1 . . ?
C30B C29B H29D 109.1 . . ?
H29C C29B H29D 107.9 . . ?
N31B C30B C29B 111.2(9) . . ?
N31B C30B H30C 109.4 . . ?
C29B C30B H30C 109.4 . . ?
N31B C30B H30D 109.4 . . ?
C29B C30B H30D 109.4 . . ?
H30C C30B H30D 108.0 . . ?
C48B N31B C30B 111.4(8) . . ?
C48B N31B C32B 110.2(9) . . ?
C30B N31B C32B 110.9(7) . . ?
C48B N31B H312 108.1 . . ?
C30B N31B H312 108.1 . . ?
C32B N31B H312 108.1 . . ?
N31B C32B C33B 111.8(8) . . ?
N31B C32B H32C 109.3 . . ?
C33B C32B H32C 109.3 . . ?
N31B C32B H32D 109.3 . . ?
C33B C32B H32D 109.3 . . ?
H32C C32B H32D 107.9 . . ?
N34B C33B C32B 113.8(7) . . ?
N34B C33B H33C 108.8 . . ?
C32B C33B H33C 108.8 . . ?
N34B C33B H33D 108.8 . . ?
C32B C33B H33D 108.8 . . ?
H33C C33B H33D 107.7 . . ?
C35B N34B C33B 122.9(7) . . ?
C35B N34B H342 118.6 . . ?
C33B N34B H342 118.6 . . ?
O5B C35B N34B 122.6(9) . . ?
O5B C35B C36B 120.4(8) . . ?
N34B C35B C36B 116.9(7) . . ?
N37B C36B C38B 123.4(9) . . ?
N37B C36B C35B 116.1(7) . . ?
C38B C36B C35B 120.3(8) . . ?
C36B N37B C41B 118.4(7) . . ?
C36B C38B C39B 118.3(9) . . ?
C36B C38B H38B 120.9 . . ?
C39B C38B H38B 120.9 . . ?
C40B C39B C38B 118.9(9) . . ?
C40B C39B H39B 120.6 . . ?
C38B C39B H39B 120.6 . . ?
C41B C40B C39B 118.4(10) . . ?
C41B C40B H40B 120.8 . . ?
C39B C40B H40B 120.8 . . ?
N37B C41B C40B 122.6(9) . . ?
N37B C41B C42B 117.0(7) . . ?
C40B C41B C42B 120.4(9) . . ?
O6B C42B N43B 124.1(9) . . ?
O6B C42B C41B 122.1(8) . . ?
N43B C42B C41B 113.9(7) . . ?
C42B N43B C44B 122.0(7) . . ?
C42B N43B H432 119.0 . . ?
C44B N43B H432 119.0 . . ?
N43B C44B C45B 109.6(8) . . ?
N43B C44B H44C 109.8 . . ?
C45B C44B H44C 109.8 . . ?
N43B C44B H44D 109.8 . . ?
C45B C44B H44D 109.8 . . ?
H44C C44B H44D 108.2 . . ?
N1B C45B C44B 113.9(9) . . ?
N1B C45B H45C 108.8 . . ?
C44B C45B H45C 108.8 . . ?
N1B C45B H45D 108.8 . . ?
C44B C45B H45D 108.8 . . ?
H45C C45B H45D 107.7 . . ?
N1B C46B H46D 109.5 . . ?
N1B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
N1B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
N16B C47B H47D 109.5 . . ?
N16B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
N16B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
N31B C48B H48D 109.5 . . ?
N31B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
N31B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
H1W1 O1W H1W2 86.0 . . ?
H2W1 O2W H2W2 96.8 . . ?
H3W1 O3W H3W2 131.5 . . ?
H4W1 O4W H4W2 106.3 . . ?
H5W1 O5W H5W2 112.9 . . ?
H7W1 O7W H7W2 102.7 . . ?
H8W1 O8W H8W2 105.2 . . ?
H101 O10W H102 91.9 . . ?
H111 O11W H112 110.4 . . ?
H121 O12W H122 107.6 . . ?
H133 O13W H134 97.9 . . ?
H141 O14W H142 128.3 . . ?
H151 O15W H152 105.4 . . ?
H163 O16W H164 137.4 . . ?
H171 O17W H172 88.1 . . ?
H181 O18W H182 121.3 . . ?
H193 O19W H194 71.5 . . ?
H201 O20W H202 113.4 . . ?
O1S C1S O1S' 136(3) . . ?

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
O12 P1 O11 C1 -32.4(6) . . . . ?
O13 P1 O11 C1 -158.8(6) . . . . ?
O14 P1 O11 C1 83.2(6) . . . . ?
O23 P2 O21 C2 -34.4(6) . . . . ?
O22 P2 O21 C2 -162.1(5) . . . . ?
O24 P2 O21 C2 84.6(5) . . . . ?
O32 P3 O31 C3 -8.0(6) . . . . ?
O33 P3 O31 C3 -135.3(6) . . . . ?
O34 P3 O31 C3 113.9(6) . . . . ?
O42 P4 O41 C4 -1.7(6) . . . . ?
O43 P4 O41 C4 125.5(5) . . . . ?
O44 P4 O41 C4 -123.4(5) . . . . ?
O53 P5 O51 C5 -118.4(5) . . . . ?
O52 P5 O51 C5 9.1(6) . . . . ?
O54 P5 O51 C5 130.6(5) . . . . ?
O62 P6 O61 C6 -17.0(6) . . . . ?
O63 P6 O61 C6 112.2(6) . . . . ?
O64 P6 O61 C6 -137.0(5) . . . . ?
P1 O11 C1 C6 148.5(5) . . . . ?
P1 O11 C1 C2 -90.9(6) . . . . ?
P2 O21 C2 C1 114.0(6) . . . . ?
P2 O21 C2 C3 -125.4(5) . . . . ?
O11 C1 C2 O21 -58.4(7) . . . . ?
C6 C1 C2 O21 62.6(7) . . . . ?
O11 C1 C2 C3 -177.4(5) . . . . ?
C6 C1 C2 C3 -56.4(7) . . . . ?
P3 O31 C3 C4 -99.2(6) . . . . ?
P3 O31 C3 C2 137.9(5) . . . . ?
O21 C2 C3 O31 58.6(7) . . . . ?
C1 C2 C3 O31 177.4(5) . . . . ?
O21 C2 C3 C4 -64.2(7) . . . . ?
C1 C2 C3 C4 54.6(7) . . . . ?
P4 O41 C4 C3 -131.3(5) . . . . ?
P4 O41 C4 C5 110.2(5) . . . . ?
O31 C3 C4 O41 63.1(7) . . . . ?
C2 C3 C4 O41 -175.7(5) . . . . ?
O31 C3 C4 C5 -177.5(5) . . . . ?
C2 C3 C4 C5 -56.3(7) . . . . ?
P5 O51 C5 C6 -119.5(5) . . . . ?
P5 O51 C5 C4 120.1(5) . . . . ?
O41 C4 C5 O51 -57.7(7) . . . . ?
C3 C4 C5 O51 -177.0(5) . . . . ?
O41 C4 C5 C6 -177.9(5) . . . . ?
C3 C4 C5 C6 62.8(7) . . . . ?
P6 O61 C6 C5 -108.1(5) . . . . ?
P6 O61 C6 C1 132.6(5) . . . . ?
O51 C5 C6 O61 53.6(7) . . . . ?
C4 C5 C6 O61 173.7(5) . . . . ?
O51 C5 C6 C1 173.9(5) . . . . ?
C4 C5 C6 C1 -65.9(7) . . . . ?
O11 C1 C6 O61 -54.6(7) . . . . ?
C2 C1 C6 O61 -176.6(5) . . . . ?
O11 C1 C6 C5 -176.3(5) . . . . ?
C2 C1 C6 C5 61.7(7) . . . . ?
C46A N1A C2A C3A -69.2(8) . . . . ?
C45A N1A C2A C3A 164.2(6) . . . . ?
N1A C2A C3A N4A -59.0(9) . . . . ?
C2A C3A N4A C5A 108.6(8) . . . . ?
C3A N4A C5A O1A 0.2(11) . . . . ?
C3A N4A C5A C6A -178.8(6) . . . . ?
O1A C5A C6A N7A -175.1(6) . . . . ?
N4A C5A C6A N7A 3.9(9) . . . . ?
O1A C5A C6A C8A 5.7(11) . . . . ?
N4A C5A C6A C8A -175.3(7) . . . . ?
C8A C6A N7A C11A -2.7(10) . . . . ?
C5A C6A N7A C11A 178.1(6) . . . . ?
N7A C6A C8A C9A 1.6(11) . . . . ?
C5A C6A C8A C9A -179.2(6) . . . . ?
C6A C8A C9A C10A 0.9(11) . . . . ?
C8A C9A C10A C11A -2.3(11) . . . . ?
C6A N7A C11A C10A 1.2(10) . . . . ?
C6A N7A C11A C12A -178.3(6) . . . . ?
C9A C10A C11A N7A 1.3(11) . . . . ?
C9A C10A C11A C12A -179.2(7) . . . . ?
N7A C11A C12A O2A 172.2(7) . . . . ?
C10A C11A C12A O2A -7.3(11) . . . . ?
N7A C11A C12A N13A -7.7(10) . . . . ?
C10A C11A C12A N13A 172.8(7) . . . . ?
O2A C12A N13A C14A -1.7(12) . . . . ?
C11A C12A N13A C14A 178.3(7) . . . . ?
C12A N13A C14A C15A 60.0(10) . . . . ?
N13A C14A C15A N16A -95.3(8) . . . . ?
C14A C15A N16A C17A -76.9(8) . . . . ?
C14A C15A N16A C47A 159.6(7) . . . . ?
C15A N16A C17A C18A 169.7(7) . . . . ?
