# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
# 
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data_1_hyptet12ab
_database_code_depnum_ccdc_archive 'CCDC 1841329'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
###############################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[(C8 H20 N), (H3 O6 P2)], 0.5(H4 O6 P2), 2(H2 O)'
_chemical_formula_sum            'C8 H29 N O11 P3'
_chemical_formula_weight         408.23

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                   7.450(2)
_cell_length_b                   27.279(5)
_cell_length_c                   27.574(5)
_cell_angle_alpha                82.32(2)
_cell_angle_beta                 88.01(2)
_cell_angle_gamma                89.19(2)
_cell_volume                     5550(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    27922
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      77.73

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             2604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.437
_shelx_estimated_absorpt_T_min   0.278
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX, Onyx'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.1956
_diffrn_reflns_number            81978
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         77.942
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23476
_reflns_number_gt                15851
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
In the diffraction pattern of the crystal one may select six times smaller 
cell based on strong reflections with the cell parameters: a = 7.45, b = 9.95, 
c = 13.64 A, alpha = 70.3 deg, beta = 89.2 deg, gamma = 77.0 deg, V about 
926 A3; (transformation matrix small cell into big cell: 1 0 0 0 0 2 1 -3 1). 
Systematically weaker reflections can be described as first-order satellites 
with two modulation vectors: q1 (0, 1/6, 1/2) and q2 (0, 1/2, 1/2). In room 
temperature the q vectors remain unchanged, but the intensity of modulation 
reflections decreases. It stands for the commensurate character of modulation 
and has allowed us to solve the structure in the six-fold increased cell 
within the ordinary 3D space group.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1163P)²+0.6347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2015'
_refine_ls_extinction_coef       0.00061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         23476
_refine_ls_number_parameters     1334
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.2005
_refine_ls_wR_factor_gt          0.1748
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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
P1A P 0.38705(5) 0.08511(2) 0.19228(2) 0.01176(10) Uani 1 1 d . . . . .
P2A P 0.10597(5) 0.08454(2) 0.17273(2) 0.01278(10) Uani 1 1 d . . . . .
O1A O 0.50864(14) 0.08320(4) 0.14838(4) 0.0152(2) Uani 1 1 d . . . . .
O2A O 0.40326(15) 0.13148(4) 0.21865(4) 0.0182(2) Uani 1 1 d . . . . .
H2A H 0.4736 0.1517 0.2024 0.027 Uiso 1 1 calc R U . . .
O3A O 0.41050(15) 0.04166(4) 0.23403(4) 0.0169(2) Uani 1 1 d . . . . .
H3A H 0.3886 0.0149 0.2237 0.025 Uiso 1 1 calc R U . . .
O4A O 0.06747(15) 0.03436(4) 0.15878(5) 0.0202(2) Uani 1 1 d . . . . .
O5A O 0.07599(14) 0.12836(4) 0.13401(4) 0.0152(2) Uani 1 1 d . . . . .
O6A O -0.00584(15) 0.09069(4) 0.22068(4) 0.0195(2) Uani 1 1 d . . . . .
H6A H -0.0217 0.1209 0.2226 0.029 Uiso 1 1 calc R U . . .
P1B P 0.27873(5) 0.24867(2) 0.13804(2) 0.01235(10) Uani 1 1 d . . . . .
P2B P 0.56263(5) 0.24911(2) 0.15499(2) 0.01241(10) Uani 1 1 d . . . . .
O1B O 0.16549(15) 0.24950(4) 0.18376(4) 0.0166(2) Uani 1 1 d . . . . .
O2B O 0.25916(16) 0.20303(4) 0.11110(4) 0.0190(2) Uani 1 1 d . . . . .
H2B H 0.1946 0.1820 0.1283 0.029 Uiso 1 1 calc R U . . .
O3B O 0.24587(15) 0.29273(4) 0.09752(4) 0.0178(2) Uani 1 1 d . . . . .
H3B H 0.2743 0.3192 0.1076 0.027 Uiso 1 1 calc R U . . .
O4B O 0.60474(15) 0.29909(4) 0.16911(4) 0.0193(2) Uani 1 1 d . . . . .
O5B O 0.59574(14) 0.20477(4) 0.19311(4) 0.0152(2) Uani 1 1 d . . . . .
O6B O 0.66985(15) 0.24302(4) 0.10618(4) 0.0175(2) Uani 1 1 d . . . . .
H6B H 0.6944 0.2130 0.1054 0.026 Uiso 1 1 calc R U . . .
P1C P 0.22741(5) 0.41932(2) 0.13874(2) 0.01369(11) Uani 1 1 d . . . . .
P2C P 0.43686(5) 0.41371(2) 0.19250(2) 0.01372(10) Uani 1 1 d . . . . .
O1C O 0.26835(16) 0.38421(4) 0.10269(4) 0.0188(2) Uani 1 1 d . . . . .
O2C O 0.04623(15) 0.41160(4) 0.16769(4) 0.0209(2) Uani 1 1 d . . . . .
H2C H 0.0224 0.3813 0.1725 0.031 Uiso 1 1 calc R U . . .
O3C O 0.22919(16) 0.47407(4) 0.11382(4) 0.0199(2) Uani 1 1 d . . . . .
H3C H 0.1832 0.4924 0.1332 0.030 Uiso 1 1 calc R U . . .
O4C O 0.39551(16) 0.44866(4) 0.22860(4) 0.0190(2) Uani 1 1 d . . . . .
O5C O 0.61814(15) 0.42163(4) 0.16354(4) 0.0209(2) Uani 1 1 d . . . . .
H5C H 0.6457 0.4516 0.1607 0.031 Uiso 1 1 calc R U . . .
O6C O 0.43527(16) 0.35897(4) 0.21729(4) 0.0200(2) Uani 1 1 d . . . . .
H6C H 0.4835 0.3408 0.1981 0.030 Uiso 1 1 calc R U . . .
P1D P 0.38656(5) 0.58428(2) 0.19429(2) 0.01246(10) Uani 1 1 d . . . . .
P2D P 0.10319(5) 0.58396(2) 0.17686(2) 0.01278(10) Uani 1 1 d . . . . .
O1D O 0.50109(15) 0.58397(4) 0.14869(4) 0.0168(2) Uani 1 1 d . . . . .
O2D O 0.40502(16) 0.62958(4) 0.22191(4) 0.0193(2) Uani 1 1 d . . . . .
H2D H 0.4697 0.6509 0.2051 0.029 Uiso 1 1 calc R U . . .
O3D O 0.41900(15) 0.53988(4) 0.23442(4) 0.0177(2) Uani 1 1 d . . . . .
H3D H 0.3924 0.5135 0.2239 0.027 Uiso 1 1 calc R U . . .
O4D O 0.06158(15) 0.53425(4) 0.16215(4) 0.0195(2) Uani 1 1 d . . . . .
O5D O 0.07100(14) 0.62862(4) 0.13923(4) 0.0151(2) Uani 1 1 d . . . . .
O6D O -0.00489(15) 0.58946(4) 0.22568(4) 0.0181(2) Uani 1 1 d . . . . .
H6D H -0.0220 0.6196 0.2279 0.027 Uiso 1 1 calc R U . . .
P1E P 0.27997(5) 0.74794(2) 0.14198(2) 0.01163(10) Uani 1 1 d . . . . .
P2E P 0.56044(5) 0.74838(2) 0.16218(2) 0.01227(10) Uani 1 1 d . . . . .
O1E O 0.15709(14) 0.74937(4) 0.18571(4) 0.0154(2) Uani 1 1 d . . . . .
O2E O 0.26512(15) 0.70199(4) 0.11500(4) 0.0177(2) Uani 1 1 d . . . . .
H2E H 0.1902 0.6823 0.1301 0.027 Uiso 1 1 calc R U . . .
O3E O 0.25772(15) 0.79170(4) 0.10058(4) 0.0166(2) Uani 1 1 d . . . . .
H3E H 0.2835 0.8182 0.1109 0.025 Uiso 1 1 calc R U . . .
O4E O 0.59814(15) 0.79834(4) 0.17688(4) 0.0198(2) Uani 1 1 d . . . . .
O5E O 0.58955(14) 0.70422(4) 0.20049(4) 0.0150(2) Uani 1 1 d . . . . .
O6E O 0.67368(15) 0.74284(4) 0.11423(4) 0.0186(2) Uani 1 1 d . . . . .
H6E H 0.6891 0.7127 0.1118 0.028 Uiso 1 1 calc R U . . .
P1F P 0.23314(5) 0.92003(2) 0.13942(2) 0.01307(10) Uani 1 1 d . . . . .
P2F P 0.43374(5) 0.91305(2) 0.19568(2) 0.01319(10) Uani 1 1 d . . . . .
O1F O 0.27405(15) 0.88374(4) 0.10450(4) 0.0180(2) Uani 1 1 d . . . . .
O2F O 0.04723(15) 0.91456(4) 0.16625(4) 0.0200(2) Uani 1 1 d . . . . .
H2F H 0.0200 0.8845 0.1716 0.030 Uiso 1 1 calc R U . . .
O3F O 0.24579(16) 0.97442(4) 0.11380(4) 0.0193(2) Uani 1 1 d . . . . .
H3F H 0.1953 0.9934 0.1318 0.029 Uiso 1 1 calc R U . . .
O4F O 0.39341(16) 0.94944(4) 0.23054(4) 0.0179(2) Uani 1 1 d . . . . .
O5F O 0.61987(15) 0.91832(4) 0.16877(4) 0.0201(2) Uani 1 1 d . . . . .
H5F H 0.6463 0.9484 0.1627 0.030 Uiso 1 1 calc R U . . .
O6F O 0.42027(16) 0.85883(4) 0.22137(4) 0.0189(2) Uani 1 1 d . . . . .
H6F H 0.4692 0.8397 0.2033 0.028 Uiso 1 1 calc R U . . .
P1G P -0.06030(5) 0.08152(2) 0.47103(2) 0.01197(10) Uani 1 1 d . . . . .
P2G P 0.22298(5) 0.08294(2) 0.48852(2) 0.01273(10) Uani 1 1 d . . . . .
O1G O -0.17609(15) 0.08281(4) 0.51621(4) 0.0158(2) Uani 1 1 d . . . . .
O2G O -0.07923(16) 0.03534(4) 0.44473(4) 0.0190(2) Uani 1 1 d . . . . .
H2G H -0.1432 0.0143 0.4622 0.029 Uiso 1 1 calc R U . . .
O3G O -0.09226(15) 0.12508(4) 0.42992(4) 0.0171(2) Uani 1 1 d . . . . .
H3G H -0.0654 0.1518 0.4398 0.026 Uiso 1 1 calc R U . . .
O4G O 0.26250(14) 0.13366(4) 0.50098(4) 0.0194(2) Uani 1 1 d . . . . .
O5G O 0.25550(14) 0.03993(4) 0.52798(4) 0.0159(2) Uani 1 1 d . . . . .
O6G O 0.33199(15) 0.07569(4) 0.44042(4) 0.0184(2) Uani 1 1 d . . . . .
H6G H 0.3563 0.0455 0.4404 0.028 Uiso 1 1 calc R U . . .
P1H P 0.09746(5) 0.24654(2) 0.52519(2) 0.01324(10) Uani 1 1 d . . . . .
P2H P -0.10855(5) 0.25282(2) 0.47044(2) 0.01354(11) Uani 1 1 d . . . . .
O1H O 0.05666(16) 0.28177(4) 0.56103(4) 0.0181(2) Uani 1 1 d . . . . .
O2H O 0.28075(15) 0.25344(4) 0.49715(4) 0.0202(2) Uani 1 1 d . . . . .
H2H H 0.3086 0.2835 0.4935 0.030 Uiso 1 1 calc R U . . .
