# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_kbjq84h
_database_code_depnum_ccdc_archive 'CCDC 2113443'
loop_
_audit_author_name
_audit_author_address
'Kristin Bowman-James'
;University of Kansas
United States of America
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H51 N12 O6, H O4 P, H2 O4 P, 3(H3 O4 P), 2(H2 O)'
_chemical_formula_sum            'C36 H67 N12 O28 P5'
_chemical_formula_weight         1270.86

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      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                   14.1582(2)
_cell_length_b                   14.7759(3)
_cell_length_c                   14.9206(3)
_cell_angle_alpha                70.4003(10)
_cell_angle_beta                 73.1350(11)
_cell_angle_gamma                69.4031(11)
_cell_volume                     2699.64(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5699
_cell_measurement_theta_min      5.18
_cell_measurement_theta_max      69.59

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.465
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_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 SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            24062
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.177
_diffrn_reflns_theta_max         70.381
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             9422
_reflns_number_gt                6852
_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       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups and O-H) times Ueq(C). 
  
The O-H hydrogens were located and refined as riding on the O atoms.
One of the water molecules (O1W) is disordered over 2-positions with
occupancies refined to 80:20%. The two partial O atoms were refined
with constrained displacement parameters. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+0.6502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9422
_refine_ls_number_parameters     735
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.69866(16) -0.18255(16) 0.40288(17) 0.0422(5) Uani 1 1 d . . . . .
O2 O 0.25487(16) 0.22809(15) 0.36364(16) 0.0382(5) Uani 1 1 d . . . . .
O3 O 0.12690(17) 0.44724(17) 0.28081(16) 0.0410(5) Uani 1 1 d . . . . .
O4 O 0.08755(16) 0.39698(15) -0.15740(14) 0.0347(5) Uani 1 1 d . . . . .
O5 O 0.21495(15) 0.18801(14) -0.05411(15) 0.0327(4) Uani 1 1 d . . . . .
O6 O 0.58087(15) -0.14012(14) 0.22490(15) 0.0325(4) Uani 1 1 d . . . . .
N1 N 0.59725(18) -0.33170(17) 0.33259(17) 0.0307(5) Uani 1 1 d . . . . .
H1 H 0.582698 -0.257158 0.312051 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5432(2) -0.3586(2) 0.4358(2) 0.0370(7) Uani 1 1 d . . . . .
H2A H 0.566741 -0.431953 0.462991 0.044 Uiso 1 1 calc R U . . .
H2B H 0.468261 -0.339483 0.438450 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5640(3) -0.3059(2) 0.4972(2) 0.0399(7) Uani 1 1 d . . . . .
H3A H 0.524313 -0.322492 0.564108 0.048 Uiso 1 1 calc R U . . .
H3B H 0.638004 -0.330469 0.500264 0.048 Uiso 1 1 calc R U . . .
N4 N 0.53563(19) -0.19731(18) 0.45729(18) 0.0334(5) Uani 1 1 d . . . . .
H4 H 0.469915 -0.164790 0.460211 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6045(2) -0.1446(2) 0.4164(2) 0.0312(6) Uani 1 1 d . . . . .
C6 C 0.5584(2) -0.0329(2) 0.3862(2) 0.0286(6) Uani 1 1 d . . . . .
N7 N 0.45613(17) 0.00131(17) 0.40224(16) 0.0272(5) Uani 1 1 d . . . . .
C8 C 0.6221(2) 0.0295(2) 0.3435(2) 0.0334(6) Uani 1 1 d . . . . .
H8 H 0.694828 0.002532 0.333793 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5774(2) 0.1320(2) 0.3152(2) 0.0345(7) Uani 1 1 d . . . . .
H9 H 0.619066 0.176608 0.285955 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4713(2) 0.1684(2) 0.3303(2) 0.0329(6) Uani 1 1 d . . . . .
H10 H 0.438510 0.238127 0.310919 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4142(2) 0.1006(2) 0.3744(2) 0.0284(6) Uani 1 1 d . . . . .
C12 C 0.2986(2) 0.1376(2) 0.3933(2) 0.0305(6) Uani 1 1 d . . . . .
N13 N 0.24876(18) 0.06900(18) 0.44552(18) 0.0325(5) Uani 1 1 d . . . . .
H13 H 0.285158 0.006311 0.463855 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1371(2) 0.0930(2) 0.4735(2) 0.0344(6) Uani 1 1 d . . . . .
H14A H 0.117408 0.030564 0.509499 0.041 Uiso 1 1 calc R U . . .
H14B H 0.107194 0.121985 0.414240 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0916(2) 0.1673(2) 0.5369(2) 0.0309(6) Uani 1 1 d . . . . .
H15A H 0.028145 0.154092 0.581750 0.037 Uiso 1 1 calc R U . . .