C47A N16A C17A C18A -68.5(10) . . . . ?
N16A C17A C18A N19A -69.4(11) . . . . ?
C17A C18A N19A C20A 92.8(11) . . . . ?
C18A N19A C20A O3A -15.5(12) . . . . ?
C18A N19A C20A C21A 164.9(7) . . . . ?
O3A C20A C21A N22A 173.4(7) . . . . ?
N19A C20A C21A N22A -6.9(10) . . . . ?
O3A C20A C21A C23A -3.3(11) . . . . ?
N19A C20A C21A C23A 176.4(7) . . . . ?
C23A C21A N22A C26A 2.5(11) . . . . ?
C20A C21A N22A C26A -174.1(6) . . . . ?
N22A C21A C23A C24A -2.9(12) . . . . ?
C20A C21A C23A C24A 173.5(8) . . . . ?
C21A C23A C24A C25A 0.9(14) . . . . ?
C23A C24A C25A C26A 1.2(14) . . . . ?
C21A N22A C26A C25A -0.2(11) . . . . ?
C21A N22A C26A C27A -179.7(6) . . . . ?
C24A C25A C26A N22A -1.7(12) . . . . ?
C24A C25A C26A C27A 177.8(7) . . . . ?
N22A C26A C27A O4A -179.0(7) . . . . ?
C25A C26A C27A O4A 1.5(11) . . . . ?
N22A C26A C27A N28A 0.1(9) . . . . ?
C25A C26A C27A N28A -179.4(7) . . . . ?
O4A C27A N28A C29A 0.1(11) . . . . ?
C26A C27A N28A C29A -179.0(6) . . . . ?
C27A N28A C29A C30A -104.6(8) . . . . ?
N28A C29A C30A N31A 64.1(9) . . . . ?
C29A C30A N31A C48A 67.9(8) . . . . ?
C29A C30A N31A C32A -167.0(6) . . . . ?
C48A N31A C32A C33A -74.6(8) . . . . ?
C30A N31A C32A C33A 158.8(6) . . . . ?
N31A C32A C33A N34A -84.0(8) . . . . ?
C32A C33A N34A C35A 66.8(9) . . . . ?
C33A N34A C35A O5A -7.3(11) . . . . ?
C33A N34A C35A C36A 171.0(6) . . . . ?
O5A C35A C36A N37A 171.9(6) . . . . ?
N34A C35A C36A N37A -6.5(9) . . . . ?
O5A C35A C36A C38A -3.7(10) . . . . ?
N34A C35A C36A C38A 177.9(6) . . . . ?
C38A C36A N37A C41A 0.4(10) . . . . ?
C35A C36A N37A C41A -175.0(6) . . . . ?
N37A C36A C38A C39A -2.2(11) . . . . ?
C35A C36A C38A C39A 173.0(6) . . . . ?
C36A C38A C39A C40A 0.6(10) . . . . ?
C38A C39A C40A C41A 2.7(11) . . . . ?
C36A N37A C41A C40A 3.1(10) . . . . ?
C36A N37A C41A C42A -178.0(6) . . . . ?
C39A C40A C41A N37A -4.8(11) . . . . ?
C39A C40A C41A C42A 176.4(6) . . . . ?
N37A C41A C42A O6A 178.4(6) . . . . ?
C40A C41A C42A O6A -2.8(10) . . . . ?
N37A C41A C42A N43A -0.1(9) . . . . ?
C40A C41A C42A N43A 178.8(6) . . . . ?
O6A C42A N43A C44A 5.9(10) . . . . ?
C41A C42A N43A C44A -175.7(6) . . . . ?
C42A N43A C44A C45A -69.7(8) . . . . ?
C46A N1A C45A C44A 70.0(8) . . . . ?
C2A N1A C45A C44A -162.8(6) . . . . ?
N43A C44A C45A N1A 81.4(8) . . . . ?
C45B N1B C2B C3B 56.4(11) . . . . ?
C46B N1B C2B C3B -178.4(9) . . . . ?
N1B C2B C3B N4B 58.0(12) . . . . ?
C2B C3B N4B C5B -129.1(10) . . . . ?
C3B N4B C5B O1B 3.0(14) . . . . ?
C3B N4B C5B C6B -176.4(7) . . . . ?
O1B C5B C6B N7B 161.4(8) . . . . ?
N4B C5B C6B N7B -19.1(11) . . . . ?
O1B C5B C6B C8B -18.2(13) . . . . ?
N4B C5B C6B C8B 161.2(8) . . . . ?
C8B C6B N7B C11B -0.7(12) . . . . ?
C5B C6B N7B C11B 179.6(7) . . . . ?
N7B C6B C8B C9B 2.2(13) . . . . ?
C5B C6B C8B C9B -178.2(8) . . . . ?
C6B C8B C9B C10B -1.6(14) . . . . ?
C8B C9B C10B C11B -0.3(14) . . . . ?
C6B N7B C11B C10B -1.3(13) . . . . ?
C6B N7B C11B C12B 177.1(7) . . . . ?
C9B C10B C11B N7B 1.9(14) . . . . ?
C9B C10B C11B C12B -176.5(9) . . . . ?
N7B C11B C12B O2B 162.0(8) . . . . ?
C10B C11B C12B O2B -19.5(13) . . . . ?
N7B C11B C12B N13B -20.2(12) . . . . ?
C10B C11B C12B N13B 158.3(9) . . . . ?
O2B C12B N13B C14B 0.5(15) . . . . ?
C11B C12B N13B C14B -177.3(9) . . . . ?
C12B N13B C14B C15B -65.9(13) . . . . ?
N13B C14B C15B N16B 84.4(11) . . . . ?
C14B C15B N16B C47B -147.2(10) . . . . ?
C14B C15B N16B C17B 85.5(11) . . . . ?
C47B N16B C17B C18B 76.2(13) . . . . ?
C15B N16B C17B C18B -157.8(11) . . . . ?
N16B C17B C18B N19B 68.9(15) . . . . ?
C17B C18B N19B C20B -109.6(13) . . . . ?
C18B N19B C20B O3B -1.2(17) . . . . ?
C18B N19B C20B C21B 176.7(10) . . . . ?
O3B C20B C21B N22B -178.1(10) . . . . ?
N19B C20B C21B N22B 4.0(14) . . . . ?
O3B C20B C21B C23B 4.2(16) . . . . ?
N19B C20B C21B C23B -173.7(9) . . . . ?
C23B C21B N22B C26B -0.5(16) . . . . ?
C20B C21B N22B C26B -178.1(9) . . . . ?
N22B C21B C23B C24B -0.1(16) . . . . ?
C20B C21B C23B C24B 177.4(10) . . . . ?
C21B C23B C24B C25B 2.1(19) . . . . ?
C23B C24B C25B C26B -4(2) . . . . ?
C21B N22B C26B C25B -0.9(16) . . . . ?
C21B N22B C26B C27B 179.9(9) . . . . ?
C24B C25B C26B N22B 3(2) . . . . ?
C24B C25B C26B C27B -177.8(13) . . . . ?
N22B C26B C27B O4B 178.0(10) . . . . ?
C25B C26B C27B O4B -1.2(18) . . . . ?
N22B C26B C27B N28B -1.9(15) . . . . ?
C25B C26B C27B N28B 178.9(11) . . . . ?
O4B C27B N28B C29B 3.3(18) . . . . ?
C26B C27B N28B C29B -176.8(10) . . . . ?
C27B N28B C29B C30B 102.3(12) . . . . ?
N28B C29B C30B N31B -68.7(13) . . . . ?
C29B C30B N31B C48B -72.9(13) . . . . ?
C29B C30B N31B C32B 163.9(10) . . . . ?
C48B N31B C32B C33B 155.0(9) . . . . ?
C30B N31B C32B C33B -81.2(10) . . . . ?
N31B C32B C33B N34B -83.6(9) . . . . ?
C32B C33B N34B C35B 73.5(11) . . . . ?
C33B N34B C35B O5B -0.4(14) . . . . ?
C33B N34B C35B C36B -177.2(8) . . . . ?
O5B C35B C36B N37B -172.6(8) . . . . ?
N34B C35B C36B N37B 4.4(11) . . . . ?
O5B C35B C36B C38B 3.0(13) . . . . ?
N34B C35B C36B C38B 179.9(9) . . . . ?
C38B C36B N37B C41B -0.5(13) . . . . ?
C35B C36B N37B C41B 174.8(8) . . . . ?
N37B C36B C38B C39B -0.3(15) . . . . ?
C35B C36B C38B C39B -175.5(9) . . . . ?
C36B C38B C39B C40B 0.8(15) . . . . ?
C38B C39B C40B C41B -0.4(15) . . . . ?
C36B N37B C41B C40B 1.0(13) . . . . ?
C36B N37B C41B C42B -178.1(8) . . . . ?
C39B C40B C41B N37B -0.5(15) . . . . ?
C39B C40B C41B C42B 178.5(9) . . . . ?
N37B C41B C42B O6B 165.7(10) . . . . ?
C40B C41B C42B O6B -13.3(15) . . . . ?
N37B C41B C42B N43B -14.1(12) . . . . ?
C40B C41B C42B N43B 166.8(9) . . . . ?
O6B C42B N43B C44B 2.4(15) . . . . ?
C41B C42B N43B C44B -177.8(8) . . . . ?
C42B N43B C44B C45B 93.2(10) . . . . ?
C46B N1B C45B C44B 64.9(11) . . . . ?
C2B N1B C45B C44B -172.8(8) . . . . ?