O3H O 0.09041(16) 0.19179(4) 0.55002(4) 0.0193(2) Uani 1 1 d . . . . .
H3H H 0.1389 0.1733 0.5312 0.029 Uiso 1 1 calc R U . . .
O4H O -0.06900(16) 0.21690(4) 0.43520(4) 0.0190(2) Uani 1 1 d . . . . .
O5H O -0.29171(15) 0.24650(4) 0.49873(4) 0.0205(2) Uani 1 1 d . . . . .
H5H H -0.3181 0.2164 0.5037 0.031 Uiso 1 1 calc R U . . .
O6H O -0.10215(16) 0.30724(4) 0.44484(4) 0.0196(2) Uani 1 1 d . . . . .
H6H H -0.1472 0.3261 0.4638 0.029 Uiso 1 1 calc R U . . .
P1I P 0.04711(5) 0.41805(2) 0.52427(2) 0.01188(10) Uani 1 1 d . . . . .
P2I P -0.23426(5) 0.41872(2) 0.50498(2) 0.01240(10) Uani 1 1 d . . . . .
O1I O 0.16690(15) 0.41723(4) 0.47988(4) 0.0163(2) Uani 1 1 d . . . . .
O2I O 0.06385(15) 0.46338(4) 0.55202(4) 0.0181(2) Uani 1 1 d . . . . .
H2I H 0.1424 0.4825 0.5378 0.027 Uiso 1 1 calc R U . . .
O3I O 0.07085(15) 0.37369(4) 0.56489(4) 0.0167(2) Uani 1 1 d . . . . .
H3I H 0.0544 0.3472 0.5534 0.025 Uiso 1 1 calc R U . . .
O4I O -0.27508(14) 0.36945(4) 0.48913(4) 0.0188(2) Uani 1 1 d . . . . .
O5I O -0.26423(14) 0.46399(4) 0.46786(4) 0.0149(2) Uani 1 1 d . . . . .
O6I O -0.34509(15) 0.42346(4) 0.55345(4) 0.0184(2) Uani 1 1 d . . . . .
H6I H -0.3567 0.4535 0.5570 0.028 Uiso 1 1 calc R U . . .
N1A N 0.46278(17) 0.21425(4) 0.34053(4) 0.0167(2) Uani 1 1 d . . . . .
C1A C 0.56524(19) 0.16997(5) 0.36587(5) 0.0196(3) Uani 1 1 d . . . . .
H1A1 H 0.6661 0.1823 0.3831 0.024 Uiso 1 1 calc R U . . .
H1A2 H 0.4841 0.1516 0.3909 0.024 Uiso 1 1 calc R U . . .
C2A C 0.6398(2) 0.13417(6) 0.33266(6) 0.0271(3) Uani 1 1 d . . . . .
H2A1 H 0.5405 0.1191 0.3178 0.041 Uiso 1 1 calc R U . . .
H2A2 H 0.7101 0.1083 0.3518 0.041 Uiso 1 1 calc R U . . .
H2A3 H 0.7171 0.1520 0.3069 0.041 Uiso 1 1 calc R U . . .
C3A C 0.3945(2) 0.24289(6) 0.38081(5) 0.0198(3) Uani 1 1 d . . . . .
H3A1 H 0.4988 0.2551 0.3968 0.024 Uiso 1 1 calc R U . . .
H3A2 H 0.3276 0.2201 0.4058 0.024 Uiso 1 1 calc R U . . .
C4A C 0.2733(2) 0.28650(5) 0.36372(6) 0.0245(3) Uani 1 1 d . . . . .
H4A1 H 0.3340 0.3079 0.3369 0.037 Uiso 1 1 calc R U . . .
H4A2 H 0.2464 0.3054 0.3910 0.037 Uiso 1 1 calc R U . . .
H4A3 H 0.1612 0.2744 0.3522 0.037 Uiso 1 1 calc R U . . .
C5A C 0.58450(19) 0.24585(5) 0.30360(5) 0.0215(3) Uani 1 1 d . . . . .
H5A1 H 0.6204 0.2261 0.2772 0.026 Uiso 1 1 calc R U . . .
H5A2 H 0.5136 0.2746 0.2886 0.026 Uiso 1 1 calc R U . . .
C6A C 0.7529(2) 0.26500(7) 0.32341(6) 0.0334(4) Uani 1 1 d . . . . .
H6A1 H 0.7200 0.2857 0.3489 0.050 Uiso 1 1 calc R U . . .
H6A2 H 0.8209 0.2847 0.2968 0.050 Uiso 1 1 calc R U . . .
H6A3 H 0.8271 0.2370 0.3374 0.050 Uiso 1 1 calc R U . . .
C7A C 0.31160(18) 0.19808(5) 0.31122(5) 0.0190(3) Uani 1 1 d . . . . .
H7A1 H 0.3634 0.1790 0.2859 0.023 Uiso 1 1 calc R U . . .
H7A2 H 0.2524 0.2279 0.2941 0.023 Uiso 1 1 calc R U . . .
C8A C 0.1706(2) 0.16680(6) 0.34144(6) 0.0246(3) Uani 1 1 d . . . . .
H8A1 H 0.2269 0.1366 0.3577 0.037 Uiso 1 1 calc R U . . .
H8A2 H 0.0774 0.1580 0.3200 0.037 Uiso 1 1 calc R U . . .
H8A3 H 0.1163 0.1856 0.3662 0.037 Uiso 1 1 calc R U . . .
N1B N -0.13432(17) 0.45211(4) 0.32366(4) 0.0169(2) Uani 1 1 d . . . . .
C1B C -0.0646(2) 0.42395(6) 0.28293(5) 0.0192(3) Uani 1 1 d . . . . .
H1B1 H 0.0038 0.4469 0.2585 0.023 Uiso 1 1 calc R U . . .
H1B2 H -0.1683 0.4121 0.2664 0.023 Uiso 1 1 calc R U . . .
C2B C 0.0554(2) 0.37988(5) 0.30015(6) 0.0251(3) Uani 1 1 d . . . . .
H2B1 H 0.1665 0.3916 0.3125 0.038 Uiso 1 1 calc R U . . .
H2B2 H 0.0842 0.3614 0.2727 0.038 Uiso 1 1 calc R U . . .
H2B3 H -0.0074 0.3582 0.3264 0.038 Uiso 1 1 calc R U . . .
C3B C -0.23594(19) 0.49653(5) 0.29831(5) 0.0194(3) Uani 1 1 d . . . . .
H3B1 H -0.1544 0.5148 0.2733 0.023 Uiso 1 1 calc R U . . .
H3B2 H -0.3369 0.4843 0.2810 0.023 Uiso 1 1 calc R U . . .
C4B C -0.3102(2) 0.53235(6) 0.33166(6) 0.0273(3) Uani 1 1 d . . . . .
H4B1 H -0.3907 0.5148 0.3568 0.041 Uiso 1 1 calc R U . . .
H4B2 H -0.3771 0.5589 0.3124 0.041 Uiso 1 1 calc R U . . .
H4B3 H -0.2110 0.5466 0.3474 0.041 Uiso 1 1 calc R U . . .
C5B C -0.25714(19) 0.42025(5) 0.35993(5) 0.0214(3) Uani 1 1 d . . . . .
H5B1 H -0.1863 0.3917 0.3752 0.026 Uiso 1 1 calc R U . . .
H5B2 H -0.2953 0.4399 0.3862 0.026 Uiso 1 1 calc R U . . .
C6B C -0.4237(2) 0.40077(7) 0.33937(6) 0.0335(4) Uani 1 1 d . . . . .
H6B1 H -0.4980 0.4286 0.3252 0.050 Uiso 1 1 calc R U . . .
H6B2 H -0.4924 0.3808 0.3657 0.050 Uiso 1 1 calc R U . . .
H6B3 H -0.3886 0.3803 0.3140 0.050 Uiso 1 1 calc R U . . .
C7B C 0.01642(18) 0.46804(5) 0.35348(5) 0.0198(3) Uani 1 1 d . . . . .
H7B1 H -0.0360 0.4870 0.3788 0.024 Uiso 1 1 calc R U . . .
H7B2 H 0.0750 0.4381 0.3705 0.024 Uiso 1 1 calc R U . . .
C8B C 0.1580(2) 0.49927(6) 0.32389(6) 0.0247(3) Uani 1 1 d . . . . .
H8B1 H 0.2135 0.4805 0.2993 0.037 Uiso 1 1 calc R U . . .
H8B2 H 0.2501 0.5080 0.3457 0.037 Uiso 1 1 calc R U . . .
H8B3 H 0.1022 0.5295 0.3075 0.037 Uiso 1 1 calc R U . . .
N1C N 0.37336(17) 0.71391(4) 0.34220(4) 0.0176(2) Uani 1 1 d . . . . .
C1C C 0.25614(19) 0.67173(5) 0.36687(5) 0.0208(3) Uani 1 1 d . . . . .
H1C1 H 0.3208 0.6543 0.3950 0.025 Uiso 1 1 calc R U . . .
H1C2 H 0.1449 0.6861 0.3800 0.025 Uiso 1 1 calc R U . . .
C2C C 0.2042(2) 0.63409(6) 0.33430(6) 0.0264(3) Uani 1 1 d . . . . .
H2C1 H 0.1439 0.6509 0.3056 0.040 Uiso 1 1 calc R U . . .
H2C2 H 0.1227 0.6099 0.3526 0.040 Uiso 1 1 calc R U . . .
H2C3 H 0.3123 0.6171 0.3236 0.040 Uiso 1 1 calc R U . . .
C3C C 0.4126(2) 0.74494(6) 0.38229(6) 0.0212(3) Uani 1 1 d . . . . .
H3C1 H 0.2980 0.7586 0.3942 0.025 Uiso 1 1 calc R U . . .
H3C2 H 0.4644 0.7232 0.4101 0.025 Uiso 1 1 calc R U . . .
C4C C 0.5404(2) 0.78729(6) 0.36643(6) 0.0295(3) Uani 1 1 d . . . . .
H4C1 H 0.6575 0.7740 0.3570 0.044 Uiso 1 1 calc R U . . .
H4C2 H 0.5543 0.8066 0.3936 0.044 Uiso 1 1 calc R U . . .
H4C3 H 0.4918 0.8086 0.3384 0.044 Uiso 1 1 calc R U . . .
C5C C 0.54312(19) 0.69421(5) 0.32010(5) 0.0211(3) Uani 1 1 d . . . . .
H5C1 H 0.6112 0.7224 0.3024 0.025 Uiso 1 1 calc R U . . .
H5C2 H 0.5098 0.6727 0.2957 0.025 Uiso 1 1 calc R U . . .
C6C C 0.6651(2) 0.66516(6) 0.35646(6) 0.0298(3) Uani 1 1 d . . . . .
H6C1 H 0.7049 0.6866 0.3797 0.045 Uiso 1 1 calc R U . . .
H6C2 H 0.7698 0.6530 0.3390 0.045 Uiso 1 1 calc R U . . .
H6C3 H 0.5995 0.6370 0.3742 0.045 Uiso 1 1 calc R U . . .
C7C C 0.2768(2) 0.74347(6) 0.30026(5) 0.0239(3) Uani 1 1 d . . . . .
H7C1 H 0.2601 0.7219 0.2747 0.029 Uiso 1 1 calc R U . . .
H7C2 H 0.3551 0.7710 0.2859 0.029 Uiso 1 1 calc R U . . .
C8C C 0.0952(2) 0.76487(7) 0.31337(7) 0.0350(4) Uani 1 1 d . . . . .
H8C1 H 0.0109 0.7379 0.3235 0.053 Uiso 1 1 calc R U . . .
H8C2 H 0.0498 0.7860 0.2848 0.053 Uiso 1 1 calc R U . . .