H15B H 0.141494 0.157715 0.576382 0.037 Uiso 1 1 calc R U . . .
N16 N 0.06695(18) 0.27388(17) 0.47512(17) 0.0280(5) Uani 1 1 d . . . . .
H16 H 0.121048 0.278311 0.414626 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0347(2) 0.3015(2) 0.4470(2) 0.0323(6) Uani 1 1 d . . . . .
H17A H -0.089974 0.312412 0.504070 0.039 Uiso 1 1 calc R U . . .
H17B H -0.038992 0.244602 0.429011 0.039 Uiso 1 1 calc R U . . .
C18 C -0.0535(2) 0.3939(2) 0.3639(2) 0.0318(6) Uani 1 1 d . . . . .
H18A H -0.126486 0.414388 0.358106 0.038 Uiso 1 1 calc R U . . .
H18B H -0.041458 0.449071 0.378552 0.038 Uiso 1 1 calc R U . . .
N19 N 0.01149(18) 0.37975(17) 0.27156(17) 0.0285(5) Uani 1 1 d . . . . .
H19 H -0.003732 0.347780 0.239841 0.034 Uiso 1 1 calc R U . . .
C20 C 0.0933(2) 0.4140(2) 0.2342(2) 0.0291(6) Uani 1 1 d . . . . .
C21 C 0.1396(2) 0.41632(19) 0.1300(2) 0.0276(6) Uani 1 1 d . . . . .
N22 N 0.08792(18) 0.39489(16) 0.08114(17) 0.0270(5) Uani 1 1 d . . . . .
C23 C 0.2285(2) 0.4466(2) 0.0871(2) 0.0333(6) Uani 1 1 d . . . . .
H23 H 0.266470 0.455637 0.124939 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2602(2) 0.4634(2) -0.0130(2) 0.0360(7) Uani 1 1 d . . . . .
H24 H 0.319774 0.485493 -0.045140 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2037(2) 0.4474(2) -0.0650(2) 0.0311(6) Uani 1 1 d . . . . .
H25 H 0.221358 0.462110 -0.133751 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1206(2) 0.40943(19) -0.0147(2) 0.0269(6) Uani 1 1 d . . . . .
C27 C 0.0622(2) 0.38417(19) -0.0687(2) 0.0277(6) Uani 1 1 d . . . . .
N28 N -0.01490(18) 0.34633(16) -0.01419(17) 0.0276(5) Uani 1 1 d . . . . .
H28 H -0.027004 0.337293 0.049019 0.033 Uiso 1 1 calc R U . . .
C29 C -0.0800(2) 0.3193(2) -0.0547(2) 0.0311(6) Uani 1 1 d . . . . .
H29A H -0.079190 0.358947 -0.123074 0.037 Uiso 1 1 calc R U . . .
H29B H -0.151682 0.337062 -0.018515 0.037 Uiso 1 1 calc R U . . .
C30 C -0.0464(2) 0.2085(2) -0.0511(2) 0.0311(6) Uani 1 1 d . . . . .
H30A H -0.046939 0.168809 0.017252 0.037 Uiso 1 1 calc R U . . .
H30B H -0.096836 0.194385 -0.074842 0.037 Uiso 1 1 calc R U . . .
N31 N 0.05843(18) 0.17513(17) -0.11011(17) 0.0283(5) Uani 1 1 d . . . . .
H31A H 0.105685 0.200891 -0.093066 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0983(2) 0.0624(2) -0.0843(2) 0.0320(6) Uani 1 1 d . . . . .
H32A H 0.067341 0.035978 -0.118158 0.038 Uiso 1 1 calc R U . . .
H32B H 0.076368 0.035765 -0.013650 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2147(2) 0.0254(2) -0.1114(2) 0.0322(6) Uani 1 1 d . . . . .
H33A H 0.234118 -0.042167 -0.121730 0.039 Uiso 1 1 calc R U . . .
H33B H 0.238706 0.070556 -0.173378 0.039 Uiso 1 1 calc R U . . .
N34 N 0.26654(18) 0.02053(16) -0.03781(17) 0.0288(5) Uani 1 1 d . . . . .
H34 H 0.300125 -0.038465 -0.005849 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2649(2) 0.1017(2) -0.0173(2) 0.0271(6) Uani 1 1 d . . . . .
C36 C 0.3299(2) 0.0866(2) 0.0527(2) 0.0269(6) Uani 1 1 d . . . . .
N37 N 0.38883(17) -0.00637(16) 0.08287(16) 0.0258(5) Uani 1 1 d . . . . .
C38 C 0.3308(2) 0.1686(2) 0.0777(2) 0.0317(6) Uani 1 1 d . . . . .
H38 H 0.284702 0.232718 0.057256 0.038 Uiso 1 1 calc R U . . .
C39 C 0.4001(2) 0.1551(2) 0.1329(2) 0.0343(7) Uani 1 1 d . . . . .