N43B C44B C45B N1B 67.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O14 H14O O23 0.84 1.75 2.580(8) 170.8 . yes
O24 H24O O8W 1.07(8) 1.60(8) 2.660(9) 171(6) . yes
O34 H34O O43 0.84 1.79 2.588(9) 159.4 . yes
O44 H44O O53 0.84 1.73 2.539(8) 159.8 . yes
O54 H54O O63 0.84 1.71 2.536(9) 168.4 . yes
O64 H64O O11W 0.84 1.74 2.518(11) 152.3 . yes
C1 H1 O12 1.00 2.45 2.953(8) 110.5 . yes
C3 H3 O32 1.00 2.38 2.902(9) 111.4 . yes
C3 H3 O9W 1.00 2.59 3.577(11) 169.5 . yes
C4 H4 O42 1.00 2.43 2.935(8) 110.3 . yes
C5 H5 O52 1.00 2.30 2.860(8) 114.5 . yes
C6 H6 O62 1.00 2.35 2.881(8) 112.6 . yes
N1A H11 O6A 1.00 1.80 2.712(7) 149.7 . yes
C2A H2AA O32 0.99 2.46 3.443(10) 169.7 . yes
N4A H41 O1W 0.88 2.15 2.969(9) 154.8 . yes
C8A H8A O25W 0.95 2.48 3.282(13) 142.1 5_676 yes
N13A H131 O1W 0.88 2.09 2.904(9) 152.9 . yes
C14A H14A O21W 0.99 2.45 3.273(11) 140.9 . yes
C15A H15A O1A 0.99 2.45 3.425(10) 168.9 5_676 yes
N16A H161 O2A 1.00 1.90 2.735(9) 139.4 . yes
N16A H161 O3A 1.00 2.37 3.014(10) 121.8 . yes
N19A H191 O2W 0.88 2.12 2.935(11) 153.4 . yes
N28A H281 O2W 0.88 2.13 2.946(9) 154.2 . yes
C30A H30B O12 0.99 2.50 3.474(10) 166.8 . yes
N31A H311 O5A 1.00 1.74 2.671(7) 153.2 . yes
C32A H32A O64 0.99 2.42 3.220(9) 137.4 . yes
N34A H341 O52 0.88 2.22 3.018(8) 150.0 . yes
N43A H431 O52 0.88 2.19 2.999(8) 153.7 . yes
C44A H44A O53 0.99 2.60 3.556(9) 162.0 . yes
C45A H45A O41W 0.99 2.49 3.46(2) 168.5 . yes
C45A H45B O41 0.99 2.64 3.373(9) 130.6 . yes
C46A H46A O4A 0.98 2.61 3.102(10) 111.5 5_666 yes
C46A H46C O1A 0.98 2.62 3.394(10) 136.0 . yes
C47A H47A O3A 0.98 2.63 3.168(12) 114.8 . yes
C48A H48A O1A 0.98 2.43 3.375(11) 161.2 5_666 yes
C48A H48B O7W 0.98 2.66 3.567(14) 154.1 . yes
C48A H48C O45W 0.98 2.54 3.48(4) 160.4 7_656 yes
N1B H12 O3W 1.00 1.93 2.821(9) 147.3 . yes
C2B H2BA O23W 0.99 2.57 3.334(17) 134.4 4_646 yes
N4B H42 O4W 0.88 2.16 2.937(10) 147.1 . yes
C8B H8B O24 0.95 2.60 3.378(10) 139.1 4_646 yes
N13B H132 O3W 0.88 2.23 3.073(9) 160.6 . yes
C15B H15D O51 0.99 2.60 3.440(11) 142.6 . yes
N16B H162 O2B 1.00 1.77 2.700(10) 152.4 . yes
N19B H192 O13W 0.88 2.06 2.850(16) 149.0 . yes
N28B H282 O13W 0.88 2.07 2.846(14) 146.1 . yes
C30B H30D O22W 0.99 2.58 3.55(2) 167.1 . yes
N31B H312 O5B 1.00 1.87 2.802(11) 153.9 . yes
C33B H33C O42 0.99 2.63 3.410(10) 136.2 . yes
C33B H33D O21 0.99 2.55 3.472(10) 154.7 . yes
N34B H342 O22 0.88 2.11 2.950(8) 159.4 . yes
N43B H432 O22 0.88 2.06 2.838(9) 146.7 . yes
C47B H47D O10W 0.98 2.63 3.577(18) 162.4 1_545 yes
C48B H48D O1B 0.98 2.24 3.098(14) 145.8 4_656 yes
O1W H1W1 O32 0.87 1.83 2.701(8) 179.3 . yes
O1W H1W2 O16W 0.87 2.32 3.19(3) 178.7 . yes
O2W H2W1 O12 0.87 1.90 2.763(7) 179.1 . yes
O2W H2W2 O19W 0.87 1.95 2.818(14) 176.8 . yes
O3W H3W1 O22 0.86 1.89 2.753(8) 179.4 . yes
O3W H3W2 O62 0.86 1.88 2.740(8) 179.3 . yes
O4W H4W1 O62 0.87 1.85 2.717(8) 179.1 . yes
O4W H4W2 O10W 0.87 1.96 2.834(13) 179.5 1_545 yes
O5W H5W1 O2A 0.87 2.14 3.011(13) 178.6 . yes
O5W H5W2 O6W 0.88 2.13 3.01(2) 179.5 . yes
O7W H7W1 O4A 0.88 1.94 2.816(11) 177.5 . yes
O7W H7W2 O33W 0.89 1.75 2.64(3) 178.8 6_565 yes
O8W H8W1 O33 0.87 1.81 2.678(9) 178.6 . yes
O8W H8W2 O15W 0.88 1.97 2.847(11) 179.3 . yes
O10W H101 O6B 0.88 2.02 2.901(12) 178.8 4_656 yes
O10W H102 O18W 0.88 1.82 2.697(16) 179.0 . yes
O11W H111 O13 0.88 1.78 2.652(12) 178.7 . yes
O11W H112 O32W 0.87 1.89 2.77(3) 178.1 . yes
O12W H121 O15W 0.87 1.92 2.790(12) 178.1 . yes
O12W H122 O25W 0.88 1.86 2.743(15) 178.5 . yes
O13W H133 O42 0.87 1.85 2.722(9) 179.1 . yes
O13W H134 O48W 0.87 2.02 2.89(5) 179.0 2_656 yes
O14W H141 O16W 0.86 1.87 2.73(2) 178.3 . yes
O14W H142 O24W 0.87 2.13 3.001(19) 179.3 1_565 yes
O15W H151 O17W 0.87 1.92 2.793(15) 178.0 . yes
O15W H152 O21W 0.87 1.86 2.737(11) 178.9 . yes
O16W H163 O33 0.87 1.91 2.779(12) 177.1 . yes
O16W H164 O63 0.87 1.88 2.748(13) 177.1 1_565 yes
O17W H171 O19W 0.90 2.08 2.97(2) 178.7 . yes
O17W H172 O42W 0.87 1.90 2.77(2) 177.5 7_666 yes
O18W H181 O33 0.86 1.99 2.843(14) 177.9 . yes
O18W H181 O34 0.86 2.54 3.043(13) 118.5 . yes
O18W H182 O22W 0.88 1.93 2.82(2) 179.3 . yes
O19W H193 O43W 0.95 2.04 2.99(4) 177.4 . yes
O19W H194 O1S' 0.91 2.03 2.94(3) 174.4 7_666 yes
O20W H201 O4W 0.87 1.90 2.773(10) 178.9 1_565 yes
O20W H202 O8W 0.87 1.94 2.807(10) 179.1 . yes
O21W H211 O12 0.87 1.89 2.764(9) 179.9 . yes

_refine_diff_density_max         1.056
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_v99d
_database_code_depnum_ccdc_archive 'CCDC 1947283'
loop_
_audit_author_name
_audit_author_address
'Victor W. Day'
;University of Kansas
United States of America
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H171.40 N26 O59.60 P6'
_chemical_formula_weight         2661.26

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.3819(8)
_cell_length_b                   18.3819(8)
_cell_length_c                   35.5789(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10411.3(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3885
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      53.17

_exptl_crystal_description       Rhomboid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             4237
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.538
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_diffrn_measurement_device_type  'Bruker Platinum 135 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12128
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.726
_diffrn_reflns_theta_max         62.631
_diffrn_reflns_theta_full        62.631
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             3641
_reflns_number_gt                2001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0900P)²+180.0000P] 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_number_reflns         3641
_refine_ls_number_parameters     297
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.2191
_refine_ls_R_factor_gt           0.1584
_refine_ls_wR_factor_ref         0.3915
_refine_ls_wR_factor_gt          0.3512
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.068
_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
P P 0.5770(2) 0.7524(3) 0.19572(9) 0.1162(13) Uani 1 1 d . . . . .
O11 O 0.5060(5) 0.7354(5) 0.16633(19) 0.100(2) Uani 1 1 d . . . . .
O12 O 0.6408(8) 0.8486(10) 0.1858(4) 0.280(11) Uani 1 1 d . . . . .
H12O H 0.614545 0.869461 0.175201 0.420 Uiso 1 1 calc R U . . .
O13 O 0.6105(9) 0.6998(10) 0.1825(3) 0.197(6) Uani 1 1 d . . . . .
O14 O 0.5501(4) 0.7425(5) 0.2347(2) 0.104(2) Uani 1 1 d . . . . .
C21 C 0.4219(6) 0.7007(7) 0.1767(4) 0.108(4) Uani 1 1 d . . . . .
H21 H 0.413766 0.697588 0.204605 0.130 Uiso 1 1 calc R U . . .
O1 O 0.6289(5) 0.6275(6) 0.3515(3) 0.119(3) Uani 1 1 d . . . . .
O2 O 0.4778(4) 0.9065(4) 0.32825(17) 0.088(2) Uani 1 1 d . . . . .
N1 N 0.6179(5) 0.6786(6) 0.2948(3) 0.095(3) Uani 1 1 d . . . . .
H1N H 0.599803 0.708293 0.282737 0.115 Uiso 1 1 calc R U . . .