H8C3 H 0.1078 0.7845 0.3403 0.053 Uiso 1 1 calc R U . . .
N1D N -0.03973(17) 0.95173(4) 0.32673(4) 0.0177(2) Uani 1 1 d . . . . .
C1D C -0.0799(2) 0.92039(6) 0.28705(6) 0.0207(3) Uani 1 1 d . . . . .
H1D1 H 0.0347 0.9067 0.2751 0.025 Uiso 1 1 calc R U . . .
H1D2 H -0.1321 0.9420 0.2592 0.025 Uiso 1 1 calc R U . . .
C2D C -0.2072(2) 0.87791(6) 0.30292(6) 0.0299(3) Uani 1 1 d . . . . .
H2D1 H -0.1593 0.8569 0.3312 0.045 Uiso 1 1 calc R U . . .
H2D2 H -0.2196 0.8584 0.2759 0.045 Uiso 1 1 calc R U . . .
H2D3 H -0.3251 0.8911 0.3119 0.045 Uiso 1 1 calc R U . . .
C3D C 0.07609(19) 0.99390(5) 0.30163(5) 0.0206(3) Uani 1 1 d . . . . .
H3D1 H 0.1863 0.9796 0.2879 0.025 Uiso 1 1 calc R U . . .
H3D2 H 0.0097 1.0114 0.2739 0.025 Uiso 1 1 calc R U . . .
C4D C 0.1307(2) 1.03146(6) 0.33402(6) 0.0261(3) Uani 1 1 d . . . . .
H4D1 H 0.0234 1.0484 0.3453 0.039 Uiso 1 1 calc R U . . .
H4D2 H 0.2112 1.0557 0.3154 0.039 Uiso 1 1 calc R U . . .
H4D3 H 0.1928 1.0145 0.3624 0.039 Uiso 1 1 calc R U . . .
C5D C -0.20858(19) 0.97122(5) 0.34932(5) 0.0215(3) Uani 1 1 d . . . . .
H5D1 H -0.1744 0.9928 0.3736 0.026 Uiso 1 1 calc R U . . .
H5D2 H -0.2757 0.9429 0.3672 0.026 Uiso 1 1 calc R U . . .
C6D C -0.3321(2) 1.00007(6) 0.31346(6) 0.0292(3) Uani 1 1 d . . . . .
H6D1 H -0.2681 1.0286 0.2959 0.044 Uiso 1 1 calc R U . . .
H6D2 H -0.4372 1.0116 0.3312 0.044 Uiso 1 1 calc R U . . .
H6D3 H -0.3711 0.9787 0.2900 0.044 Uiso 1 1 calc R U . . .
C7D C 0.0593(2) 0.92208(6) 0.36833(5) 0.0235(3) Uani 1 1 d . . . . .
H7D1 H 0.0760 0.9435 0.3941 0.028 Uiso 1 1 calc R U . . .
H7D2 H -0.0178 0.8942 0.3828 0.028 Uiso 1 1 calc R U . . .
C8D C 0.2412(2) 0.90126(7) 0.35461(7) 0.0347(4) Uani 1 1 d . . . . .
H8D1 H 0.2283 0.8815 0.3277 0.052 Uiso 1 1 calc R U . . .
H8D2 H 0.2887 0.8803 0.3830 0.052 Uiso 1 1 calc R U . . .
H8D3 H 0.3241 0.9285 0.3442 0.052 Uiso 1 1 calc R U . . .
N1E N 0.29394(16) 0.11896(4) -0.00831(4) 0.0157(2) Uani 1 1 d . . . . .
C1E C 0.2533(2) 0.08752(6) -0.04799(6) 0.0202(3) Uani 1 1 d . . . . .
H1E1 H 0.2007 0.1091 -0.0758 0.024 Uiso 1 1 calc R U . . .
H1E2 H 0.3677 0.0738 -0.0600 0.024 Uiso 1 1 calc R U . . .
C2E C 0.1265(2) 0.04523(6) -0.03193(6) 0.0281(3) Uani 1 1 d . . . . .
H2E1 H 0.1728 0.0249 -0.0030 0.042 Uiso 1 1 calc R U . . .
H2E2 H 0.1167 0.0250 -0.0585 0.042 Uiso 1 1 calc R U . . .
H2E3 H 0.0077 0.0585 -0.0239 0.042 Uiso 1 1 calc R U . . .
C3E C 0.40983(19) 0.16119(5) -0.03337(5) 0.0193(3) Uani 1 1 d . . . . .
H3E1 H 0.5207 0.1469 -0.0468 0.023 Uiso 1 1 calc R U . . .
H3E2 H 0.3440 0.1785 -0.0613 0.023 Uiso 1 1 calc R U . . .
C4E C 0.4627(2) 0.19894(6) -0.00099(6) 0.0242(3) Uani 1 1 d . . . . .
H4E1 H 0.3547 0.2157 0.0102 0.036 Uiso 1 1 calc R U . . .
H4E2 H 0.5425 0.2234 -0.0196 0.036 Uiso 1 1 calc R U . . .
H4E3 H 0.5251 0.1822 0.0274 0.036 Uiso 1 1 calc R U . . .
C5E C 0.12427(18) 0.13858(5) 0.01411(5) 0.0197(3) Uani 1 1 d . . . . .
H5E1 H 0.0568 0.1103 0.0319 0.024 Uiso 1 1 calc R U . . .
H5E2 H 0.1581 0.1601 0.0385 0.024 Uiso 1 1 calc R U . . .
C6E C 0.0015(2) 0.16747(6) -0.02179(6) 0.0278(3) Uani 1 1 d . . . . .
H6E1 H 0.0664 0.1957 -0.0396 0.042 Uiso 1 1 calc R U . . .
H6E2 H -0.1029 0.1795 -0.0041 0.042 Uiso 1 1 calc R U . . .
H6E3 H -0.0387 0.1460 -0.0450 0.042 Uiso 1 1 calc R U . . .
C7E C 0.3918(2) 0.08949(5) 0.03343(5) 0.0221(3) Uani 1 1 d . . . . .
H7E1 H 0.3141 0.0618 0.0479 0.027 Uiso 1 1 calc R U . . .
H7E2 H 0.4087 0.1111 0.0590 0.027 Uiso 1 1 calc R U . . .
C8E C 0.5733(2) 0.06835(7) 0.02001(7) 0.0323(3) Uani 1 1 d . . . . .
H8E1 H 0.5603 0.0484 -0.0067 0.048 Uiso 1 1 calc R U . . .
H8E2 H 0.6203 0.0475 0.0486 0.048 Uiso 1 1 calc R U . . .
H8E3 H 0.6567 0.0954 0.0094 0.048 Uiso 1 1 calc R U . . .
N1F N 0.80024(16) 0.38110(4) 0.00774(4) 0.0154(2) Uani 1 1 d . . . . .
C1F C 0.90167(19) 0.33668(5) 0.03313(5) 0.0181(3) Uani 1 1 d . . . . .
H1F1 H 1.0025 0.3488 0.0506 0.022 Uiso 1 1 calc R U . . .
H1F2 H 0.8200 0.3184 0.0581 0.022 Uiso 1 1 calc R U . . .
C2F C 0.9761(2) 0.30099(6) -0.00024(6) 0.0259(3) Uani 1 1 d . . . . .
H2F1 H 0.8769 0.2869 -0.0161 0.039 Uiso 1 1 calc R U . . .
H2F2 H 1.0424 0.2743 0.0191 0.039 Uiso 1 1 calc R U . . .
H2F3 H 1.0571 0.3186 -0.0252 0.039 Uiso 1 1 calc R U . . .
C3F C 0.7301(2) 0.40940(6) 0.04836(5) 0.0187(3) Uani 1 1 d . . . . .
H3F1 H 0.8337 0.4213 0.0649 0.022 Uiso 1 1 calc R U . . .
H3F2 H 0.6618 0.3864 0.0729 0.022 Uiso 1 1 calc R U . . .
C4F C 0.6101(2) 0.45332(5) 0.03110(6) 0.0232(3) Uani 1 1 d . . . . .
H4F1 H 0.6722 0.4748 0.0046 0.035 Uiso 1 1 calc R U . . .
H4F2 H 0.5823 0.4720 0.0584 0.035 Uiso 1 1 calc R U . . .
H4F3 H 0.4984 0.4415 0.0191 0.035 Uiso 1 1 calc R U . . .
C5F C 0.92167(19) 0.41281(5) -0.02884(5) 0.0198(3) Uani 1 1 d . . . . .
H5F1 H 0.9586 0.3931 -0.0552 0.024 Uiso 1 1 calc R U . . .
H5F2 H 0.8506 0.4415 -0.0439 0.024 Uiso 1 1 calc R U . . .
C6F C 1.0892(2) 0.43212(7) -0.00869(6) 0.0327(4) Uani 1 1 d . . . . .
H6F1 H 1.0553 0.4520 0.0173 0.049 Uiso 1 1 calc R U . . .
H6F2 H 1.1558 0.4527 -0.0350 0.049 Uiso 1 1 calc R U . . .
H6F3 H 1.1649 0.4042 0.0046 0.049 Uiso 1 1 calc R U . . .
C7F C 0.64860(18) 0.36500(5) -0.02176(5) 0.0181(3) Uani 1 1 d . . . . .
H7F1 H 0.5901 0.3949 -0.0389 0.022 Uiso 1 1 calc R U . . .
H7F2 H 0.7005 0.3459 -0.0470 0.022 Uiso 1 1 calc R U . . .
C8F C 0.5067(2) 0.33394(6) 0.00807(6) 0.0232(3) Uani 1 1 d . . . . .
H8F1 H 0.5626 0.3040 0.0250 0.035 Uiso 1 1 calc R U . . .
H8F2 H 0.4154 0.3247 -0.0137 0.035 Uiso 1 1 calc R U . . .
H8F3 H 0.4501 0.3531 0.0322 0.035 Uiso 1 1 calc R U . . .
O1W O -0.07104(15) 0.18128(4) 0.23149(4) 0.0178(2) Uani 1 1 d DG . . . .
H1W H -0.1709 0.1887 0.2191 0.027 Uiso 1 1 d DG U . . .
H2W H 0.0076 0.2015 0.2194 0.027 Uiso 1 1 d DG U . . .
O2W O 0.74210(15) 0.15192(4) 0.09675(4) 0.0175(2) Uani 1 1 d DG . . . .
H3W H 0.8454 0.1451 0.1072 0.026 Uiso 1 1 d DG U . . .
H4W H 0.6664 0.1323 0.1116 0.026 Uiso 1 1 d DG U . . .
O3W O -0.06430(15) 0.32650(4) 0.19531(5) 0.0211(2) Uani 1 1 d DG . . . .
H5W H 0.0037 0.3022 0.1921 0.032 Uiso 1 1 d DG U . . .
H6W H -0.1660 0.3221 0.1845 0.032 Uiso 1 1 d DG U . . .
O4W O 0.72886(15) 0.50677(4) 0.13658(5) 0.0209(2) Uani 1 1 d DG . . . .
H7W H 0.6579 0.5305 0.1394 0.031 Uiso 1 1 d DG U . . .
H8W H 0.8305 0.5127 0.1466 0.031 Uiso 1 1 d DG U . . .
O5W O -0.07522(15) 0.68017(4) 0.23682(4) 0.0175(2) Uani 1 1 d DG . . . .
H9W H -0.1776 0.6870 0.2258 0.026 Uiso 1 1 d DG U . . .
H10W H 0.0014 0.6998 0.2223 0.026 Uiso 1 1 d DG U . . .
O6W O 0.73687(15) 0.65269(4) 0.10182(4) 0.0180(2) Uani 1 1 d DG . . . .
H11W H 0.8376 0.6451 0.1136 0.027 Uiso 1 1 d DG U . . .