H39 H 0.403870 0.209781 0.150317 0.041 Uiso 1 1 calc R U . . .
C40 C 0.4644(2) 0.0593(2) 0.1625(2) 0.0302(6) Uani 1 1 d . . . . .
H40 H 0.514581 0.047587 0.198826 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4541(2) -0.0187(2) 0.13805(19) 0.0268(6) Uani 1 1 d . . . . .
C42 C 0.5191(2) -0.1237(2) 0.17326(19) 0.0270(6) Uani 1 1 d . . . . .
N43 N 0.50581(17) -0.19422(16) 0.14559(17) 0.0282(5) Uani 1 1 d . . . . .
H43 H 0.454222 -0.178863 0.116518 0.034 Uiso 1 1 calc R U . . .
C44 C 0.5739(2) -0.2964(2) 0.1618(2) 0.0333(6) Uani 1 1 d . . . . .
H44A H 0.646049 -0.293552 0.142877 0.040 Uiso 1 1 calc R U . . .
H44B H 0.564575 -0.329885 0.118823 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5563(2) -0.3596(2) 0.2655(2) 0.0366(7) Uani 1 1 d . . . . .
H45A H 0.481649 -0.351377 0.289497 0.044 Uiso 1 1 calc R U . . .
H45B H 0.590402 -0.431029 0.266829 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7112(3) -0.3742(3) 0.3211(3) 0.0477(8) Uani 1 1 d . . . . .
H46A H 0.743173 -0.354674 0.252475 0.071 Uiso 1 1 calc R U . . .
H46B H 0.736604 -0.348371 0.359211 0.071 Uiso 1 1 calc R U . . .
H46C H 0.728558 -0.447355 0.343889 0.071 Uiso 1 1 calc R U . . .
C47 C 0.0688(3) 0.3430(2) 0.5275(2) 0.0376(7) Uani 1 1 d . . . . .
H47A H 0.136411 0.322592 0.544673 0.056 Uiso 1 1 calc R U . . .
H47B H 0.055660 0.411483 0.485581 0.056 Uiso 1 1 calc R U . . .
H47C H 0.015568 0.340330 0.586646 0.056 Uiso 1 1 calc R U . . .
C48 C 0.0610(3) 0.2170(2) -0.2163(2) 0.0381(7) Uani 1 1 d . . . . .
H48A H 0.130959 0.193242 -0.251864 0.057 Uiso 1 1 calc R U . . .
H48B H 0.013472 0.195074 -0.235010 0.057 Uiso 1 1 calc R U . . .
H48C H 0.040431 0.290331 -0.231898 0.057 Uiso 1 1 calc R U . . .
P1 P -0.21850(5) 0.29582(5) 0.25049(5) 0.02472(16) Uani 1 1 d . . . . .
O11 O -0.26976(16) 0.37494(14) 0.31316(14) 0.0338(5) Uani 1 1 d D . . . .
H11 H -0.271405 0.350138 0.373623 0.051 Uiso 1 1 d DR U . . .
O12 O -0.22169(15) 0.19234(13) 0.31778(13) 0.0291(4) Uani 1 1 d . . . . .
O13 O -0.10907(15) 0.29829(14) 0.20286(15) 0.0331(4) Uani 1 1 d . . . . .
O14 O -0.28772(16) 0.33057(15) 0.17643(15) 0.0353(5) Uani 1 1 d . . . . .
P2 P 0.25658(6) -0.19234(5) 0.44643(5) 0.02700(16) Uani 1 1 d . . . . .
O21 O 0.29982(15) -0.15006(14) 0.50481(14) 0.0309(4) Uani 1 1 d D . . . .
H21 H 0.275530 -0.168130 0.565039 0.046 Uiso 1 1 d DR U . . .
O22 O 0.33592(16) -0.18389(16) 0.34778(14) 0.0355(5) Uani 1 1 d D . . . .
H22A H 0.312506 -0.177897 0.298947 0.053 Uiso 1 1 d DR U . . .
O23 O 0.26755(15) -0.30254(14) 0.49905(13) 0.0294(4) Uani 1 1 d . . . . .
O24 O 0.14997(16) -0.13383(15) 0.43251(15) 0.0365(5) Uani 1 1 d . . . . .
P3 P 0.01999(6) 0.03644(5) 0.23737(6) 0.03433(18) Uani 1 1 d . . . . .
O31 O 0.02161(18) 0.13952(17) 0.16770(17) 0.0473(6) Uani 1 1 d D . . . .
H31 H -0.018705 0.190448 0.187435 0.071 Uiso 1 1 d DR U . . .
O32 O -0.09379(19) 0.03376(17) 0.27421(19) 0.0524(6) Uani 1 1 d D . . . .