N2 N 0.5577(5) 0.7674(5) 0.3286(2) 0.082(2) Uani 1 1 d . . . . .
N3 N 0.5215(6) 0.8555(6) 0.2810(2) 0.097(3) Uani 1 1 d . . . . .
H3N H 0.544318 0.824934 0.274965 0.116 Uiso 1 1 calc R U . . .
N4 N 0.5005(6) 1.0222(6) 0.2749(3) 0.099(3) Uani 1 1 d . . . . .
H4N H 0.472425 0.981528 0.295942 0.119 Uiso 1 1 calc R U . . .
C1 C 0.5883(8) 0.5693(8) 0.2515(4) 0.114(4) Uani 1 1 d . . . . .
H1A H 0.614163 0.545361 0.234926 0.137 Uiso 1 1 calc R U . . .
H1B H 0.560820 0.592242 0.235250 0.137 Uiso 1 1 calc R U . . .
C2 C 0.6550(8) 0.6386(8) 0.2728(4) 0.121(4) Uani 1 1 d . . . . .
H2A H 0.682816 0.617156 0.289692 0.145 Uiso 1 1 calc R U . . .
H2B H 0.697714 0.679907 0.255404 0.145 Uiso 1 1 calc R U . . .
C3 C 0.6097(7) 0.6727(7) 0.3324(4) 0.094(3) Uani 1 1 d . . . . .
C4 C 0.5790(7) 0.7230(7) 0.3508(3) 0.090(3) Uani 1 1 d . . . . .
C5 C 0.5734(8) 0.7237(8) 0.3884(4) 0.110(4) Uani 1 1 d . . . . .
H5 H 0.589362 0.691594 0.403719 0.132 Uiso 1 1 calc R U . . .
C6 C 0.5437(9) 0.7722(9) 0.4042(3) 0.121(5) Uani 1 1 d . . . . .
H6 H 0.539386 0.774081 0.430769 0.146 Uiso 1 1 calc R U . . .
C7 C 0.5200(8) 0.8186(7) 0.3816(3) 0.101(3) Uani 1 1 d . . . . .
H7 H 0.498790 0.851862 0.391987 0.121 Uiso 1 1 calc R U . . .
C8 C 0.5287(6) 0.8139(6) 0.3435(2) 0.075(2) Uani 1 1 d . . . . .
C9 C 0.5072(6) 0.8623(7) 0.3165(3) 0.084(3) Uani 1 1 d . . . . .
C10 C 0.5010(9) 0.8969(9) 0.2511(3) 0.111(4) Uani 1 1 d . . . . .
H10A H 0.440079 0.877119 0.251948 0.134 Uiso 1 1 calc R U . . .
H10B H 0.513309 0.880230 0.226497 0.134 Uiso 1 1 calc R U . . .
C11 C 0.5491(8) 0.9914(10) 0.2541(3) 0.114(4) Uani 1 1 d . . . . .
H11A H 0.603108 1.009558 0.267110 0.137 Uiso 1 1 calc R U . . .
H11B H 0.561791 1.016157 0.228537 0.137 Uiso 1 1 calc R U . . .
C12 C 0.5548(9) 1.1050(9) 0.2930(5) 0.142(5) Uani 1 1 d . . . . .
H12A H 0.519531 1.123878 0.305407 0.214 Uiso 1 1 calc R U . . .
H12B H 0.589566 1.146052 0.273829 0.214 Uiso 1 1 calc R U . . .
H12C H 0.591052 1.099658 0.311639 0.214 Uiso 1 1 calc R U . . .
N1S N 0.333333 0.666667 0.3518(5) 0.111(6) Uani 1 3 d S T P . .
C1S C 0.333333 0.666667 0.3202(7) 0.102(6) Uani 1 3 d S T P . .
C2S C 0.333333 0.666667 0.2792(6) 0.134(8) Uani 1 3 d S T P . .
H2S H 0.381670 0.665400 0.268280 0.201 Uiso 1 1 d . U . . .
O1W O 0.333333 0.666667 0.4337(5) 0.200(9) Uani 1 3 d S T P . .
O2W O 0.5381(9) 0.5040(12) 0.4044(6) 0.263(11) Uani 0.8 1 d . . P . .
O3W O 0.5992(15) 0.4112(14) 0.4271(8) 0.253(11) Uani 0.7 1 d . . P . .
O4W O 0.7621(17) 0.734(3) 0.1662(7) 0.24(2) Uani 0.4 1 d . . P . .
O5W O 0.8141(18) 0.886(2) 0.1545(8) 0.223(11) Uani 0.5 1 d . U P . .
O6W O 0.666667 1.333333 0.2782(18) 0.28(3) Uani 0.6 3 d S T P . .
O7W O 0.481(2) 0.5506(16) 0.4608(6) 0.32(3) Uani 0.5 1 d . . P . .
O7W' O 0.508(3) 0.674(3) 0.5063(11) 0.125(13) Uani 0.2 1 d . U P . .
O7W" O 0.415(2) 0.617(2) 0.4769(9) 0.144(11) Uani 0.3 1 d . U P . .


_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
P O14 1.455(8) . ?
P O13 1.458(11) . ?
P O11 1.577(8) . ?
P O12 1.598(14) . ?
O11 C21 1.397(11) . ?
O12 H12O 0.8400 . ?
C21 C21 1.592(17) 14_455 ?
C21 C21 1.592(17) 15 ?
C21 H21 1.0000 . ?
O1 C3 1.254(13) . ?
O2 C9 1.251(11) . ?
N1 C3 1.346(14) . ?
N1 C2 1.453(13) . ?
N1 H1N 0.8800 . ?
N2 C8 1.323(12) . ?
N2 C4 1.327(13) . ?
N3 C9 1.306(11) . ?
N3 C10 1.464(13) . ?
N3 H3N 0.8800 . ?
N4 C11 1.476(14) . ?
N4 C12 1.485(16) . ?
N4 C1 1.505(14) 2_665 ?
N4 H4N 1.0000 . ?
C1 C2 1.462(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.456(16) . ?
C4 C5 1.345(15) . ?
C5 C6 1.377(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.493(14) . ?
C10 C11 1.509(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N1S C1S 1.12(2) . ?
C1S C2S 1.46(3) . ?
C2S H2S 0.9801 . ?
C2S H2S 0.980(8) 2_665 ?
C2S H2S 0.980(8) 3_565 ?

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
O14 P O13 117.0(6) . . ?
O14 P O11 114.3(5) . . ?
O13 P O11 103.7(6) . . ?
O14 P O12 111.5(7) . . ?
O13 P O12 110.1(10) . . ?
O11 P O12 98.6(5) . . ?
C21 O11 P 122.2(8) . . ?
P O12 H12O 109.5 . . ?
O11 C21 C21 109.5(10) . 14_455 ?
O11 C21 C21 106.7(11) . 15 ?
C21 C21 C21 101.3(11) 14_455 15 ?
O11 C21 H21 112.8 . . ?
C21 C21 H21 112.8 14_455 . ?
C21 C21 H21 112.8 15 . ?
C3 N1 C2 123.8(11) . . ?
C3 N1 H1N 118.1 . . ?
C2 N1 H1N 118.1 . . ?
C8 N2 C4 119.9(9) . . ?
C9 N3 C10 122.4(10) . . ?
C9 N3 H3N 118.8 . . ?
C10 N3 H3N 118.8 . . ?
C11 N4 C12 112.6(11) . . ?
C11 N4 C1 112.0(10) . 2_665 ?
C12 N4 C1 113.8(10) . 2_665 ?
C11 N4 H4N 105.9 . . ?
C12 N4 H4N 105.9 . . ?
C1 N4 H4N 105.9 2_665 . ?
C2 C1 N4 115.3(11) . 3_565 ?
C2 C1 H1A 108.5 . . ?
N4 C1 H1A 108.5 3_565 . ?
C2 C1 H1B 108.5 . . ?
N4 C1 H1B 108.5 3_565 . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C1 108.5(10) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 N1 122.3(12) . . ?
O1 C3 C4 120.3(12) . . ?
N1 C3 C4 117.4(11) . . ?
N2 C4 C5 122.6(12) . . ?
N2 C4 C3 116.8(10) . . ?
C5 C4 C3 120.6(12) . . ?
C4 C5 C6 118.0(12) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C5 C6 C7 120.5(11) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 116.8(12) . . ?
C8 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
N2 C8 C7 122.2(10) . . ?
N2 C8 C9 116.2(8) . . ?
C7 C8 C9 121.6(10) . . ?
O2 C9 N3 124.0(10) . . ?
O2 C9 C8 120.1(9) . . ?
N3 C9 C8 116.0(10) . . ?
N3 C10 C11 113.1(10) . . ?
N3 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N4 C11 C10 111.0(10) . . ?
N4 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1S C1S C2S 180.0 . . ?
C1S C2S H2S 113.3 . . ?
C1S C2S H2S 113.3(11) . 2_665 ?
H2S C2S H2S 105.4 . 2_665 ?
C1S C2S H2S 113.3(11) . 3_565 ?
H2S C2S H2S 105.4 . 3_565 ?
H2S C2S H2S 105.4 2_665 3_565 ?

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
O14 P O11 C21 -9.8(10) . . . . ?
O13 P O11 C21 118.7(10) . . . . ?
O12 P O11 C21 -128.1(10) . . . . ?
P O11 C21 C21 -116.8(12) . . . 14_455 ?
P O11 C21 C21 134.4(10) . . . 15 ?
C3 N1 C2 C1 109.0(13) . . . . ?
N4 C1 C2 N1 -63.1(15) 3_565 . . . ?
C2 N1 C3 O1 -4.6(17) . . . . ?
C2 N1 C3 C4 174.0(10) . . . . ?
C8 N2 C4 C5 -0.8(16) . . . . ?
C8 N2 C4 C3 179.5(9) . . . . ?