H12W H 0.6589 0.6323 0.1140 0.027 Uiso 1 1 d DG U . . .
O7W O -0.06417(15) 0.82925(4) 0.19379(5) 0.0220(2) Uani 1 1 d DG . . . .
H13W H -0.0011 0.8040 0.1908 0.033 Uiso 1 1 d DG U . . .
H14W H -0.1700 0.8251 0.1857 0.033 Uiso 1 1 d DG U . . .
O8W O 0.73067(15) 1.00352(4) 0.14077(5) 0.0215(2) Uani 1 1 d DG . . . .
H15W H 0.6641 1.0285 0.1417 0.032 Uiso 1 1 d DG U . . .
H16W H 0.8352 1.0095 0.1487 0.032 Uiso 1 1 d DG U . . .
O9W O 0.41246(15) -0.01525(4) 0.43311(4) 0.0180(2) Uani 1 1 d DG . . . .
H17W H 0.5141 -0.0217 0.4447 0.027 Uiso 1 1 d DG U . . .
H18W H 0.3353 -0.0348 0.4474 0.027 Uiso 1 1 d DG U . . .
O10W O -0.40345(15) 0.16116(4) 0.52520(5) 0.0211(2) Uani 1 1 d DG . . . .
H19W H -0.5071 0.1557 0.5162 0.032 Uiso 1 1 d DG U . . .
H20W H -0.3351 0.1370 0.5219 0.032 Uiso 1 1 d DG U . . .
O11W O 0.39076(15) 0.33867(4) 0.46886(5) 0.0214(2) Uani 1 1 d DG . . . .
H21W H 0.3208 0.3625 0.4721 0.032 Uiso 1 1 d DG U . . .
H22W H 0.4932 0.3443 0.4785 0.032 Uiso 1 1 d DG U . . .
O12W O -0.39963(15) 0.51348(4) 0.56806(4) 0.0178(2) Uani 1 1 d DG . . . .
H23W H -0.4998 0.5215 0.5561 0.027 Uiso 1 1 d DG U . . .
H24W H -0.3201 0.5332 0.5555 0.027 Uiso 1 1 d DG 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
P1A O1A 1.4928(11) . yes
P1A O2A 1.5490(11) . yes
P1A O3A 1.5505(12) . yes
P1A P2A 2.1812(8) . yes
P2A O4A 1.5045(11) . yes
P2A O5A 1.5122(11) . yes
P2A O6A 1.5648(11) . yes
O2A H2A 0.8400 . ?
O3A H3A 0.8400 . ?
O6A H6A 0.8400 . ?
P1B O1B 1.4949(11) . yes
P1B O2B 1.5439(11) . yes
P1B O3B 1.5508(12) . yes
P1B P2B 2.1824(8) . yes
P2B O4B 1.5072(11) . yes
P2B O5B 1.5159(12) . yes
P2B O6B 1.5678(11) . yes
O2B H2B 0.8400 . ?
O3B H3B 0.8400 . ?
O6B H6B 0.8400 . ?
P1C O1C 1.4912(11) . yes
P1C O2C 1.5464(12) . yes
P1C O3C 1.5586(12) . yes
P1C P2C 2.1791(8) . yes
P2C O4C 1.4897(11) . yes
P2C O5C 1.5477(12) . yes
P2C O6C 1.5571(12) . yes
O2C H2C 0.8400 . ?
O3C H3C 0.8400 . ?
O5C H5C 0.8400 . ?
O6C H6C 0.8400 . ?
P1D O1D 1.4956(11) . yes
P1D O2D 1.5457(11) . yes
P1D O3D 1.5497(12) . yes
P1D P2D 2.1817(8) . yes
P2D O4D 1.5060(11) . yes
P2D O5D 1.5131(12) . yes
P2D O6D 1.5678(11) . yes
O2D H2D 0.8400 . ?
O3D H3D 0.8400 . ?
O6D H6D 0.8400 . ?
P1E O1E 1.4927(11) . yes
P1E O2E 1.5478(11) . yes
P1E O3E 1.5489(11) . yes
P1E P2E 2.1817(8) . yes
P2E O4E 1.5057(11) . yes
P2E O5E 1.5108(11) . yes
P2E O6E 1.5667(11) . yes
O2E H2E 0.8400 . ?
O3E H3E 0.8400 . ?
O6E H6E 0.8400 . ?
P1F O1F 1.4920(11) . yes
P1F O2F 1.5470(12) . yes
P1F O3F 1.5582(12) . yes
P1F P2F 2.1797(8) . yes
P2F O4F 1.4921(11) . yes
P2F O5F 1.5491(12) . yes
P2F O6F 1.5551(12) . yes
O2F H2F 0.8400 . ?
O3F H3F 0.8400 . ?
O5F H5F 0.8400 . ?
O6F H6F 0.8400 . ?
P1G O1G 1.4946(11) . yes
P1G O2G 1.5456(11) . yes
P1G O3G 1.5506(12) . yes
P1G P2G 2.1832(8) . yes
P2G O4G 1.5049(11) . yes
P2G O5G 1.5128(12) . yes
P2G O6G 1.5648(11) . yes
O2G H2G 0.8400 . ?
O3G H3G 0.8400 . ?
O6G H6G 0.8400 . ?
P1H O1H 1.4890(11) . yes
P1H O2H 1.5470(12) . yes
P1H O3H 1.5586(12) . yes
P1H P2H 2.1791(8) . yes
P2H O4H 1.4891(11) . yes
P2H O5H 1.5482(12) . yes
P2H O6H 1.5570(12) . yes
O2H H2H 0.8400 . ?
O3H H3H 0.8400 . ?
O5H H5H 0.8400 . ?
O6H H6H 0.8400 . ?
P1I O1I 1.4918(11) . yes
P1I O2I 1.5475(11) . yes
P1I O3I 1.5478(11) . yes
P1I P2I 2.1796(8) . yes
P2I O4I 1.5061(11) . yes
P2I O5I 1.5140(11) . yes
P2I O6I 1.5654(11) . yes
O2I H2I 0.8400 . ?
O3I H3I 0.8400 . ?
O6I H6I 0.8400 . ?
N1A C3A 1.5113(17) . ?
N1A C7A 1.5130(18) . ?
N1A C1A 1.5217(18) . ?
N1A C5A 1.5249(17) . ?
C1A C2A 1.5128(19) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A C4A 1.517(2) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A C6A 1.513(2) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.5168(19) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N1B C7B 1.5164(18) . ?
N1B C1B 1.5165(17) . ?
N1B C3B 1.5214(18) . ?
N1B C5B 1.5229(17) . ?
C1B C2B 1.522(2) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B C4B 1.515(2) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B C6B 1.514(2) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B C8B 1.5112(19) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
N1C C5C 1.5081(17) . ?
N1C C7C 1.5157(18) . ?
N1C C3C 1.5180(19) . ?
N1C C1C 1.5254(17) . ?
C1C C2C 1.514(2) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C3C C4C 1.516(2) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C5C C6C 1.513(2) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
C7C C8C 1.517(2) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
N1D C5D 1.5062(18) . ?
N1D C1D 1.5156(18) . ?
N1D C7D 1.5193(19) . ?
N1D C3D 1.5236(17) . ?
C1D C2D 1.517(2) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C3D C4D 1.515(2) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
C5D C6D 1.509(2) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D H6D1 0.9800 . ?
C6D H6D2 0.9800 . ?
C6D H6D3 0.9800 . ?
C7D C8D 1.517(2) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
N1E C5E 1.5105(17) . ?
N1E C7E 1.5156(18) . ?
N1E C1E 1.5184(19) . ?
N1E C3E 1.5243(17) . ?
C1E C2E 1.511(2) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C3E C4E 1.515(2) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
C5E C6E 1.507(2) . ?
C5E H5E1 0.9900 . ?
C5E H5E2 0.9900 . ?
C6E H6E1 0.9800 . ?
C6E H6E2 0.9800 . ?
C6E H6E3 0.9800 . ?
C7E C8E 1.516(2) . ?
C7E H7E1 0.9900 . ?
C7E H7E2 0.9900 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
N1F C3F 1.5175(17) . ?
N1F C7F 1.5179(18) . ?
N1F C5F 1.5195(17) . ?
N1F C1F 1.5211(18) . ?
C1F C2F 1.5135(19) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
C3F C4F 1.519(2) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C5F C6F 1.513(2) . ?
C5F H5F1 0.9900 . ?
C5F H5F2 0.9900 . ?
C6F H6F1 0.9800 . ?
C6F H6F2 0.9800 . ?
C6F H6F3 0.9800 . ?
C7F C8F 1.5135(19) . ?
C7F H7F1 0.9900 . ?
C7F H7F2 0.9900 . ?
C8F H8F1 0.9800 . ?
C8F H8F2 0.9800 . ?
C8F H8F3 0.9800 . ?
O1W H1W 0.8400 . ?
O1W H2W 0.8399 . ?
O2W H3W 0.8403 . ?
O2W H4W 0.8401 . ?
O3W H5W 0.8402 . ?
O3W H6W 0.8399 . ?
O4W H7W 0.8400 . ?
O4W H8W 0.8400 . ?
O5W H9W 0.8403 . ?
O5W H10W 0.8406 . ?
O6W H11W 0.8400 . ?
O6W H12W 0.8397 . ?
O7W H13W 0.8402 . ?
O7W H14W 0.8403 . ?
O8W H15W 0.8402 . ?
O8W H16W 0.8403 . ?
O9W H17W 0.8398 . ?
O9W H18W 0.8403 . ?
O10W H19W 0.8403 . ?
O10W H20W 0.8406 . ?
O11W H21W 0.8405 . ?
O11W H22W 0.8406 . ?
O12W H23W 0.8403 . ?
O12W H24W 0.8402 . ?

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
O1A P1A O2A 115.98(6) . . yes
O1A P1A O3A 114.95(6) . . yes
O2A P1A O3A 103.27(6) . . yes
O1A P1A P2A 110.96(5) . . yes
O2A P1A P2A 104.57(5) . . yes
O3A P1A P2A 106.09(5) . . yes
O4A P2A O5A 116.48(7) . . yes
O4A P2A O6A 108.23(7) . . yes
O5A P2A O6A 110.58(6) . . yes
O4A P2A P1A 107.79(5) . . yes
O5A P2A P1A 107.42(5) . . yes
O6A P2A P1A 105.79(5) . . yes
P1A O2A H2A 109.5 . . ?
P1A O3A H3A 109.5 . . ?
P2A O6A H6A 109.5 . . ?
O1B P1B O2B 116.32(6) . . yes
O1B P1B O3B 114.70(7) . . yes
O2B P1B O3B 103.28(7) . . yes
O1B P1B P2B 109.93(5) . . yes
O2B P1B P2B 104.50(5) . . yes
O3B P1B P2B 107.23(5) . . yes
O4B P2B O5B 116.51(7) . . yes
O4B P2B O6B 108.33(7) . . yes
O5B P2B O6B 110.16(6) . . yes
O4B P2B P1B 108.10(5) . . yes
O5B P2B P1B 107.04(5) . . yes
O6B P2B P1B 106.21(5) . . yes
P1B O2B H2B 109.5 . . ?
P1B O3B H3B 109.5 . . ?
P2B O6B H6B 109.5 . . ?
O1C P1C O2C 115.85(7) . . yes
O1C P1C O3C 111.59(7) . . yes
O2C P1C O3C 106.84(7) . . yes
O1C P1C P2C 109.42(5) . . yes
O2C P1C P2C 106.85(6) . . yes
O3C P1C P2C 105.72(5) . . yes
O4C P2C O5C 115.86(7) . . yes
O4C P2C O6C 111.56(7) . . yes
O5C P2C O6C 106.92(7) . . yes
O4C P2C P1C 109.39(5) . . yes
O5C P2C P1C 106.86(6) . . yes
O6C P2C P1C 105.68(6) . . yes
P1C O2C H2C 109.5 . . ?