H32 H -0.136300 0.087255 0.287162 0.079 Uiso 1 1 d DR U . . .
O33 O 0.0635(3) 0.02798(19) 0.3236(2) 0.0706(9) Uani 1 1 d D . . . .
H33 H 0.094527 -0.031331 0.350608 0.106 Uiso 1 1 d DR U . . .
O34 O 0.07640(18) -0.04440(16) 0.18672(17) 0.0447(6) Uani 1 1 d . . . . .
P4 P 0.36211(5) -0.27435(5) -0.00304(5) 0.02653(16) Uani 1 1 d . . . . .
O41 O 0.31348(17) -0.35693(16) 0.07091(15) 0.0386(5) Uani 1 1 d D . . . .
H41 H 0.328532 -0.383639 0.126636 0.058 Uiso 1 1 d DR U . . .
O42 O 0.29899(16) -0.22891(15) -0.08269(15) 0.0356(5) Uani 1 1 d D . . . .
H42 H 0.298406 -0.265633 -0.115920 0.15(3) Uiso 1 1 d DR . . . .
O43 O 0.47551(16) -0.32642(17) -0.04320(18) 0.0440(5) Uani 1 1 d D . . . .
H43A H 0.478508 -0.357560 -0.082723 0.066 Uiso 1 1 d DR U . . .
O44 O 0.36187(15) -0.19914(14) 0.04346(14) 0.0311(4) Uani 1 1 d . . . . .
P5 P 0.28142(6) -0.43548(5) 0.33473(5) 0.02782(16) Uani 1 1 d . . . . .
O51 O 0.18760(15) -0.34038(15) 0.31991(15) 0.0348(5) Uani 1 1 d D . . . .
H51 H 0.206879 -0.291729 0.278191 0.052 Uiso 1 1 d DR U . . .
O52 O 0.32950(17) -0.43791(15) 0.41603(16) 0.0397(5) Uani 1 1 d D . . . .
H52 H 0.303451 -0.388116 0.440798 0.060 Uiso 1 1 d DR U . . .
O53 O 0.23589(19) -0.52566(16) 0.37887(16) 0.0450(6) Uani 1 1 d D . . . .
H53 H 0.202192 -0.532616 0.344394 0.067 Uiso 1 1 d DR U . . .
O54 O 0.35829(17) -0.44102(15) 0.24345(15) 0.0386(5) Uani 1 1 d . . . . .
O1W O 0.5013(3) -0.6072(3) 0.1928(3) 0.0494(11) Uani 0.799(8) 1 d D . P A 1
H1W1 H 0.466112 -0.547370 0.193446 0.074 Uiso 1 1 d DR U . . .
H1W2 H 0.564195 -0.611068 0.185605 0.074 Uiso 1 1 d DR U . . .
O1WA O 0.5227(9) -0.5625(12) 0.1514(11) 0.0494(11) Uani 0.201(8) 1 d D . P A 2
O2W O 0.24415(15) -0.18337(14) 0.21530(14) 0.0324(4) Uani 1 1 d D . . . .
H2W1 H 0.190741 -0.133245 0.205548 0.049 Uiso 1 1 d DR U . . .
H2W2 H 0.280967 -0.191425 0.161210 0.049 Uiso 1 1 d DR U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.236(4) . ?
O2 C12 1.244(3) . ?
O3 C20 1.240(3) . ?
O4 C27 1.233(3) . ?
O5 C35 1.245(3) . ?
O6 C42 1.238(3) . ?
N1 C46 1.491(4) . ?
N1 C2 1.495(4) . ?
N1 C45 1.513(4) . ?
N1 H1 1.0000 . ?
C2 C3 1.526(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.461(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.341(4) . ?
N4 H4 0.8800 . ?
C5 C6 1.506(4) . ?
C6 N7 1.332(4) . ?
C6 C8 1.388(4) . ?
N7 C11 1.341(4) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.505(4) . ?
C12 N13 1.336(4) . ?
N13 C14 1.456(4) . ?
N13 H13 0.8800 . ?
C14 C15 1.536(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N16 1.509(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N16 C47 1.490(4) . ?
N16 C17 1.495(3) . ?
N16 H16 1.0000 . ?
C17 C18 1.508(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N19 1.453(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N19 C20 1.325(4) . ?
N19 H19 0.8800 . ?
C20 C21 1.496(4) . ?
C21 N22 1.340(3) . ?
C21 C23 1.390(4) . ?
N22 C26 1.336(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.509(4) . ?
C27 N28 1.332(4) . ?
N28 C29 1.457(3) . ?
N28 H28 0.8800 . ?
C29 C30 1.522(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N31 1.497(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N31 C48 1.490(4) . ?
N31 C32 1.509(3) . ?
N31 H31A 1.0000 . ?
C32 C33 1.518(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N34 1.459(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N34 C35 1.324(4) . ?