O1 C3 C4 N2 -178.1(10) . . . . ?
N1 C3 C4 N2 3.3(14) . . . . ?
O1 C3 C4 C5 2.1(17) . . . . ?
N1 C3 C4 C5 -176.5(10) . . . . ?
N2 C4 C5 C6 0.4(18) . . . . ?
C3 C4 C5 C6 -179.8(11) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C5 C6 C7 C8 -0.7(19) . . . . ?
C4 N2 C8 C7 0.3(15) . . . . ?
C4 N2 C8 C9 179.4(9) . . . . ?
C6 C7 C8 N2 0.4(16) . . . . ?
C6 C7 C8 C9 -178.6(10) . . . . ?
C10 N3 C9 O2 -2.6(17) . . . . ?
C10 N3 C9 C8 177.9(10) . . . . ?
N2 C8 C9 O2 178.6(9) . . . . ?
C7 C8 C9 O2 -2.4(15) . . . . ?
N2 C8 C9 N3 -1.9(13) . . . . ?
C7 C8 C9 N3 177.2(10) . . . . ?
C9 N3 C10 C11 62.5(15) . . . . ?
C12 N4 C11 C10 154.7(10) . . . . ?
C1 N4 C11 C10 -75.5(12) 2_665 . . . ?
N3 C10 C11 N4 -93.7(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12O O13 0.84 2.01 2.83(2) 166.8 15 yes
N1 H1N O14 0.88 2.17 2.994(13) 155.0 . yes
N3 H3N O14 0.88 2.13 2.898(11) 146.2 . yes
N4 H4N O2 1.00 1.84 2.723(11) 146.1 . yes
C1 H1B O13 0.99 2.54 3.311(18) 134.6 . yes
C10 H10B O11 0.99 2.44 3.194(12) 132.7 15 yes
C11 H11A O1 0.99 2.38 3.337(15) 162.0 16_665 yes

_refine_diff_density_max         0.930
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_v34d
_database_code_depnum_ccdc_archive 'CCDC 1947225'
loop_
_audit_author_name
_audit_author_address
'Victor W. Day'
;University of Kansas
United States of America
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 N12 O10'
_chemical_formula_weight         816.92

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.6732(6)
_cell_length_b                   12.9990(8)
_cell_length_c                   16.3255(10)
_cell_angle_alpha                75.5241(12)
_cell_angle_beta                 85.8338(13)
_cell_angle_gamma                71.3608(13)
_cell_volume                     2078.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      68.07

_exptl_crystal_description       Rhombus
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_diffrn_measurement_device_type  'Bruker Platinum 135 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27929
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.795
_diffrn_reflns_theta_max         68.200
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7252
_reflns_number_gt                6844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0466P)²+0.5316P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7252
_refine_ls_number_parameters     748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 -0.12012(9) 0.25472(8) 0.28370(6) 0.0445(2) Uani 1 1 d . . . . .
O2 O 0.22155(10) 0.44574(8) 0.53526(5) 0.0418(2) Uani 1 1 d . . . . .
O3 O 0.52181(10) 0.18854(9) 0.60070(6) 0.0511(3) Uani 1 1 d . . . . .
O4 O 0.12542(10) -0.02457(9) 0.40683(7) 0.0480(2) Uani 1 1 d . . . . .
O5 O 0.42311(9) -0.01294(8) -0.11189(6) 0.0445(2) Uani 1 1 d . . . . .
O6 O -0.13518(8) 0.46258(7) -0.21763(5) 0.0384(2) Uani 1 1 d . . . . .
N1 N -0.19529(10) 0.49265(9) 0.02291(6) 0.0337(2) Uani 1 1 d . . . . .
C2 C -0.15794(14) 0.48305(12) 0.10955(8) 0.0409(3) Uani 1 1 d . . . . .
H2A H -0.2300(17) 0.4719(14) 0.1501(11) 0.052(4) Uiso 1 1 d . . . . .
H2B H -0.1433(17) 0.5576(16) 0.1090(11) 0.061(5) Uiso 1 1 d . . . . .
C3 C -0.03191(13) 0.38737(13) 0.13886(8) 0.0396(3) Uani 1 1 d . . . . .
H3A H -0.0380(15) 0.3177(14) 0.1305(10) 0.043(4) Uiso 1 1 d . . . . .
H3B H 0.0420(17) 0.4060(14) 0.1056(11) 0.050(4) Uiso 1 1 d . . . . .
N4 N -0.00291(11) 0.37368(10) 0.22752(7) 0.0370(2) Uani 1 1 d . . . . .
H4N H 0.0408(16) 0.4132(13) 0.2386(10) 0.043(4) Uiso 1 1 d . . . . .
C5 C -0.05013(11) 0.31113(10) 0.29178(8) 0.0335(3) Uani 1 1 d . . . . .
C6 C -0.01183(11) 0.31059(9) 0.37888(8) 0.0294(2) Uani 1 1 d . . . . .
N7 N 0.06199(9) 0.37495(8) 0.38392(6) 0.0281(2) Uani 1 1 d . . . . .
C8 C -0.05126(11) 0.24379(10) 0.44939(8) 0.0336(3) Uani 1 1 d . . . . .
H8A H -0.1013(16) 0.2005(13) 0.4416(10) 0.045(4) Uiso 1 1 d . . . . .
C9 C -0.01183(12) 0.24161(10) 0.52856(8) 0.0336(3) Uani 1 1 d . . . . .
H9A H -0.0336(14) 0.1932(12) 0.5783(9) 0.037(4) Uiso 1 1 d . . . . .
C10 C 0.06450(11) 0.30752(10) 0.53484(8) 0.0310(3) Uani 1 1 d . . . . .
H10A H 0.0953(15) 0.3090(13) 0.5893(10) 0.043(4) Uiso 1 1 d . . . . .
C11 C 0.09835(10) 0.37322(9) 0.46103(7) 0.0266(2) Uani 1 1 d . . . . .
C12 C 0.18025(11) 0.44674(10) 0.46672(7) 0.0282(2) Uani 1 1 d . . . . .
N13 N 0.20119(9) 0.51142(8) 0.39284(6) 0.0284(2) Uani 1 1 d . . . . .
H13N H 0.1704(13) 0.5067(11) 0.3498(9) 0.029(3) Uiso 1 1 d . . . . .
C14 C 0.27993(12) 0.58552(11) 0.38525(8) 0.0336(3) Uani 1 1 d . . . . .
H14A H 0.3109(14) 0.5764(12) 0.4401(10) 0.035(3) Uiso 1 1 d . . . . .
H14B H 0.2239(16) 0.6650(14) 0.3657(10) 0.045(4) Uiso 1 1 d . . . . .
C15 C 0.39073(13) 0.56548(11) 0.32159(9) 0.0373(3) Uani 1 1 d . . . . .
H15A H 0.3513(15) 0.5886(13) 0.2617(10) 0.046(4) Uiso 1 1 d . . . . .
H15B H 0.4473(15) 0.6138(13) 0.3266(10) 0.046(4) Uiso 1 1 d . . . . .
N16 N 0.47370(9) 0.44848(9) 0.33287(6) 0.0332(2) Uani 1 1 d . . . . .
C17 C 0.54196(13) 0.40519(11) 0.41540(9) 0.0372(3) Uani 1 1 d . . . . .
H17A H 0.4746(15) 0.4274(12) 0.4594(9) 0.039(4) Uiso 1 1 d . . . . .
H17B H 0.6146(15) 0.4394(13) 0.4153(9) 0.043(4) Uiso 1 1 d . . . . .
C18 C 0.60267(12) 0.27888(12) 0.43844(10) 0.0396(3) Uani 1 1 d . . . . .
H18A H 0.6576(16) 0.2515(13) 0.3932(10) 0.046(4) Uiso 1 1 d . . . . .
H18B H 0.6556(16) 0.2566(13) 0.4897(10) 0.045(4) Uiso 1 1 d . . . . .
N19 N 0.50566(10) 0.21958(9) 0.45841(7) 0.0348(2) Uani 1 1 d . . . . .
H19N H 0.4703(15) 0.2086(13) 0.4186(10) 0.039(4) Uiso 1 1 d . . . . .
C20 C 0.47673(11) 0.17636(10) 0.53795(8) 0.0341(3) Uani 1 1 d . . . . .
C21 C 0.38275(11) 0.10901(10) 0.54654(7) 0.0315(3) Uani 1 1 d . . . . .
N22 N 0.33456(9) 0.10189(8) 0.47551(6) 0.0289(2) Uani 1 1 d . . . . .
C23 C 0.35030(14) 0.05717(11) 0.62671(8) 0.0407(3) Uani 1 1 d . . . . .
H23A H 0.3924(16) 0.0624(14) 0.6755(11) 0.052(4) Uiso 1 1 d . . . . .
C24 C 0.25860(15) 0.00082(11) 0.63407(9) 0.0445(3) Uani 1 1 d . . . . .
H24A H 0.2322(17) -0.0330(14) 0.6879(11) 0.054(4) Uiso 1 1 d . . . . .
C25 C 0.20566(14) -0.00497(10) 0.56152(9) 0.0388(3) Uani 1 1 d . . . . .
H25A H 0.1397(15) -0.0408(13) 0.5636(9) 0.041(4) Uiso 1 1 d . . . . .
C26 C 0.24903(11) 0.04402(9) 0.48372(8) 0.0308(3) Uani 1 1 d . . . . .
C27 C 0.19671(11) 0.03400(10) 0.40392(8) 0.0335(3) Uani 1 1 d . . . . .
N28 N 0.23147(11) 0.09365(9) 0.33168(7) 0.0349(2) Uani 1 1 d . . . . .
H28N H 0.2825(16) 0.1305(14) 0.3341(10) 0.042(4) Uiso 1 1 d . . . . .