P1C O3C H3C 109.5 . . ?
P2C O5C H5C 109.5 . . ?
P2C O6C H6C 109.5 . . ?
O1D P1D O2D 116.39(6) . . yes
O1D P1D O3D 114.60(7) . . yes
O2D P1D O3D 103.22(7) . . yes
O1D P1D P2D 110.02(5) . . yes
O2D P1D P2D 104.46(5) . . yes
O3D P1D P2D 107.27(5) . . yes
O4D P2D O5D 116.61(7) . . yes
O4D P2D O6D 108.28(7) . . yes
O5D P2D O6D 110.21(6) . . yes
O4D P2D P1D 108.16(5) . . yes
O5D P2D P1D 106.93(5) . . yes
O6D P2D P1D 106.14(5) . . yes
P1D O2D H2D 109.5 . . ?
P1D O3D H3D 109.5 . . ?
P2D O6D H6D 109.5 . . ?
O1E P1E O2E 116.07(6) . . yes
O1E P1E O3E 115.02(7) . . yes
O2E P1E O3E 103.17(6) . . yes
O1E P1E P2E 110.97(5) . . yes
O2E P1E P2E 104.55(5) . . yes
O3E P1E P2E 106.00(5) . . yes
O4E P2E O5E 116.43(7) . . yes
O4E P2E O6E 108.26(7) . . yes
O5E P2E O6E 110.63(6) . . yes
O4E P2E P1E 107.84(5) . . yes
O5E P2E P1E 107.38(5) . . yes
O6E P2E P1E 105.74(5) . . yes
P1E O2E H2E 109.5 . . ?
P1E O3E H3E 109.5 . . ?
P2E O6E H6E 109.5 . . ?
O1F P1F O2F 115.48(7) . . yes
O1F P1F O3F 111.79(7) . . yes
O2F P1F O3F 107.05(7) . . yes
O1F P1F P2F 109.50(5) . . yes
O2F P1F P2F 106.87(6) . . yes
O3F P1F P2F 105.58(5) . . yes
O4F P2F O5F 115.48(7) . . yes
O4F P2F O6F 111.74(7) . . yes
O5F P2F O6F 107.13(7) . . yes
O4F P2F P1F 109.58(5) . . yes
O5F P2F P1F 106.83(5) . . yes
O6F P2F P1F 105.51(5) . . yes
P1F O2F H2F 109.5 . . ?
P1F O3F H3F 109.5 . . ?
P2F O5F H5F 109.5 . . ?
P2F O6F H6F 109.5 . . ?
O1G P1G O2G 115.88(6) . . yes
O1G P1G O3G 114.57(7) . . yes
O2G P1G O3G 103.32(6) . . yes
O1G P1G P2G 110.30(5) . . yes
O2G P1G P2G 105.02(5) . . yes
O3G P1G P2G 106.90(5) . . yes
O4G P2G O5G 116.53(7) . . yes
O4G P2G O6G 108.15(7) . . yes
O5G P2G O6G 110.52(6) . . yes
O4G P2G P1G 107.78(5) . . yes
O5G P2G P1G 107.08(5) . . yes
O6G P2G P1G 106.28(5) . . yes
P1G O2G H2G 109.5 . . ?
P1G O3G H3G 109.5 . . ?
P2G O6G H6G 109.5 . . ?
O1H P1H O2H 115.74(7) . . yes
O1H P1H O3H 111.64(6) . . yes
O2H P1H O3H 107.02(7) . . yes
O1H P1H P2H 109.63(5) . . yes
O2H P1H P2H 106.95(5) . . yes
O3H P1H P2H 105.25(5) . . yes
O4H P2H O5H 115.67(7) . . yes
O4H P2H O6H 111.73(7) . . yes
O5H P2H O6H 106.74(7) . . yes
O4H P2H P1H 109.46(5) . . yes
O5H P2H P1H 106.71(5) . . yes
O6H P2H P1H 105.98(5) . . yes
P1H O2H H2H 109.5 . . ?
P1H O3H H3H 109.5 . . ?
P2H O5H H5H 109.5 . . ?
P2H O6H H6H 109.5 . . ?
O1I P1I O2I 116.32(6) . . yes
O1I P1I O3I 115.10(7) . . yes
O2I P1I O3I 103.16(6) . . yes
O1I P1I P2I 110.68(5) . . yes
O2I P1I P2I 104.17(5) . . yes
O3I P1I P2I 106.33(5) . . yes
O4I P2I O5I 116.55(7) . . yes
O4I P2I O6I 108.32(7) . . yes
O5I P2I O6I 110.16(6) . . yes
O4I P2I P1I 108.04(5) . . yes
O5I P2I P1I 107.40(5) . . yes
O6I P2I P1I 105.83(5) . . yes
P1I O2I H2I 109.5 . . ?
P1I O3I H3I 109.5 . . ?
P2I O6I H6I 109.5 . . ?
C3A N1A C7A 112.03(11) . . ?
C3A N1A C1A 105.86(11) . . ?
C7A N1A C1A 111.29(10) . . ?
C3A N1A C5A 111.39(11) . . ?
C7A N1A C5A 105.51(10) . . ?
C1A N1A C5A 110.87(11) . . ?
C2A C1A N1A 115.47(11) . . ?
C2A C1A H1A1 108.4 . . ?
N1A C1A H1A1 108.4 . . ?
C2A C1A H1A2 108.4 . . ?
N1A C1A H1A2 108.4 . . ?
H1A1 C1A H1A2 107.5 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A C3A C4A 114.42(12) . . ?
N1A C3A H3A1 108.7 . . ?
C4A C3A H3A1 108.7 . . ?
N1A C3A H3A2 108.7 . . ?
C4A C3A H3A2 108.7 . . ?
H3A1 C3A H3A2 107.6 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C6A C5A N1A 116.21(12) . . ?
C6A C5A H5A1 108.2 . . ?
N1A C5A H5A1 108.2 . . ?
C6A C5A H5A2 108.2 . . ?
N1A C5A H5A2 108.2 . . ?
H5A1 C5A H5A2 107.4 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N1A C7A C8A 114.36(11) . . ?
N1A C7A H7A1 108.7 . . ?
C8A C7A H7A1 108.7 . . ?
N1A C7A H7A2 108.7 . . ?
C8A C7A H7A2 108.7 . . ?
H7A1 C7A H7A2 107.6 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7B N1B C1B 112.01(11) . . ?
C7B N1B C3B 111.35(11) . . ?
C1B N1B C3B 105.46(10) . . ?
C7B N1B C5B 105.75(10) . . ?
C1B N1B C5B 111.48(11) . . ?
C3B N1B C5B 110.90(11) . . ?
N1B C1B C2B 114.06(12) . . ?
N1B C1B H1B1 108.7 . . ?
C2B C1B H1B1 108.7 . . ?
N1B C1B H1B2 108.7 . . ?
C2B C1B H1B2 108.7 . . ?
H1B1 C1B H1B2 107.6 . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4B C3B N1B 115.36(11) . . ?
C4B C3B H3B1 108.4 . . ?
N1B C3B H3B1 108.4 . . ?
C4B C3B H3B2 108.4 . . ?
N1B C3B H3B2 108.4 . . ?
H3B1 C3B H3B2 107.5 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C6B C5B N1B 116.32(12) . . ?
C6B C5B H5B1 108.2 . . ?
N1B C5B H5B1 108.2 . . ?
C6B C5B H5B2 108.2 . . ?
N1B C5B H5B2 108.2 . . ?
H5B1 C5B H5B2 107.4 . . ?
C5B C6B H6B1 109.5 . . ?
C5B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C5B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C8B C7B N1B 114.45(11) . . ?
C8B C7B H7B1 108.6 . . ?
N1B C7B H7B1 108.6 . . ?
C8B C7B H7B2 108.6 . . ?
N1B C7B H7B2 108.6 . . ?
H7B1 C7B H7B2 107.6 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C5C N1C C7C 106.19(10) . . ?
C5C N1C C3C 111.84(12) . . ?
C7C N1C C3C 112.01(12) . . ?
C5C N1C C1C 110.92(11) . . ?
C7C N1C C1C 110.65(11) . . ?
C3C N1C C1C 105.33(10) . . ?
C2C C1C N1C 115.38(11) . . ?
C2C C1C H1C1 108.4 . . ?
N1C C1C H1C1 108.4 . . ?
C2C C1C H1C2 108.4 . . ?
N1C C1C H1C2 108.4 . . ?
H1C1 C1C H1C2 107.5 . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
C4C C3C N1C 114.17(12) . . ?
C4C C3C H3C1 108.7 . . ?
N1C C3C H3C1 108.7 . . ?
C4C C3C H3C2 108.7 . . ?
N1C C3C H3C2 108.7 . . ?
H3C1 C3C H3C2 107.6 . . ?
C3C C4C H4C1 109.5 . . ?
C3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C3C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
N1C C5C C6C 114.88(12) . . ?
N1C C5C H5C1 108.5 . . ?
C6C C5C H5C1 108.5 . . ?
N1C C5C H5C2 108.5 . . ?
C6C C5C H5C2 108.5 . . ?
H5C1 C5C H5C2 107.5 . . ?
C5C C6C H6C1 109.5 . . ?
C5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N1C C7C C8C 115.75(12) . . ?
N1C C7C H7C1 108.3 . . ?
C8C C7C H7C1 108.3 . . ?
N1C C7C H7C2 108.3 . . ?
C8C C7C H7C2 108.3 . . ?
H7C1 C7C H7C2 107.4 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C5D N1D C1D 111.98(12) . . ?
C5D N1D C7D 106.32(10) . . ?
C1D N1D C7D 111.47(12) . . ?
C5D N1D C3D 111.03(11) . . ?
C1D N1D C3D 105.44(10) . . ?
C7D N1D C3D 110.69(11) . . ?
N1D C1D C2D 114.77(12) . . ?
N1D C1D H1D1 108.6 . . ?
C2D C1D H1D1 108.6 . . ?
N1D C1D H1D2 108.6 . . ?
C2D C1D H1D2 108.6 . . ?
H1D1 C1D H1D2 107.6 . . ?
C1D C2D H2D1 109.5 . . ?
C1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
C1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
C4D C3D N1D 115.41(11) . . ?
C4D C3D H3D1 108.4 . . ?
N1D C3D H3D1 108.4 . . ?
C4D C3D H3D2 108.4 . . ?
N1D C3D H3D2 108.4 . . ?
H3D1 C3D H3D2 107.5 . . ?
C3D C4D H4D1 109.5 . . ?
C3D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
C3D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
N1D C5D C6D 114.90(12) . . ?
N1D C5D H5D1 108.5 . . ?
C6D C5D H5D1 108.5 . . ?
N1D C5D H5D2 108.5 . . ?
C6D C5D H5D2 108.5 . . ?
H5D1 C5D H5D2 107.5 . . ?
C5D C6D H6D1 109.5 . . ?
C5D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
C5D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C8D C7D N1D 115.75(12) . . ?
C8D C7D H7D1 108.3 . . ?
N1D C7D H7D1 108.3 . . ?
C8D C7D H7D2 108.3 . . ?
N1D C7D H7D2 108.3 . . ?
H7D1 C7D H7D2 107.4 . . ?
C7D C8D H8D1 109.5 . . ?
C7D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C5E N1E C7E 106.21(10) . . ?
C5E N1E C1E 111.67(11) . . ?
C7E N1E C1E 111.67(11) . . ?
C5E N1E C3E 110.91(11) . . ?
C7E N1E C3E 110.83(11) . . ?
C1E N1E C3E 105.64(10) . . ?
C2E C1E N1E 114.64(12) . . ?