N34 H34 0.8800 . ?
C35 C36 1.498(4) . ?
C36 N37 1.336(3) . ?
C36 C38 1.387(4) . ?
N37 C41 1.336(3) . ?
C38 C39 1.379(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.504(4) . ?
C42 N43 1.328(4) . ?
N43 C44 1.461(3) . ?
N43 H43 0.8800 . ?
C44 C45 1.516(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
P1 O13 1.513(2) . ?
P1 O14 1.5292(19) . ?
P1 O12 1.5297(19) . ?
P1 O11 1.584(2) . ?
O11 H11 0.8489 . ?
P2 O24 1.487(2) . ?
P2 O23 1.525(2) . ?
P2 O22 1.569(2) . ?
P2 O21 1.5708(19) . ?
O21 H21 0.8493 . ?
O22 H22A 0.8513 . ?
P3 O34 1.490(2) . ?
P3 O33 1.532(2) . ?
P3 O31 1.533(2) . ?
P3 O32 1.554(3) . ?
O31 H31 0.8530 . ?
O32 H32 0.8513 . ?
O33 H33 0.8476 . ?
P4 O44 1.4932(19) . ?
P4 O42 1.523(2) . ?
P4 O43 1.553(2) . ?
P4 O41 1.558(2) . ?
O41 H41 0.8461 . ?
O42 H42 0.8523 . ?
O43 H43A 0.8456 . ?
P5 O54 1.483(2) . ?
P5 O52 1.539(2) . ?
P5 O53 1.547(2) . ?
P5 O51 1.561(2) . ?
O51 H51 0.8473 . ?
O52 H52 0.8523 . ?
O53 H53 0.8457 . ?
O1W H1W1 0.8499 . ?
O1W H1W2 0.8489 . ?
O1WA H1W1 0.8727 . ?
O1WA H1W2 0.8669 . ?
O2W H2W1 0.8596 . ?
O2W H2W2 0.8449 . ?

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 C2 112.4(2) . . ?
C46 N1 C45 111.2(2) . . ?
C2 N1 C45 112.3(2) . . ?
C46 N1 H1 106.9 . . ?
C2 N1 H1 106.9 . . ?
C45 N1 H1 106.9 . . ?
N1 C2 C3 111.4(3) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N4 C3 C2 111.6(2) . . ?
N4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 N4 C3 123.4(3) . . ?
C5 N4 H4 118.3 . . ?
C3 N4 H4 118.3 . . ?
O1 C5 N4 124.0(3) . . ?
O1 C5 C6 121.2(3) . . ?
N4 C5 C6 114.7(2) . . ?
N7 C6 C8 123.0(3) . . ?
N7 C6 C5 117.1(3) . . ?
C8 C6 C5 119.9(3) . . ?
C6 N7 C11 117.7(2) . . ?
C9 C8 C6 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
C6 C8 H8 120.7 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N7 C11 C10 123.5(3) . . ?
N7 C11 C12 116.8(2) . . ?
C10 C11 C12 119.7(3) . . ?
O2 C12 N13 123.8(3) . . ?
O2 C12 C11 120.0(3) . . ?
N13 C12 C11 116.2(2) . . ?
C12 N13 C14 123.1(2) . . ?
C12 N13 H13 118.4 . . ?
C14 N13 H13 118.4 . . ?
N13 C14 C15 112.8(2) . . ?
N13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N16 C15 C14 110.8(2) . . ?
N16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C47 N16 C17 111.8(2) . . ?
C47 N16 C15 110.2(2) . . ?
C17 N16 C15 109.8(2) . . ?
C47 N16 H16 108.3 . . ?
C17 N16 H16 108.3 . . ?
C15 N16 H16 108.3 . . ?
N16 C17 C18 114.1(2) . . ?
N16 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N16 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N19 C18 C17 113.4(2) . . ?
N19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
N19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 N19 C18 121.3(2) . . ?
C20 N19 H19 119.3 . . ?
C18 N19 H19 119.3 . . ?
O3 C20 N19 122.4(3) . . ?
O3 C20 C21 121.3(3) . . ?
N19 C20 C21 116.2(2) . . ?
N22 C21 C23 123.4(3) . . ?
N22 C21 C20 116.9(2) . . ?
C23 C21 C20 119.6(2) . . ?
C26 N22 C21 117.7(2) . . ?
C21 C23 C24 118.0(3) . . ?
C21 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N22 C26 C25 122.8(3) . . ?
N22 C26 C27 117.2(2) . . ?
C25 C26 C27 120.0(3) . . ?
O4 C27 N28 123.8(3) . . ?
O4 C27 C26 120.5(3) . . ?
N28 C27 C26 115.7(2) . . ?
C27 N28 C29 122.8(2) . . ?
C27 N28 H28 118.6 . . ?
C29 N28 H28 118.6 . . ?