C29 C 0.19123(13) 0.08749(12) 0.25034(9) 0.0381(3) Uani 1 1 d . . . . .
H29A H 0.1907(15) 0.1566(14) 0.2079(10) 0.046(4) Uiso 1 1 d . . . . .
H29B H 0.0983(16) 0.0853(12) 0.2547(9) 0.041(4) Uiso 1 1 d . . . . .
C30 C 0.28171(12) -0.01429(11) 0.22236(8) 0.0357(3) Uani 1 1 d . . . . .
H30A H 0.3642(15) 0.0020(12) 0.2012(9) 0.040(4) Uiso 1 1 d . . . . .
H30B H 0.3043(14) -0.0813(13) 0.2733(10) 0.041(4) Uiso 1 1 d . . . . .
N31 N 0.22011(9) -0.03758(8) 0.15409(6) 0.0310(2) Uani 1 1 d . . . . .
C32 C 0.32199(12) -0.10034(11) 0.10382(8) 0.0340(3) Uani 1 1 d . . . . .
H32A H 0.3611(15) -0.1811(14) 0.1372(10) 0.047(4) Uiso 1 1 d . . . . .
H32B H 0.3939(15) -0.0655(12) 0.0935(9) 0.037(4) Uiso 1 1 d . . . . .
C33 C 0.27013(14) -0.10042(10) 0.01964(8) 0.0351(3) Uani 1 1 d . . . . .
H33A H 0.3414(15) -0.1519(13) -0.0072(9) 0.040(4) Uiso 1 1 d . . . . .
H33B H 0.1921(15) -0.1272(12) 0.0276(9) 0.037(4) Uiso 1 1 d . . . . .
N34 N 0.23198(11) 0.00979(9) -0.03765(6) 0.0332(2) Uani 1 1 d . . . . .
H34N H 0.1546(15) 0.0560(13) -0.0340(9) 0.035(4) Uiso 1 1 d . . . . .
C35 C 0.31019(11) 0.04372(10) -0.09785(7) 0.0313(3) Uani 1 1 d . . . . .
C36 C 0.25016(11) 0.15953(10) -0.15259(7) 0.0295(2) Uani 1 1 d . . . . .
N37 N 0.12538(9) 0.21420(8) -0.13614(6) 0.0289(2) Uani 1 1 d . . . . .
C38 C 0.32223(12) 0.20282(11) -0.21895(8) 0.0336(3) Uani 1 1 d . . . . .
H38A H 0.4126(15) 0.1624(12) -0.2265(9) 0.037(4) Uiso 1 1 d . . . . .
C39 C 0.26006(13) 0.30381(11) -0.27360(8) 0.0346(3) Uani 1 1 d . . . . .
H39A H 0.3043(14) 0.3347(12) -0.3202(10) 0.037(4) Uiso 1 1 d . . . . .
C40 C 0.12964(12) 0.35973(11) -0.25910(7) 0.0324(3) Uani 1 1 d . . . . .
H40A H 0.0839(15) 0.4294(14) -0.2956(10) 0.042(4) Uiso 1 1 d . . . . .
C41 C 0.06730(11) 0.31324(9) -0.18819(7) 0.0282(2) Uani 1 1 d . . . . .
C42 C -0.07135(11) 0.37540(10) -0.16711(7) 0.0287(2) Uani 1 1 d . . . . .
N43 N -0.11890(10) 0.33377(9) -0.09356(6) 0.0299(2) Uani 1 1 d . . . . .
H43N H -0.0668(15) 0.2759(14) -0.0594(10) 0.041(4) Uiso 1 1 d . . . . .
C44 C -0.25256(11) 0.38593(11) -0.06695(8) 0.0323(3) Uani 1 1 d . . . . .
H44A H -0.3061(14) 0.3372(12) -0.0684(9) 0.039(4) Uiso 1 1 d . . . . .
H44B H -0.2910(14) 0.4573(13) -0.1124(9) 0.039(4) Uiso 1 1 d . . . . .
C45 C -0.25640(12) 0.40787(11) 0.02007(8) 0.0327(3) Uani 1 1 d . . . . .
H45A H -0.3528(16) 0.4308(13) 0.0369(9) 0.043(4) Uiso 1 1 d . . . . .
H45B H -0.2110(14) 0.3383(13) 0.0601(9) 0.036(3) Uiso 1 1 d . . . . .
C46 C -0.28426(18) 0.60477(13) -0.01212(11) 0.0529(4) Uani 1 1 d . . . . .
H46A H -0.2395(18) 0.6647(16) -0.0131(12) 0.064(5) Uiso 1 1 d . . . . .
H46B H -0.3078(18) 0.6123(15) -0.0715(12) 0.063(5) Uiso 1 1 d . . . . .
H46C H -0.368(2) 0.6211(16) 0.0238(12) 0.068(5) Uiso 1 1 d . . . . .
C47 C 0.56997(15) 0.44411(16) 0.26385(10) 0.0510(4) Uani 1 1 d . . . . .
H47A H 0.6274(19) 0.3643(17) 0.2682(12) 0.065(5) Uiso 1 1 d . . . . .
H47B H 0.5219(17) 0.4736(15) 0.2089(12) 0.058(5) Uiso 1 1 d . . . . .
H47C H 0.629(2) 0.4938(16) 0.2676(12) 0.070(5) Uiso 1 1 d . . . . .
C48 C 0.12766(15) -0.09959(13) 0.19014(10) 0.0448(3) Uani 1 1 d . . . . .
H48A H 0.0633(16) -0.0588(14) 0.2266(10) 0.047(4) Uiso 1 1 d . . . . .
H48B H 0.0793(17) -0.1083(14) 0.1433(11) 0.058(5) Uiso 1 1 d . . . . .
H48C H 0.1764(18) -0.1751(16) 0.2272(12) 0.062(5) Uiso 1 1 d . . . . .
O1W O 0.35719(11) 0.30628(9) 0.27995(7) 0.0492(3) Uani 1 1 d . . . . .
H1W1 H 0.3890(19) 0.3524(17) 0.3004(12) 0.067(5) Uiso 1 1 d . . . . .
H1W2 H 0.274(3) 0.341(2) 0.2678(18) 0.120(10) Uiso 1 1 d . . . . .
O2W O 0.00444(10) 0.13956(8) 0.05370(6) 0.0420(2) Uani 1 1 d . . . . .
H2W1 H -0.0633(19) 0.1379(15) 0.0902(12) 0.058(5) Uiso 1 1 d . . . . .
H2W2 H 0.075(2) 0.0983(16) 0.0831(12) 0.062(5) Uiso 1 1 d . . . . .
O3W O -0.19021(10) 0.15051(9) 0.17455(6) 0.0417(2) Uani 1 1 d . . . . .
H3W1 H -0.1713(19) 0.1877(16) 0.2076(12) 0.064(5) Uiso 1 1 d . . . . .
H3W2 H -0.286(2) 0.1763(15) 0.1706(11) 0.058(5) Uiso 1 1 d . . . . .
O4W O 0.53696(11) 0.21855(11) 0.15580(9) 0.0611(3) Uani 1 1 d . . . . .
H4W1 H 0.479(2) 0.237(2) 0.1989(15) 0.090(7) Uiso 1 1 d . . . . .
H4W2 H 0.532(2) 0.151(2) 0.1518(14) 0.086(7) Uiso 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
O1 C5 1.2354(15) . ?
O2 C12 1.2278(14) . ?
O3 C20 1.2279(15) . ?
O4 C27 1.2278(15) . ?
O5 C35 1.2346(15) . ?
O6 C42 1.2448(14) . ?
N1 C46 1.4596(18) . ?
N1 C45 1.4600(16) . ?
N1 C2 1.4619(16) . ?
C2 C3 1.5204(19) . ?
C2 H2A 1.000(17) . ?
C2 H2B 1.028(19) . ?
C3 N4 1.4572(16) . ?
C3 H3A 0.971(16) . ?
C3 H3B 0.985(17) . ?
N4 C5 1.3320(18) . ?
N4 H4N 0.852(17) . ?
C5 C6 1.5056(17) . ?
C6 N7 1.3389(15) . ?
C6 C8 1.3855(18) . ?
N7 C11 1.3368(15) . ?
C8 C9 1.3789(19) . ?
C8 H8A 0.925(17) . ?
C9 C10 1.3822(18) . ?
C9 H9A 0.960(15) . ?
C10 C11 1.3897(17) . ?
C10 H10A 0.977(16) . ?
C11 C12 1.5087(16) . ?
C12 N13 1.3363(15) . ?
N13 C14 1.4464(15) . ?
N13 H13N 0.821(15) . ?
C14 C15 1.5187(17) . ?
C14 H14A 0.944(15) . ?
C14 H14B 0.998(17) . ?
C15 N16 1.4676(17) . ?
C15 H15A 1.027(16) . ?
C15 H15B 1.020(16) . ?
N16 C47 1.4681(17) . ?
N16 C17 1.4711(16) . ?
C17 C18 1.5177(19) . ?
C17 H17A 1.006(15) . ?
C17 H17B 1.009(16) . ?
C18 N19 1.4519(16) . ?
C18 H18A 0.974(17) . ?
C18 H18B 0.973(16) . ?
N19 C20 1.3361(17) . ?
N19 H19N 0.837(16) . ?
C20 C21 1.5072(18) . ?
C21 N22 1.3374(15) . ?
C21 C23 1.3890(18) . ?
N22 C26 1.3371(15) . ?
C23 C24 1.381(2) . ?
C23 H23A 0.969(17) . ?
C24 C25 1.377(2) . ?
C24 H24A 0.946(18) . ?
C25 C26 1.3898(18) . ?
C25 H25A 0.955(16) . ?
C26 C27 1.5043(17) . ?
C27 N28 1.3390(17) . ?
N28 C29 1.4532(16) . ?