C2E C1E H1E1 108.6 . . ?
N1E C1E H1E1 108.6 . . ?
C2E C1E H1E2 108.6 . . ?
N1E C1E H1E2 108.6 . . ?
H1E1 C1E H1E2 107.6 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C4E C3E N1E 115.34(11) . . ?
C4E C3E H3E1 108.4 . . ?
N1E C3E H3E1 108.4 . . ?
C4E C3E H3E2 108.4 . . ?
N1E C3E H3E2 108.4 . . ?
H3E1 C3E H3E2 107.5 . . ?
C3E C4E H4E1 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
C6E C5E N1E 115.01(12) . . ?
C6E C5E H5E1 108.5 . . ?
N1E C5E H5E1 108.5 . . ?
C6E C5E H5E2 108.5 . . ?
N1E C5E H5E2 108.5 . . ?
H5E1 C5E H5E2 107.5 . . ?
C5E C6E H6E1 109.5 . . ?
C5E C6E H6E2 109.5 . . ?
H6E1 C6E H6E2 109.5 . . ?
C5E C6E H6E3 109.5 . . ?
H6E1 C6E H6E3 109.5 . . ?
H6E2 C6E H6E3 109.5 . . ?
N1E C7E C8E 115.74(12) . . ?
N1E C7E H7E1 108.3 . . ?
C8E C7E H7E1 108.3 . . ?
N1E C7E H7E2 108.3 . . ?
C8E C7E H7E2 108.3 . . ?
H7E1 C7E H7E2 107.4 . . ?
C7E C8E H8E1 109.5 . . ?
C7E C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
C7E C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
C3F N1F C7F 111.61(11) . . ?
C3F N1F C5F 111.69(11) . . ?
C7F N1F C5F 105.64(10) . . ?
C3F N1F C1F 105.60(11) . . ?
C7F N1F C1F 111.19(10) . . ?
C5F N1F C1F 111.23(11) . . ?
C2F C1F N1F 115.24(12) . . ?
C2F C1F H1F1 108.5 . . ?
N1F C1F H1F1 108.5 . . ?
C2F C1F H1F2 108.5 . . ?
N1F C1F H1F2 108.5 . . ?
H1F1 C1F H1F2 107.5 . . ?
C1F C2F H2F1 109.5 . . ?
C1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
C1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
N1F C3F C4F 114.17(12) . . ?
N1F C3F H3F1 108.7 . . ?
C4F C3F H3F1 108.7 . . ?
N1F C3F H3F2 108.7 . . ?
C4F C3F H3F2 108.7 . . ?
H3F1 C3F H3F2 107.6 . . ?
C3F C4F H4F1 109.5 . . ?
C3F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
C3F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
C6F C5F N1F 116.15(12) . . ?
C6F C5F H5F1 108.2 . . ?
N1F C5F H5F1 108.2 . . ?
C6F C5F H5F2 108.2 . . ?
N1F C5F H5F2 108.2 . . ?
H5F1 C5F H5F2 107.4 . . ?
C5F C6F H6F1 109.5 . . ?
C5F C6F H6F2 109.5 . . ?
H6F1 C6F H6F2 109.5 . . ?
C5F C6F H6F3 109.5 . . ?
H6F1 C6F H6F3 109.5 . . ?
H6F2 C6F H6F3 109.5 . . ?
C8F C7F N1F 114.68(11) . . ?
C8F C7F H7F1 108.6 . . ?
N1F C7F H7F1 108.6 . . ?
C8F C7F H7F2 108.6 . . ?
N1F C7F H7F2 108.6 . . ?
H7F1 C7F H7F2 107.6 . . ?
C7F C8F H8F1 109.5 . . ?
C7F C8F H8F2 109.5 . . ?
H8F1 C8F H8F2 109.5 . . ?
C7F C8F H8F3 109.5 . . ?
H8F1 C8F H8F3 109.5 . . ?
H8F2 C8F H8F3 109.5 . . ?
H1W O1W H2W 110.5 . . ?
H3W O2W H4W 110.4 . . ?
H5W O3W H6W 110.4 . . ?
H7W O4W H8W 110.4 . . ?
H9W O5W H10W 110.3 . . ?
H11W O6W H12W 110.5 . . ?
H13W O7W H14W 110.4 . . ?
H15W O8W H16W 110.4 . . ?
H17W O9W H18W 110.4 . . ?
H19W O10W H20W 110.3 . . ?
H21W O11W H22W 110.3 . . ?
H23W O12W H24W 110.4 . . ?

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

O1A P1A P2A O4A 68.58(7) . . . . yes
O2A P1A P2A O4A -165.68(7) . . . . yes
O3A P1A P2A O4A -56.91(7) . . . . yes
O1A P1A P2A O5A -57.69(7) . . . . yes
O2A P1A P2A O5A 68.05(6) . . . . yes
O3A P1A P2A O5A 176.83(6) . . . . yes
O1A P1A P2A O6A -175.83(6) . . . . yes
O2A P1A P2A O6A -50.08(7) . . . . yes
O3A P1A P2A O6A 58.69(7) . . . . yes
O1B P1B P2B O4B -69.28(7) . . . . yes
O2B P1B P2B O4B 165.21(7) . . . . yes
O3B P1B P2B O4B 56.02(7) . . . . yes
O1B P1B P2B O5B 56.97(7) . . . . yes
O2B P1B P2B O5B -68.55(6) . . . . yes
O3B P1B P2B O5B -177.73(6) . . . . yes
O1B P1B P2B O6B 174.65(6) . . . . yes
O2B P1B P2B O6B 49.13(7) . . . . yes
O3B P1B P2B O6B -60.05(7) . . . . yes
O1C P1C P2C O4C -179.79(5) . . . . yes
O2C P1C P2C O4C -53.65(7) . . . . yes
O3C P1C P2C O4C 59.91(7) . . . . yes
O1C P1C P2C O5C 54.06(7) . . . . yes
O2C P1C P2C O5C -179.79(5) . . . . yes
O3C P1C P2C O5C -66.24(7) . . . . yes
O1C P1C P2C O6C -59.57(7) . . . . yes
O2C P1C P2C O6C 66.58(7) . . . . yes
O3C P1C P2C O6C -179.87(5) . . . . yes
O1D P1D P2D O4D 69.29(7) . . . . yes
O2D P1D P2D O4D -165.08(7) . . . . yes
O3D P1D P2D O4D -55.97(7) . . . . yes
O1D P1D P2D O5D -57.06(7) . . . . yes
O2D P1D P2D O5D 68.57(6) . . . . yes
O3D P1D P2D O5D 177.69(6) . . . . yes
O1D P1D P2D O6D -174.70(6) . . . . yes
O2D P1D P2D O6D -49.07(7) . . . . yes
O3D P1D P2D O6D 60.04(7) . . . . yes
O1E P1E P2E O4E -68.43(7) . . . . yes
O2E P1E P2E O4E 165.72(7) . . . . yes
O3E P1E P2E O4E 57.09(7) . . . . yes
O1E P1E P2E O5E 57.77(7) . . . . yes
O2E P1E P2E O5E -68.07(6) . . . . yes
O3E P1E P2E O5E -176.70(6) . . . . yes
O1E P1E P2E O6E 175.93(6) . . . . yes
O2E P1E P2E O6E 50.08(6) . . . . yes
O3E P1E P2E O6E -58.55(7) . . . . yes
O1F P1F P2F O4F 179.80(5) . . . . yes
O2F P1F P2F O4F -54.45(7) . . . . yes
O3F P1F P2F O4F 59.29(7) . . . . yes
O1F P1F P2F O5F 54.02(7) . . . . yes
O2F P1F P2F O5F 179.78(5) . . . . yes
O3F P1F P2F O5F -66.48(7) . . . . yes
O1F P1F P2F O6F -59.76(7) . . . . yes
O2F P1F P2F O6F 65.99(7) . . . . yes
O3F P1F P2F O6F 179.73(5) . . . . yes
O1G P1G P2G O4G -70.25(7) . . . . yes
O2G P1G P2G O4G 164.22(7) . . . . yes
O3G P1G P2G O4G 54.89(7) . . . . yes
O1G P1G P2G O5G 55.85(7) . . . . yes
O2G P1G P2G O5G -69.68(7) . . . . yes
O3G P1G P2G O5G -179.00(6) . . . . yes
O1G P1G P2G O6G 174.00(6) . . . . yes
O2G P1G P2G O6G 48.47(7) . . . . yes
O3G P1G P2G O6G -60.85(7) . . . . yes
O1H P1H P2H O4H -179.00(5) . . . . yes
O2H P1H P2H O4H 54.79(7) . . . . yes
O3H P1H P2H O4H -58.80(7) . . . . yes
O1H P1H P2H O5H -53.15(7) . . . . yes
O2H P1H P2H O5H -179.35(5) . . . . yes
O3H P1H P2H O5H 67.05(7) . . . . yes
O1H P1H P2H O6H 60.36(7) . . . . yes
O2H P1H P2H O6H -65.84(7) . . . . yes
O3H P1H P2H O6H -179.44(5) . . . . yes
O1I P1I P2I O4I 68.17(7) . . . . yes
O2I P1I P2I O4I -166.09(7) . . . . yes
O3I P1I P2I O4I -57.51(7) . . . . yes
O1I P1I P2I O5I -58.33(7) . . . . yes
O2I P1I P2I O5I 67.42(6) . . . . yes
O3I P1I P2I O5I 176.00(6) . . . . yes
O1I P1I P2I O6I -175.99(6) . . . . yes
O2I P1I P2I O6I -50.25(7) . . . . yes
O3I P1I P2I O6I 58.33(7) . . . . yes
C3A N1A C1A C2A 177.31(12) . . . . ?
C7A N1A C1A C2A 55.36(15) . . . . ?
C5A N1A C1A C2A -61.75(15) . . . . ?
C7A N1A C3A C4A -53.28(16) . . . . ?
C1A N1A C3A C4A -174.76(12) . . . . ?
C5A N1A C3A C4A 64.64(16) . . . . ?
C3A N1A C5A C6A 60.92(17) . . . . ?
C7A N1A C5A C6A -177.29(13) . . . . ?
C1A N1A C5A C6A -56.68(16) . . . . ?
C3A N1A C7A C8A -57.23(16) . . . . ?
C1A N1A C7A C8A 61.07(15) . . . . ?
C5A N1A C7A C8A -178.60(12) . . . . ?
C7B N1B C1B C2B 53.92(16) . . . . ?
C3B N1B C1B C2B 175.20(12) . . . . ?
C5B N1B C1B C2B -64.36(16) . . . . ?
C7B N1B C3B C4B -54.95(15) . . . . ?
C1B N1B C3B C4B -176.66(12) . . . . ?
C5B N1B C3B C4B 62.52(15) . . . . ?
C7B N1B C5B C6B 178.09(13) . . . . ?
C1B N1B C5B C6B -59.94(17) . . . . ?
C3B N1B C5B C6B 57.24(16) . . . . ?
C1B N1B C7B C8B 56.77(16) . . . . ?
C3B N1B C7B C8B -61.05(15) . . . . ?
C5B N1B C7B C8B 178.40(12) . . . . ?
C5C N1C C1C C2C -56.62(16) . . . . ?
C7C N1C C1C C2C 60.96(16) . . . . ?
C3C N1C C1C C2C -177.80(13) . . . . ?
C5C N1C C3C C4C 55.06(17) . . . . ?
C7C N1C C3C C4C -64.02(17) . . . . ?
C1C N1C C3C C4C 175.64(13) . . . . ?
C7C N1C C5C C6C 177.37(12) . . . . ?
C3C N1C C5C C6C 54.90(16) . . . . ?
C1C N1C C5C C6C -62.36(16) . . . . ?
C5C N1C C7C C8C 176.84(13) . . . . ?