N28 C29 C30 113.2(2) . . ?
N28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
N31 C30 C29 113.4(2) . . ?
N31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
N31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C48 N31 C30 112.4(2) . . ?
C48 N31 C32 111.1(2) . . ?
C30 N31 C32 110.8(2) . . ?
C48 N31 H31A 107.4 . . ?
C30 N31 H31A 107.4 . . ?
C32 N31 H31A 107.4 . . ?
N31 C32 C33 112.7(2) . . ?
N31 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
N31 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
N34 C33 C32 113.1(2) . . ?
N34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
N34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 N34 C33 122.4(2) . . ?
C35 N34 H34 118.8 . . ?
C33 N34 H34 118.8 . . ?
O5 C35 N34 123.9(2) . . ?
O5 C35 C36 119.3(2) . . ?
N34 C35 C36 116.8(2) . . ?
N37 C36 C38 123.9(2) . . ?
N37 C36 C35 116.5(2) . . ?
C38 C36 C35 119.5(2) . . ?
C36 N37 C41 116.8(2) . . ?
C39 C38 C36 118.5(3) . . ?
C39 C38 H38 120.7 . . ?
C36 C38 H38 120.7 . . ?
C38 C39 C40 118.3(3) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N37 C41 C40 123.5(2) . . ?
N37 C41 C42 116.7(2) . . ?
C40 C41 C42 119.8(2) . . ?
O6 C42 N43 123.9(2) . . ?
O6 C42 C41 119.8(2) . . ?
N43 C42 C41 116.3(2) . . ?
C42 N43 C44 122.2(2) . . ?
C42 N43 H43 118.9 . . ?
C44 N43 H43 118.9 . . ?
N43 C44 C45 114.4(2) . . ?
N43 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
N43 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
N1 C45 C44 112.6(2) . . ?
N1 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
N1 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N16 C47 H47A 109.5 . . ?
N16 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N16 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N31 C48 H48A 109.5 . . ?
N31 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N31 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O13 P1 O14 112.28(12) . . ?
O13 P1 O12 111.16(11) . . ?
O14 P1 O12 111.64(11) . . ?
O13 P1 O11 109.89(12) . . ?
O14 P1 O11 103.40(11) . . ?
O12 P1 O11 108.12(11) . . ?
P1 O11 H11 114.5 . . ?
O24 P2 O23 113.52(12) . . ?
O24 P2 O22 111.77(12) . . ?
O23 P2 O22 109.40(11) . . ?
O24 P2 O21 113.18(12) . . ?
O23 P2 O21 106.67(11) . . ?
O22 P2 O21 101.53(11) . . ?
P2 O21 H21 110.0 . . ?
P2 O22 H22A 114.9 . . ?
O34 P3 O33 114.46(14) . . ?
O34 P3 O31 110.84(14) . . ?
O33 P3 O31 106.33(15) . . ?
O34 P3 O32 108.08(14) . . ?
O33 P3 O32 108.67(18) . . ?
O31 P3 O32 108.30(13) . . ?
P3 O31 H31 116.8 . . ?
P3 O32 H32 115.1 . . ?
P3 O33 H33 114.1 . . ?
O44 P4 O42 113.06(11) . . ?
O44 P4 O43 108.26(12) . . ?
O42 P4 O43 110.92(13) . . ?
O44 P4 O41 111.90(12) . . ?
O42 P4 O41 104.84(12) . . ?
O43 P4 O41 107.72(13) . . ?
P4 O41 H41 120.7 . . ?
P4 O42 H42 119.4 . . ?
P4 O43 H43A 110.8 . . ?
O54 P5 O52 111.72(13) . . ?
O54 P5 O53 113.85(13) . . ?
O52 P5 O53 103.35(12) . . ?
O54 P5 O51 111.92(12) . . ?
O52 P5 O51 109.61(11) . . ?
O53 P5 O51 105.88(13) . . ?
P5 O51 H51 110.3 . . ?
P5 O52 H52 116.7 . . ?
P5 O53 H53 115.6 . . ?
H1W1 O1W H1W2 108.0 . . ?
H1W1 O1WA H1W2 104.3 . . ?
H2W1 O2W H2W2 109.1 . . ?

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 69.1(3) . . . . ?
C45 N1 C2 C3 -164.7(2) . . . . ?
N1 C2 C3 N4 56.0(3) . . . . ?
C2 C3 N4 C5 -110.4(3) . . . . ?
C3 N4 C5 O1 4.6(5) . . . . ?
C3 N4 C5 C6 -176.0(2) . . . . ?
O1 C5 C6 N7 179.0(3) . . . . ?
N4 C5 C6 N7 -0.4(4) . . . . ?
O1 C5 C6 C8 -0.9(4) . . . . ?
N4 C5 C6 C8 179.7(3) . . . . ?