N28 H28N 0.841(17) . ?
C29 C30 1.5209(18) . ?
C29 H29A 0.987(17) . ?
C29 H29B 0.998(16) . ?
C30 N31 1.4726(15) . ?
C30 H30A 0.989(15) . ?
C30 H30B 1.020(15) . ?
N31 C48 1.4685(17) . ?
N31 C32 1.4695(16) . ?
C32 C33 1.5188(17) . ?
C32 H32A 1.020(16) . ?
C32 H32B 0.993(15) . ?
C33 N34 1.4511(16) . ?
C33 H33A 0.995(16) . ?
C33 H33B 0.989(15) . ?
N34 C35 1.3254(16) . ?
N34 H34N 0.861(16) . ?
C35 C36 1.5065(17) . ?
C36 N37 1.3377(15) . ?
C36 C38 1.3903(17) . ?
N37 C41 1.3353(15) . ?
C38 C39 1.3796(19) . ?
C38 H38A 0.955(15) . ?
C39 C40 1.3833(18) . ?
C39 H39A 0.937(15) . ?
C40 C41 1.3941(17) . ?
C40 H40A 0.951(16) . ?
C41 C42 1.5040(17) . ?
C42 N43 1.3245(15) . ?
N43 C44 1.4570(15) . ?
N43 H43N 0.868(16) . ?
C44 C45 1.5127(17) . ?
C44 H44A 0.984(15) . ?
C44 H44B 1.018(15) . ?
C45 H45A 1.013(16) . ?
C45 H45B 0.974(15) . ?
C46 H46A 1.03(2) . ?
C46 H46B 0.993(19) . ?
C46 H46C 1.02(2) . ?
C47 H47A 1.01(2) . ?
C47 H47B 0.992(18) . ?
C47 H47C 1.05(2) . ?
C48 H48A 0.987(17) . ?
C48 H48B 1.001(18) . ?
C48 H48C 1.011(19) . ?
O1W H1W1 0.91(2) . ?
O1W H1W2 0.87(3) . ?
O2W H2W1 0.90(2) . ?
O2W H2W2 0.87(2) . ?
O3W H3W1 0.88(2) . ?
O3W H3W2 0.97(2) . ?
O4W H4W1 0.93(3) . ?
O4W H4W2 0.92(2) . ?

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
C46 N1 C45 110.86(11) . . ?
C46 N1 C2 109.91(11) . . ?
C45 N1 C2 110.83(10) . . ?
N1 C2 C3 112.58(11) . . ?
N1 C2 H2A 111.2(9) . . ?
C3 C2 H2A 108.4(9) . . ?
N1 C2 H2B 105.6(10) . . ?
C3 C2 H2B 109.5(10) . . ?
H2A C2 H2B 109.5(14) . . ?
N4 C3 C2 111.49(11) . . ?
N4 C3 H3A 109.6(9) . . ?
C2 C3 H3A 111.0(9) . . ?
N4 C3 H3B 107.1(10) . . ?
C2 C3 H3B 108.0(10) . . ?
H3A C3 H3B 109.6(13) . . ?
C5 N4 C3 123.99(11) . . ?
C5 N4 H4N 118.4(11) . . ?
C3 N4 H4N 117.3(11) . . ?
O1 C5 N4 124.37(12) . . ?
O1 C5 C6 119.77(12) . . ?
N4 C5 C6 115.86(10) . . ?
N7 C6 C8 122.93(11) . . ?
N7 C6 C5 117.21(10) . . ?
C8 C6 C5 119.85(11) . . ?
C11 N7 C6 117.48(10) . . ?
C9 C8 C6 119.10(11) . . ?
C9 C8 H8A 122.1(10) . . ?
C6 C8 H8A 118.7(10) . . ?
C8 C9 C10 118.68(11) . . ?
C8 C9 H9A 121.0(8) . . ?
C10 C9 H9A 120.2(8) . . ?
C9 C10 C11 118.58(11) . . ?
C9 C10 H10A 122.1(9) . . ?
C11 C10 H10A 119.4(9) . . ?
N7 C11 C10 123.23(10) . . ?
N7 C11 C12 117.45(10) . . ?
C10 C11 C12 119.32(10) . . ?
O2 C12 N13 124.36(11) . . ?
O2 C12 C11 120.82(10) . . ?
N13 C12 C11 114.82(10) . . ?
C12 N13 C14 122.89(10) . . ?
C12 N13 H13N 118.2(10) . . ?
C14 N13 H13N 118.9(9) . . ?
N13 C14 C15 112.75(10) . . ?
N13 C14 H14A 106.8(9) . . ?
C15 C14 H14A 112.9(9) . . ?
N13 C14 H14B 110.4(9) . . ?
C15 C14 H14B 106.7(9) . . ?
H14A C14 H14B 107.3(12) . . ?
N16 C15 C14 114.82(10) . . ?
N16 C15 H15A 105.5(9) . . ?
C14 C15 H15A 109.6(9) . . ?
N16 C15 H15B 109.9(9) . . ?
C14 C15 H15B 106.7(9) . . ?
H15A C15 H15B 110.4(12) . . ?
C15 N16 C47 107.29(11) . . ?
C15 N16 C17 111.58(10) . . ?
C47 N16 C17 110.47(11) . . ?
N16 C17 C18 113.25(11) . . ?
N16 C17 H17A 107.4(8) . . ?
C18 C17 H17A 108.6(8) . . ?
N16 C17 H17B 109.8(8) . . ?
C18 C17 H17B 108.3(9) . . ?
H17A C17 H17B 109.6(12) . . ?
N19 C18 C17 113.59(10) . . ?
N19 C18 H18A 107.2(9) . . ?
C17 C18 H18A 112.1(9) . . ?
N19 C18 H18B 105.0(9) . . ?
C17 C18 H18B 109.1(9) . . ?
H18A C18 H18B 109.6(13) . . ?
C20 N19 C18 122.32(11) . . ?
C20 N19 H19N 118.9(10) . . ?
C18 N19 H19N 118.7(10) . . ?
O3 C20 N19 124.14(12) . . ?
O3 C20 C21 120.94(12) . . ?
N19 C20 C21 114.93(10) . . ?
N22 C21 C23 122.96(12) . . ?
N22 C21 C20 117.72(10) . . ?
C23 C21 C20 119.32(11) . . ?
C26 N22 C21 117.34(10) . . ?
C24 C23 C21 118.87(12) . . ?
C24 C23 H23A 122.4(10) . . ?
C21 C23 H23A 118.7(10) . . ?
C25 C24 C23 118.78(12) . . ?
C25 C24 H24A 120.4(10) . . ?
C23 C24 H24A 120.8(10) . . ?
C24 C25 C26 118.61(12) . . ?
C24 C25 H25A 121.7(9) . . ?
C26 C25 H25A 119.7(9) . . ?
N22 C26 C25 123.28(11) . . ?
N22 C26 C27 117.45(10) . . ?
C25 C26 C27 119.26(11) . . ?
O4 C27 N28 123.49(12) . . ?
O4 C27 C26 120.82(11) . . ?
N28 C27 C26 115.68(10) . . ?
C27 N28 C29 120.79(11) . . ?
C27 N28 H28N 118.6(11) . . ?
C29 N28 H28N 120.4(11) . . ?
N28 C29 C30 111.89(10) . . ?
N28 C29 H29A 108.9(9) . . ?
C30 C29 H29A 110.3(9) . . ?
N28 C29 H29B 108.6(9) . . ?
C30 C29 H29B 110.2(9) . . ?
H29A C29 H29B 106.8(12) . . ?
N31 C30 C29 111.09(10) . . ?
N31 C30 H30A 109.0(9) . . ?
C29 C30 H30A 107.7(9) . . ?
N31 C30 H30B 111.1(8) . . ?
C29 C30 H30B 109.2(8) . . ?
H30A C30 H30B 108.6(12) . . ?
C48 N31 C32 110.92(10) . . ?
C48 N31 C30 109.83(10) . . ?
C32 N31 C30 110.38(9) . . ?
N31 C32 C33 113.10(10) . . ?
N31 C32 H32A 110.0(9) . . ?
C33 C32 H32A 108.7(9) . . ?
N31 C32 H32B 107.6(8) . . ?
C33 C32 H32B 109.3(8) . . ?
H32A C32 H32B 108.0(12) . . ?
N34 C33 C32 112.47(10) . . ?
N34 C33 H33A 108.7(8) . . ?
C32 C33 H33A 108.2(8) . . ?
N34 C33 H33B 107.7(8) . . ?
C32 C33 H33B 111.2(8) . . ?
H33A C33 H33B 108.5(12) . . ?
C35 N34 C33 123.21(11) . . ?
C35 N34 H34N 117.0(10) . . ?
C33 N34 H34N 119.8(10) . . ?
O5 C35 N34 124.87(12) . . ?
O5 C35 C36 120.17(11) . . ?
N34 C35 C36 114.94(10) . . ?
N37 C36 C38 123.08(11) . . ?
N37 C36 C35 116.94(10) . . ?
C38 C36 C35 119.91(11) . . ?
C41 N37 C36 117.66(10) . . ?
C39 C38 C36 118.65(12) . . ?
C39 C38 H38A 121.2(9) . . ?
C36 C38 H38A 120.1(9) . . ?
C38 C39 C40 118.92(11) . . ?
C38 C39 H39A 121.3(9) . . ?
C40 C39 H39A 119.8(9) . . ?
C39 C40 C41 118.54(11) . . ?
C39 C40 H40A 121.0(9) . . ?
C41 C40 H40A 120.4(9) . . ?
N37 C41 C40 122.99(11) . . ?
N37 C41 C42 116.98(10) . . ?
C40 C41 C42 120.03(10) . . ?
O6 C42 N43 123.14(11) . . ?
O6 C42 C41 119.81(10) . . ?