C3C N1C C7C C8C -60.80(17) . . . . ?
C1C N1C C7C C8C 56.39(17) . . . . ?
C5D N1D C1D C2D -54.53(17) . . . . ?
C7D N1D C1D C2D 64.45(17) . . . . ?
C3D N1D C1D C2D -175.38(13) . . . . ?
C5D N1D C3D C4D 57.11(16) . . . . ?
C1D N1D C3D C4D 178.59(13) . . . . ?
C7D N1D C3D C4D -60.73(16) . . . . ?
C1D N1D C5D C6D -55.29(16) . . . . ?
C7D N1D C5D C6D -177.26(12) . . . . ?
C3D N1D C5D C6D 62.28(16) . . . . ?
C5D N1D C7D C8D -176.35(13) . . . . ?
C1D N1D C7D C8D 61.36(17) . . . . ?
C3D N1D C7D C8D -55.67(17) . . . . ?
C5E N1E C1E C2E -54.77(17) . . . . ?
C7E N1E C1E C2E 64.00(16) . . . . ?
C3E N1E C1E C2E -175.44(13) . . . . ?
C5E N1E C3E C4E 56.80(16) . . . . ?
C7E N1E C3E C4E -60.92(16) . . . . ?
C1E N1E C3E C4E 177.96(13) . . . . ?
C7E N1E C5E C6E -177.44(12) . . . . ?
C1E N1E C5E C6E -55.47(16) . . . . ?
C3E N1E C5E C6E 62.07(15) . . . . ?
C5E N1E C7E C8E -176.70(13) . . . . ?
C1E N1E C7E C8E 61.33(17) . . . . ?
C3E N1E C7E C8E -56.15(16) . . . . ?
C3F N1F C1F C2F 176.76(12) . . . . ?
C7F N1F C1F C2F 55.54(15) . . . . ?
C5F N1F C1F C2F -61.90(15) . . . . ?
C7F N1F C3F C4F -54.10(16) . . . . ?
C5F N1F C3F C4F 63.91(16) . . . . ?
C1F N1F C3F C4F -175.05(12) . . . . ?
C3F N1F C5F C6F 60.74(17) . . . . ?
C7F N1F C5F C6F -177.73(13) . . . . ?
C1F N1F C5F C6F -56.98(16) . . . . ?
C3F N1F C7F C8F -56.56(15) . . . . ?
C5F N1F C7F C8F -178.14(12) . . . . ?
C1F N1F C7F C8F 61.08(15) . . . . ?

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


O2A H2A O5B 0.84 1.71 2.4869(16) 153.5 .
O3A H3A O4F 0.84 1.77 2.5355(16) 150.7 1_545
O6A H6A O1W 0.84 1.73 2.5661(17) 174.0 .
O2B H2B O5A 0.84 1.71 2.4669(16) 149.6 .
O3B H3B O1C 0.84 1.76 2.5266(16) 150.8 .
O6B H6B O2W 0.84 1.74 2.5804(16) 173.5 .
O2C H2C O3W 0.84 1.67 2.4870(17) 162.9 .
O3C H3C O4D 0.84 1.71 2.5379(17) 167.6 .
O5C H5C O4W 0.84 1.68 2.4855(17) 160.2 .
O6C H6C O4B 0.84 1.71 2.5362(17) 168.6 .
O2D H2D O5E 0.84 1.71 2.4670(16) 149.5 .
O3D H3D O4C 0.84 1.76 2.5238(16) 151.0 .
O6D H6D O5W 0.84 1.74 2.5782(16) 174.1 .
O2E H2E O5D 0.84 1.71 2.4902(16) 153.9 .
O3E H3E O1F 0.84 1.77 2.5324(16) 149.5 .
O6E H6E O6W 0.84 1.73 2.5628(17) 173.9 .
O2F H2F O7W 0.84 1.67 2.4941(17) 165.8 .
O3F H3F O4A 0.84 1.69 2.5186(17) 169.0 1_565
O5F H5F O8W 0.84 1.67 2.4921(17) 166.6 .
O6F H6F O4E 0.84 1.69 2.5198(17) 167.7 .
O2G H2G O5G 0.84 1.70 2.4702(16) 152.1 2_556
O3G H3G O4H 0.84 1.76 2.5370(16) 152.2 .
O6G H6G O9W 0.84 1.74 2.5762(17) 173.3 .
O2H H2H O11W 0.84 1.68 2.4920(17) 161.3 .
O3H H3H O4G 0.84 1.69 2.5262(16) 170.0 .
O5H H5H O10W 0.84 1.67 2.4908(17) 165.3 .
O6H H6H O4I 0.84 1.71 2.5324(16) 164.3 .
O2I H2I O5I 0.84 1.72 2.4882(16) 151.8 2_566
O3I H3I O1H 0.84 1.77 2.5278(16) 149.3 .
O6I H6I O12W 0.84 1.73 2.5656(17) 174.1 .
O1W H1W O5B 0.84 1.93 2.7659(17) 177.7 1_455
O1W H2W O1B 0.84 1.92 2.7526(17) 171.7 .
O2W H3W O5A 0.84 1.92 2.7589(17) 177.3 1_655
O2W H4W O1A 0.84 1.95 2.7880(16) 174.9 .
O3W H5W O1B 0.84 1.90 2.7357(17) 177.4 .
O3W H6W O4B 0.84 1.91 2.7351(18) 167.8 1_455
O4W H7W O1D 0.84 1.89 2.7338(17) 177.3 .
O4W H8W O4D 0.84 1.91 2.7419(17) 171.8 1_655
O5W H9W O5E 0.84 1.92 2.7611(17) 178.7 1_455
O5W H10W O1E 0.84 1.95 2.7852(17) 173.8 .
O6W H11W O5D 0.84 1.92 2.7645(18) 178.7 1_655
O6W H12W O1D 0.84 1.91 2.7492(17) 172.7 .
O7W H13W O1E 0.84 1.90 2.7418(17) 175.6 .
O7W H14W O4E 0.84 1.92 2.7394(18) 164.7 1_455
O8W H15W O1A 0.84 1.90 2.7387(17) 175.9 1_565
O8W H16W O4A 0.84 1.91 2.7401(18) 169.3 1_665
O9W H17W O5G 0.84 1.93 2.7691(17) 177.3 2_656
O9W H18W O1G 0.84 1.93 2.7718(17) 174.6 2_556
O10W H19W O4G 0.84 1.91 2.7394(17) 171.4 1_455
O10W H20W O1G 0.84 1.90 2.7403(17) 178.2 .
O11W H21W O1I 0.84 1.90 2.7394(17) 178.7 .
O11W H22W O4I 0.84 1.91 2.7379(17) 167.2 1_655
O12W H23W O5I 0.84 1.92 2.7561(18) 175.9 2_466
O12W H24W O1I 0.84 1.92 2.7555(17) 171.0 2_566
C1A H1A2 O6G 0.99 2.58 3.5107(19) 157.1 .
C2A H2A3 O1W 0.98 2.61 3.574(2) 167.9 1_655
C5A H5A1 O5B 0.99 2.48 3.3820(18) 151.6 .
C7A H7A1 O2A 0.99 2.41 3.3712(18) 164.1 .
C8A H8A3 O4H 0.98 2.54 3.506(2) 166.8 .
C3B H3B1 O6D 0.99 2.52 3.4536(19) 156.7 .
C3B H3B2 O3D 0.99 2.61 3.284(2) 125.3 1_455
C4B H4B1 O12W 0.98 2.59 3.552(2) 167.1 2_466
C5B H5B2 O5I 0.99 2.45 3.3496(18) 151.4 .
C7B H7B1 O2I 0.99 2.48 3.4367(18) 161.5 2_566
C8B H8B1 O4C 0.98 2.57 3.538(2) 167.7 .
C1C H1C1 O6I 0.99 2.40 3.246(2) 143.2 2_566
C1C H1C2 O1H 0.99 2.42 3.3556(19) 158.2 2_566
C2C H2C1 O5W 0.98 2.58 3.542(2) 166.2 .
C7C H7C1 O1E 0.99 2.61 3.2947(19) 126.7 .
C3D H3D1 O4F 0.99 2.39 3.3368(19) 160.6 .
C3D H3D2 O6A 0.99 2.45 3.2863(19) 142.0 1_565
C5D H5D1 O2G 0.99 2.54 3.5161(19) 170.9 1_565
C7D H7D1 O1G 0.99 2.61 3.3146(19) 127.8 2_566
C3E H3E1 O1F 0.99 2.39 3.3370(19) 159.7 2_665
C3E H3E2 O6E 0.99 2.43 3.2715(19) 142.2 2_665
C4E H4E3 O2W 0.98 2.59 3.554(2) 167.8 .
C5E H5E2 O2B 0.99 2.59 3.5702(19) 170.6 .
C7E H7E2 O1A 0.99 2.61 3.2979(19) 126.6 .
C1F H1F2 O6B 0.99 2.54 3.4751(19) 156.7 .
C2F H2F3 O6W 0.98 2.61 3.568(2) 166.7 2_765
C5F H5F1 O5D 0.99 2.48 3.3840(18) 151.0 2_665
C7F H7F2 O2E 0.99 2.43 3.3867(18) 163.0 2_665
C8F H8F3 O1C 0.98 2.56 3.522(2) 166.9 .

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_3_hyptbu11
_database_code_depnum_ccdc_archive 'CCDC 1841331'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
###############################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[(C16 H36 N), (H3 O6 P2)], 0.75(H4 O6 P2)'
_chemical_formula_sum            'C16 H42 N O10.50 P3.50'
_chemical_formula_weight         524.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.781(2)
_cell_length_b                   15.964(3)
_cell_length_c                   31.201(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.60(2)
_cell_angle_gamma                90
_cell_volume                     5294.7(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8353
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      28.76

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             2252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.303
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Kuma KM4-CCD, Sapphire2, large Be window'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            34548
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.824
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10401
_reflns_number_gt                6905
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10401
_refine_ls_number_parameters     623
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_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
P1A P 0.80026(8) -0.16835(5) 0.74796(3) 0.0190(2) Uani 1 1 d . . . . .
P2A P 0.72102(8) -0.07328(5) 0.78525(3) 0.0179(2) Uani 1 1 d . . . . .
O1A O 0.8119(2) -0.13223(14) 0.70520(7) 0.0239(5) Uani 1 1 d . . . . .
O2A O 0.7060(2) -0.24213(14) 0.74369(8) 0.0264(6) Uani 1 1 d DG . . . .
H2A H 0.7274 -0.2892 0.7544 0.040 Uiso 1 1 d DG U . . .
O3A O 0.9301(2) -0.19595(14) 0.77284(7) 0.0210(5) Uani 1 1 d DG . . . .
H3A H 0.9516 -0.1974 0.8000 0.031 Uiso 1 1 d DG U . . .
O4A O 0.59097(19) -0.05426(13) 0.76200(7) 0.0202(5) Uani 1 1 d . . . . .
O5A O 0.7194(2) -0.10611(14) 0.83133(7) 0.0220(5) Uani 1 1 d DG . . . .
H5A H 0.7854 -0.1045 0.8499 0.033 Uiso 1 1 d DG U . . .
O6A O 0.8153(2) 0.00042(14) 0.78891(7) 0.0210(5) Uani 1 1 d DG . . . .
H6A H 0.8022 0.0359 0.7688 0.032 Uiso 1 1 d DG U . . .
P1B P 0.55432(8) 0.04979(5) 0.65750(3) 0.0209(2) Uani 1 1 d . . . . .
P2B P 0.74916(8) 0.08783(5) 0.68032(3) 0.0193(2) Uani 1 1 d . . . . .
O1B O 0.5337(2) 0.03862(14) 0.60963(7) 0.0275(6) Uani 1 1 d . . . . .