C8 C6 N7 C11 0.8(4) . . . . ?
C5 C6 N7 C11 -179.1(2) . . . . ?
N7 C6 C8 C9 -0.7(4) . . . . ?
C5 C6 C8 C9 179.2(2) . . . . ?
C6 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C6 N7 C11 C10 0.0(4) . . . . ?
C6 N7 C11 C12 -179.9(2) . . . . ?
C9 C10 C11 N7 -0.9(4) . . . . ?
C9 C10 C11 C12 179.1(3) . . . . ?
N7 C11 C12 O2 -175.3(2) . . . . ?
C10 C11 C12 O2 4.7(4) . . . . ?
N7 C11 C12 N13 7.0(4) . . . . ?
C10 C11 C12 N13 -172.9(3) . . . . ?
O2 C12 N13 C14 0.0(4) . . . . ?
C11 C12 N13 C14 177.5(3) . . . . ?
C12 N13 C14 C15 -60.8(4) . . . . ?
N13 C14 C15 N16 89.9(3) . . . . ?
C14 C15 N16 C47 -154.6(2) . . . . ?
C14 C15 N16 C17 81.8(3) . . . . ?
C47 N16 C17 C18 73.6(3) . . . . ?
C15 N16 C17 C18 -163.7(2) . . . . ?
N16 C17 C18 N19 69.3(3) . . . . ?
C17 C18 N19 C20 -102.2(3) . . . . ?
C18 N19 C20 O3 10.1(4) . . . . ?
C18 N19 C20 C21 -166.3(2) . . . . ?
O3 C20 C21 N22 -168.9(2) . . . . ?
N19 C20 C21 N22 7.5(4) . . . . ?
O3 C20 C21 C23 6.7(4) . . . . ?
N19 C20 C21 C23 -176.9(2) . . . . ?
C23 C21 N22 C26 -4.1(4) . . . . ?
C20 C21 N22 C26 171.3(2) . . . . ?
N22 C21 C23 C24 5.5(4) . . . . ?
C20 C21 C23 C24 -169.8(2) . . . . ?
C21 C23 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 -3.8(4) . . . . ?
C21 N22 C26 C25 -1.4(4) . . . . ?
C21 N22 C26 C27 179.5(2) . . . . ?
C24 C25 C26 N22 5.3(4) . . . . ?
C24 C25 C26 C27 -175.6(2) . . . . ?
N22 C26 C27 O4 179.1(2) . . . . ?
C25 C26 C27 O4 0.0(4) . . . . ?
N22 C26 C27 N28 -2.2(3) . . . . ?
C25 C26 C27 N28 178.7(2) . . . . ?
O4 C27 N28 C29 -2.3(4) . . . . ?
C26 C27 N28 C29 179.1(2) . . . . ?
C27 N28 C29 C30 96.6(3) . . . . ?
N28 C29 C30 N31 -63.0(3) . . . . ?
C29 C30 N31 C48 -69.3(3) . . . . ?
C29 C30 N31 C32 165.7(2) . . . . ?
C48 N31 C32 C33 75.9(3) . . . . ?
C30 N31 C32 C33 -158.4(2) . . . . ?
N31 C32 C33 N34 84.4(3) . . . . ?
C32 C33 N34 C35 -67.0(4) . . . . ?
C33 N34 C35 O5 4.3(5) . . . . ?
C33 N34 C35 C36 -174.2(3) . . . . ?
O5 C35 C36 N37 -174.1(3) . . . . ?
N34 C35 C36 N37 4.5(4) . . . . ?
O5 C35 C36 C38 2.0(4) . . . . ?
N34 C35 C36 C38 -179.5(3) . . . . ?
C38 C36 N37 C41 -2.0(4) . . . . ?
C35 C36 N37 C41 173.9(2) . . . . ?
N37 C36 C38 C39 3.4(5) . . . . ?
C35 C36 C38 C39 -172.3(3) . . . . ?
C36 C38 C39 C40 -1.3(5) . . . . ?
C38 C39 C40 C41 -2.0(4) . . . . ?
C36 N37 C41 C40 -1.6(4) . . . . ?
C36 N37 C41 C42 179.0(2) . . . . ?
C39 C40 C41 N37 3.6(4) . . . . ?
C39 C40 C41 C42 -177.1(3) . . . . ?
N37 C41 C42 O6 -179.8(3) . . . . ?
C40 C41 C42 O6 0.8(4) . . . . ?
N37 C41 C42 N43 0.3(4) . . . . ?
C40 C41 C42 N43 -179.0(3) . . . . ?
O6 C42 N43 C44 -9.3(4) . . . . ?
C41 C42 N43 C44 170.6(3) . . . . ?
C42 N43 C44 C45 75.9(3) . . . . ?
C46 N1 C45 C44 -78.0(3) . . . . ?