N43 C42 C41 117.05(10) . . ?
C42 N43 C44 121.90(10) . . ?
C42 N43 H43N 118.4(10) . . ?
C44 N43 H43N 119.6(10) . . ?
N43 C44 C45 112.78(10) . . ?
N43 C44 H44A 108.4(9) . . ?
C45 C44 H44A 110.5(8) . . ?
N43 C44 H44B 106.4(8) . . ?
C45 C44 H44B 112.3(8) . . ?
H44A C44 H44B 106.2(12) . . ?
N1 C45 C44 112.93(10) . . ?
N1 C45 H45A 111.5(9) . . ?
C44 C45 H45A 106.6(8) . . ?
N1 C45 H45B 109.1(8) . . ?
C44 C45 H45B 109.0(8) . . ?
H45A C45 H45B 107.6(12) . . ?
N1 C46 H46A 111.0(10) . . ?
N1 C46 H46B 110.1(11) . . ?
H46A C46 H46B 107.0(15) . . ?
N1 C46 H46C 110.4(11) . . ?
H46A C46 H46C 107.9(15) . . ?
H46B C46 H46C 110.3(15) . . ?
N16 C47 H47A 109.9(11) . . ?
N16 C47 H47B 109.1(10) . . ?
H47A C47 H47B 109.5(15) . . ?
N16 C47 H47C 109.5(11) . . ?
H47A C47 H47C 109.7(15) . . ?
H47B C47 H47C 109.2(15) . . ?
N31 C48 H48A 110.0(9) . . ?
N31 C48 H48B 109.5(10) . . ?
H48A C48 H48B 109.3(14) . . ?
N31 C48 H48C 110.6(10) . . ?
H48A C48 H48C 106.8(14) . . ?
H48B C48 H48C 110.7(14) . . ?
H1W1 O1W H1W2 107(2) . . ?
H2W1 O2W H2W2 105.0(16) . . ?
H3W1 O3W H3W2 104.9(16) . . ?
H4W1 O4W H4W2 104(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
C46 N1 C2 C3 -159.63(13) . . . . ?
C45 N1 C2 C3 77.49(14) . . . . ?
N1 C2 C3 N4 -175.21(11) . . . . ?
C2 C3 N4 C5 87.53(16) . . . . ?
C3 N4 C5 O1 2.5(2) . . . . ?
C3 N4 C5 C6 -178.23(11) . . . . ?
O1 C5 C6 N7 -178.73(10) . . . . ?
N4 C5 C6 N7 1.98(15) . . . . ?
O1 C5 C6 C8 2.31(17) . . . . ?
N4 C5 C6 C8 -176.98(11) . . . . ?
C8 C6 N7 C11 0.12(16) . . . . ?
C5 C6 N7 C11 -178.79(10) . . . . ?
N7 C6 C8 C9 -0.91(17) . . . . ?
C5 C6 C8 C9 177.98(10) . . . . ?
C6 C8 C9 C10 0.83(17) . . . . ?
C8 C9 C10 C11 -0.03(17) . . . . ?
C6 N7 C11 C10 0.75(16) . . . . ?
C6 N7 C11 C12 -179.33(9) . . . . ?
C9 C10 C11 N7 -0.80(17) . . . . ?
C9 C10 C11 C12 179.28(10) . . . . ?
N7 C11 C12 O2 -176.99(11) . . . . ?
C10 C11 C12 O2 2.94(17) . . . . ?
N7 C11 C12 N13 3.75(15) . . . . ?
C10 C11 C12 N13 -176.33(10) . . . . ?
O2 C12 N13 C14 2.27(18) . . . . ?
C11 C12 N13 C14 -178.50(10) . . . . ?
C12 N13 C14 C15 125.45(12) . . . . ?
N13 C14 C15 N16 -50.54(15) . . . . ?
C14 C15 N16 C47 177.07(12) . . . . ?
C14 C15 N16 C17 -61.80(14) . . . . ?
C15 N16 C17 C18 166.60(10) . . . . ?
C47 N16 C17 C18 -74.15(14) . . . . ?
N16 C17 C18 N19 -70.45(15) . . . . ?
C17 C18 N19 C20 -100.62(14) . . . . ?
C18 N19 C20 O3 4.91(19) . . . . ?
C18 N19 C20 C21 -174.82(10) . . . . ?
O3 C20 C21 N22 178.12(11) . . . . ?
N19 C20 C21 N22 -2.13(15) . . . . ?
O3 C20 C21 C23 -2.08(18) . . . . ?
N19 C20 C21 C23 177.66(11) . . . . ?
C23 C21 N22 C26 1.64(17) . . . . ?
C20 C21 N22 C26 -178.58(10) . . . . ?
N22 C21 C23 C24 -3.74(19) . . . . ?
C20 C21 C23 C24 176.48(11) . . . . ?
C21 C23 C24 C25 2.0(2) . . . . ?
C23 C24 C25 C26 1.46(19) . . . . ?
C21 N22 C26 C25 2.16(17) . . . . ?
C21 N22 C26 C27 -178.84(10) . . . . ?
C24 C25 C26 N22 -3.73(19) . . . . ?
C24 C25 C26 C27 177.29(11) . . . . ?
N22 C26 C27 O4 174.71(11) . . . . ?
C25 C26 C27 O4 -6.25(17) . . . . ?
N22 C26 C27 N28 -6.23(15) . . . . ?
C25 C26 C27 N28 172.81(11) . . . . ?
O4 C27 N28 C29 -3.34(19) . . . . ?
C26 C27 N28 C29 177.62(10) . . . . ?
C27 N28 C29 C30 -81.91(15) . . . . ?
N28 C29 C30 N31 163.76(11) . . . . ?
C29 C30 N31 C48 -81.55(14) . . . . ?
C29 C30 N31 C32 155.85(11) . . . . ?
C48 N31 C32 C33 73.47(13) . . . . ?
C30 N31 C32 C33 -164.57(10) . . . . ?
N31 C32 C33 N34 66.86(14) . . . . ?
C32 C33 N34 C35 97.14(14) . . . . ?
C33 N34 C35 O5 -0.48(19) . . . . ?
C33 N34 C35 C36 177.86(10) . . . . ?
O5 C35 C36 N37 177.09(11) . . . . ?
N34 C35 C36 N37 -1.33(15) . . . . ?
O5 C35 C36 C38 -0.17(17) . . . . ?
N34 C35 C36 C38 -178.59(11) . . . . ?
C38 C36 N37 C41 2.30(16) . . . . ?
C35 C36 N37 C41 -174.87(10) . . . . ?
N37 C36 C38 C39 -4.03(18) . . . . ?
C35 C36 C38 C39 173.06(10) . . . . ?
C36 C38 C39 C40 1.76(18) . . . . ?
C38 C39 C40 C41 1.88(17) . . . . ?
C36 N37 C41 C40 1.67(16) . . . . ?
C36 N37 C41 C42 -177.96(9) . . . . ?
C39 C40 C41 N37 -3.76(17) . . . . ?
C39 C40 C41 C42 175.86(10) . . . . ?
N37 C41 C42 O6 -172.88(10) . . . . ?
C40 C41 C42 O6 7.49(16) . . . . ?
N37 C41 C42 N43 7.91(15) . . . . ?
C40 C41 C42 N43 -171.73(10) . . . . ?
O6 C42 N43 C44 1.71(17) . . . . ?
C41 C42 N43 C44 -179.10(10) . . . . ?
C42 N43 C44 C45 -127.77(12) . . . . ?
C46 N1 C45 C44 78.18(14) . . . . ?
C2 N1 C45 C44 -159.48(10) . . . . ?
N43 C44 C45 N1 67.14(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4N O6 0.852(17) 2.110(17) 2.9202(15) 158.6(15) 2_565 yes
N13 H13N O6 0.821(15) 2.132(15) 2.9067(14) 157.3(13) 2_565 yes
N19 H19N O1W 0.837(16) 2.485(16) 3.1870(16) 142.0(13) . yes
N28 H28N O1W 0.841(17) 2.587(17) 3.3456(16) 150.8(14) . yes
C30 H30A O5 0.989(15) 2.631(16) 3.5878(16) 162.9(12) 2_655 yes
C32 H32B O5 0.993(15) 2.541(15) 3.5068(16) 164.0(11) 2_655 yes
C33 H33B O2W 0.989(15) 2.629(15) 3.4710(17) 143.0(11) 2 yes
N34 H34N O2W 0.861(16) 2.264(16) 3.0134(15) 145.5(12) . yes
C40 H40A N7 0.951(16) 2.633(16) 3.5796(16) 173.8(12) 2_565 yes
N43 H43N O2W 0.868(16) 2.199(17) 3.0310(14) 160.4(14) . yes
C45 H45B O3W 0.974(15) 2.633(15) 3.5470(16) 156.2(11) . yes
C47 H47A O1 1.01(2) 2.61(2) 3.414(2) 136.4(14) 1_655 yes
O1W H1W1 N16 0.91(2) 1.94(2) 2.8518(15) 172.8(18) . yes
O1W H1W2 O6 0.87(3) 2.47(3) 3.1541(14) 136(2) 2_565 yes
O2W H2W1 O3W 0.90(2) 1.86(2) 2.7540(13) 169.3(17) . yes
O2W H2W2 N31 0.87(2) 2.09(2) 2.9258(14) 163.1(17) . yes
O3W H3W1 O1 0.88(2) 1.88(2) 2.7600(13) 174.8(18) . yes
O3W H3W2 O4W 0.97(2) 1.80(2) 2.7755(15) 175.1(16) 1_455 yes
O4W H4W1 O1W 0.93(3) 1.96(3) 2.8779(17) 169(2) . yes
O4W H4W2 O5 0.92(2) 1.97(3) 2.8327(16) 157(2) 2_655 yes

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.036