C2 N1 C45 C44 155.2(2) . . . . ?
N43 C44 C45 N1 -74.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#C2 H2B O22  0.99 2.64 3.411(4) 134.6 . yes 
#C2 H2B O23  0.99 2.63 3.595(4) 163.6 . yes 
#C10 H10 O1W^a  0.95 2.63 3.363(6) 133.9 1_565 yes 
#N16 H16 O3  1.00 2.63 3.287(3) 123.1 . yes 
#C17 H17B O24  0.99 2.66 3.192(4) 113.9 2_556 yes 
#C18 H18A O11  0.99 2.61 3.481(4) 147.4 . yes 
#C47 H47A O1  0.98 2.63 3.518(4) 150.7 2_656 yes 
N1 H1 O6 1.00 1.78 2.711(3) 153.8 . yes
C2 H2A O52 0.99 2.52 3.349(3) 141.5 2_646 yes
N4 H4 O21 0.88 2.26 3.075(3) 154.8 . yes
N13 H13 O21 0.88 2.13 2.930(3) 150.6 . yes
C14 H14B O33 0.99 2.55 3.242(4) 127.1 . yes
C15 H15B O1 0.99 2.53 3.439(4) 152.0 2_656 yes
N16 H16 O2 1.00 1.81 2.688(3) 144.7 . yes
C17 H17A O23 0.99 2.58 3.155(3) 116.7 2_556 yes
N19 H19 O13 0.88 2.14 2.950(3) 152.8 . yes
N28 H28 O13 0.88 2.23 3.064(3) 157.3 . yes
C29 H29B O41 0.99 2.52 3.220(3) 127.4 2 yes
C30 H30A O31 0.99 2.55 3.394(4) 143.6 . yes
N31 H31A O5 1.00 1.73 2.669(3) 153.9 . yes
C32 H32A O34 0.99 2.48 3.384(4) 151.7 2 yes
C33 H33A O42 0.99 2.50 3.433(3) 157.1 . yes
N34 H34 O44 0.88 2.16 3.009(3) 160.8 . yes
N43 H43 O44 0.88 2.08 2.909(3) 157.6 . yes
C46 H46A O4 0.98 2.39 3.168(4) 135.8 2_655 yes
C46 H46B O1 0.98 2.58 3.373(4) 138.0 . yes
C48 H48C O4 0.98 2.55 3.232(4) 126.5 . yes
O11 H11 O23 0.85 1.80 2.648(3) 175.5 2_556 yes
O21 H21 O12 0.85 1.66 2.510(3) 174.6 2_556 yes
O22 H22A O2W 0.85 1.82 2.659(3) 166.5 . yes
O31 H31 O13 0.85 1.69 2.532(3) 166.7 . yes
O32 H32 O12 0.85 1.71 2.558(3) 177.8 . yes
O33 H33 O24 0.85 1.70 2.519(3) 162.5 . yes
O41 H41 O54 0.85 1.77 2.612(3) 178.8 . yes
O42 H42 O14 0.85 1.59 2.438(3) 175.5 2 yes
O43 H43A O1W^a 0.85 1.80 2.621(4) 162.6 2_645 yes
O43 H43A O1WA^b 0.85 1.81 2.650(14) 171.3 2_645 yes
O51 H51 O2W 0.85 1.74 2.571(3) 167.2 . yes
O52 H52 O23 0.85 1.63 2.470(3) 170.8 . yes
O53 H53 O3 0.85 1.77 2.611(3) 175.5 1_545 yes
O1W^a H1W1 O54 0.85 1.95 2.749(4) 156.7 . yes
O1WA^b H1W1 O54 0.87 1.95 2.718(11) 146.4 . yes
O1W^a H1W2 O14 0.85 1.95 2.761(4) 159.7 1_645 yes
O1WA^b H1W2 O14 0.87 1.95 2.654(11) 137.5 1_645 yes
O2W H2W1 O34 0.86 1.72 2.571(3) 172.5 . yes
O2W H2W2 O44 0.84 1.81 2.656(3) 175.4 . yes

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.061



# start Validation Reply Form
_vrf_PLAT029_kbjq84h             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.947 Why?  
RESPONSE:
Physical limitations of the instrument prevented collection of a more
complete data set to this resolution without removing and remounting
the data crystal. Removing and remounting of the crystal would have
resulted in loss of the crystal.
;
_vrf_PLAT417_kbjq84h             
;
PROBLEM: Short Inter D-H..H-D       H1W2     ..H43A     .       2.04 Ang.  
RESPONSE:
The H-positions used for O-H were located but allowed to ride on
the corresponding O-atom it is bonded to with geometrical restraints. 
As data could only be collected to less than 0.82\%A resolution and
the data past 0.9\%A are very weak the H-postions are not very
reliable and could not be refined.
;
# end Validation Reply Form