O2B O 0.5259(2) -0.03149(14) 0.68075(7) 0.0236(5) Uani 1 1 d DG . . . .
H2B H 0.5498 -0.0294 0.7078 0.035 Uiso 1 1 d DG U . . .
O3B O 0.4701(2) 0.11893(14) 0.67332(8) 0.0253(6) Uani 1 1 d DG . . . .
H3B H 0.4794 0.1673 0.6638 0.038 Uiso 1 1 d DG U . . .
O4B O 0.7801(2) 0.16139(13) 0.65442(7) 0.0236(5) Uani 1 1 d . . . . .
O5B O 0.7606(2) 0.10662(13) 0.72854(7) 0.0207(5) Uani 1 1 d . . . . .
O6B O 0.8314(2) 0.01175(14) 0.67167(8) 0.0241(5) Uani 1 1 d DG . . . .
H6B H 0.8187 -0.0350 0.6825 0.036 Uiso 1 1 d DG U . . .
P1C P 0.58174(9) 0.23479(6) 0.55986(3) 0.0218(2) Uani 1 1 d . . . . .
P2C P 0.50802(8) 0.31752(5) 0.60504(3) 0.0191(2) Uani 1 1 d . . . . .
O1C O 0.5731(2) 0.27819(14) 0.51727(7) 0.0252(6) Uani 1 1 d . . . . .
O2C O 0.7173(2) 0.21198(15) 0.57952(7) 0.0257(6) Uani 1 1 d DG . . . .
H2C H 0.7318 0.1986 0.6059 0.039 Uiso 1 1 d DG U . . .
O3C O 0.4948(2) 0.15703(14) 0.55467(7) 0.0269(6) Uani 1 1 d DG . . . .
H3C H 0.5207 0.1240 0.5752 0.040 Uiso 1 1 d DG U . . .
O4C O 0.5039(2) 0.27074(13) 0.64681(7) 0.0216(5) Uani 1 1 d . . . . .
O5C O 0.5897(2) 0.39546(13) 0.61027(7) 0.0227(5) Uani 1 1 d . . . . .
O6C O 0.3706(2) 0.33788(15) 0.58343(7) 0.0246(6) Uani 1 1 d DG . . . .
H6C H 0.3647 0.3656 0.5603 0.037 Uiso 1 1 d DG U . . .
P1D P 0.60246(9) 0.50039(6) 0.50660(4) 0.0224(3) Uani 0.887(3) 1 d D . P A 4
O1D O 0.6542(4) 0.5718(2) 0.48496(18) 0.0243(11) Uani 0.887(3) 1 d D . P A 4
O2D O 0.6459(5) 0.4143(2) 0.49132(19) 0.0329(11) Uani 0.887(3) 1 d DG . P A 4
H2D H 0.6278 0.3728 0.5057 0.049 Uiso 0.887(3) 1 d DG U P A 4
O3D O 0.6389(3) 0.51111(18) 0.55674(9) 0.0338(8) Uani 0.887(3) 1 d DG . P A 4
H3D H 0.6155 0.4757 0.5737 0.051 Uiso 0.887(3) 1 d DG U P A 4
P1X P 0.5720(8) 0.4924(5) 0.4793(3) 0.025(3) Uiso 0.113(3) 1 d D . P A 2
O1X O 0.644(3) 0.5702(14) 0.4753(9) 0.021(12) Uiso 0.113(3) 1 d D . P A 2
O2X O 0.655(3) 0.4208(12) 0.5022(9) 0.013(9) Uiso 0.113(3) 1 d DG . P A 2
H2X H 0.6278 0.3728 0.5057 0.019 Uiso 0.113(3) 1 d G U P A 2
O3X O 0.5043(18) 0.4656(11) 0.4333(4) 0.033(6) Uiso 0.113(3) 1 d D . P A 2
H3X H 0.4280 0.4790 0.4303 0.050 Uiso 0.113(3) 1 calc R U P A 2
N1A N 1.1489(2) 0.28788(17) 0.68914(9) 0.0216(6) Uani 1 1 d . . . . .
C1A C 1.1986(3) 0.2270(2) 0.65852(10) 0.0220(8) Uani 1 1 d . . . . .
H1A1 H 1.2544 0.2582 0.6420 0.026 Uiso 1 1 calc R U . . .
H1A2 H 1.2507 0.1844 0.6762 0.026 Uiso 1 1 calc R U . . .
C2A C 1.0998(3) 0.1819(2) 0.62632(11) 0.0255(8) Uani 1 1 d . . . . .
H2A1 H 1.0473 0.2234 0.6079 0.031 Uiso 1 1 calc R U . . .
H2A2 H 1.0443 0.1489 0.6422 0.031 Uiso 1 1 calc R U . . .
C3A C 1.1639(3) 0.1238(2) 0.59773(11) 0.0291(9) Uani 1 1 d . . . . .
H3A1 H 1.2143 0.1577 0.5804 0.035 Uiso 1 1 calc R U . . .
H3A2 H 1.2218 0.0857 0.6164 0.035 Uiso 1 1 calc R U . . .
C4A C 1.0679(4) 0.0722(3) 0.56726(13) 0.0405(10) Uani 1 1 d . . . . .
H4A1 H 1.0122 0.1099 0.5480 0.061 Uiso 1 1 calc R U . . .
H4A2 H 1.0179 0.0386 0.5844 0.061 Uiso 1 1 calc R U . . .
H4A3 H 1.1118 0.0351 0.5498 0.061 Uiso 1 1 calc R U . . .
C5A C 1.2634(3) 0.3315(2) 0.71463(11) 0.0262(8) Uani 1 1 d . . . . .
H5A1 H 1.3074 0.3616 0.6938 0.031 Uiso 1 1 calc R U . . .
H5A2 H 1.3216 0.2882 0.7291 0.031 Uiso 1 1 calc R U . . .
C6A C 1.2363(3) 0.3938(2) 0.74912(11) 0.0280(8) Uani 1 1 d . . . . .
H6A1 H 1.1896 0.4425 0.7349 0.034 Uiso 1 1 calc R U . . .
H6A2 H 1.1835 0.3667 0.7683 0.034 Uiso 1 1 calc R U . . .
C7A C 1.3590(3) 0.4228(2) 0.77590(12) 0.0322(9) Uani 1 1 d . . . . .
H7A1 H 1.4092 0.4526 0.7568 0.039 Uiso 1 1 calc R U . . .
H7A2 H 1.4078 0.3735 0.7883 0.039 Uiso 1 1 calc R U . . .
C8A C 1.3367(4) 0.4809(2) 0.81273(13) 0.0377(10) Uani 1 1 d . . . . .
H8A1 H 1.2869 0.5293 0.8006 0.056 Uiso 1 1 calc R U . . .
H8A2 H 1.4178 0.5002 0.8287 0.056 Uiso 1 1 calc R U . . .
H8A3 H 1.2912 0.4506 0.8326 0.056 Uiso 1 1 calc R U . . .
C9A C 1.0606(3) 0.3514(2) 0.66344(11) 0.0253(8) Uani 1 1 d . . . . .
H9A1 H 0.9848 0.3214 0.6489 0.030 Uiso 1 1 calc R U . . .
H9A2 H 1.0332 0.3915 0.6842 0.030 Uiso 1 1 calc R U . . .
C10A C 1.1145(3) 0.4009(2) 0.62931(11) 0.0300(9) Uani 1 1 d . . . . .
H10A H 1.1441 0.3618 0.6085 0.036 Uiso 1 1 calc R U . . .
H10B H 1.1876 0.4341 0.6435 0.036 Uiso 1 1 calc R U . . .
C11A C 1.0157(4) 0.4592(3) 0.60497(14) 0.0526(13) Uani 1 1 d . . . . .
H11A H 0.9823 0.4955 0.6261 0.063 Uiso 1 1 calc R U . . .
H11B H 0.9450 0.4254 0.5896 0.063 Uiso 1 1 calc R U . . .
C12A C 1.0683(5) 0.5146(3) 0.57183(15) 0.0663(16) Uani 1 1 d . . . . .
H12A H 1.1099 0.4793 0.5528 0.099 Uiso 1 1 calc R U . . .
H12B H 1.1292 0.5543 0.5873 0.099 Uiso 1 1 calc R U . . .
H12C H 0.9992 0.5455 0.5543 0.099 Uiso 1 1 calc R U . . .
C13A C 1.0739(3) 0.2436(2) 0.71939(10) 0.0222(8) Uani 1 1 d . . . . .
H13A H 1.0092 0.2083 0.7017 0.027 Uiso 1 1 calc R U . . .
H13B H 1.0294 0.2863 0.7341 0.027 Uiso 1 1 calc R U . . .
C14A C 1.1510(3) 0.1884(2) 0.75408(11) 0.0250(8) Uani 1 1 d . . . . .
H14A H 1.2044 0.1499 0.7402 0.030 Uiso 1 1 calc R U . . .
H14B H 1.2069 0.2240 0.7750 0.030 Uiso 1 1 calc R U . . .
C15A C 1.0652(3) 0.1377(2) 0.77823(12) 0.0312(9) Uani 1 1 d . . . . .
H15A H 1.0126 0.1001 0.7574 0.037 Uiso 1 1 calc R U . . .
H15B H 1.0083 0.1763 0.7905 0.037 Uiso 1 1 calc R U . . .
C16A C 1.1379(4) 0.0854(2) 0.81482(12) 0.0365(10) Uani 1 1 d . . . . .
H16A H 1.1945 0.0471 0.8029 0.055 Uiso 1 1 calc R U . . .
H16B H 1.0787 0.0530 0.8289 0.055 Uiso 1 1 calc R U . . .
H16C H 1.1872 0.1225 0.8362 0.055 Uiso 1 1 calc R U . . .
N1B N 0.2547(3) 0.21805(18) 0.42454(9) 0.0245(7) Uani 1 1 d . . . . .
C1B C 0.3930(3) 0.2404(2) 0.42861(11) 0.0265(8) Uani 1 1 d . . . . .
H1B1 H 0.3999 0.3020 0.4266 0.032 Uiso 1 1 calc R U . . .
H1B2 H 0.4355 0.2238 0.4580 0.032 Uiso 1 1 calc R U . . .
C2B C 0.4645(3) 0.2018(2) 0.39576(12) 0.0330(9) Uani 1 1 d . . . . .
H2B1 H 0.4218 0.2151 0.3659 0.040 Uiso 1 1 calc R U . . .
H2B2 H 0.4670 0.1401 0.3992 0.040 Uiso 1 1 calc R U . . .
C3B C 0.5984(4) 0.2369(2) 0.40301(13) 0.0355(9) Uani 1 1 d . . . . .
H3B1 H 0.5952 0.2975 0.3963 0.043 Uiso 1 1 calc R U . . .
H3B2 H 0.6362 0.2301 0.4340 0.043 Uiso 1 1 calc R U . . .
C4B C 0.6812(4) 0.1933(3) 0.37487(15) 0.0498(12) Uani 1 1 d . . . . .
H4B1 H 0.6890 0.1339 0.3827 0.075 Uiso 1 1 calc R U . . .
H4B2 H 0.7647 0.2193 0.3796 0.075 Uiso 1 1 calc R U . . .
H4B3 H 0.6432 0.1987 0.3442 0.075 Uiso 1 1 calc R U . . .
C5B C 0.2092(3) 0.2620(2) 0.46216(11) 0.0251(8) Uani 1 1 d . . . . .
H5B1 H 0.2603 0.2420 0.4896 0.030 Uiso 1 1 calc R U . . .
H5B2 H 0.2254 0.3228 0.4599 0.030 Uiso 1 1 calc R U . . .
C6B C 0.0715(3) 0.2501(2) 0.46527(12) 0.0294(9) Uani 1 1 d . . . . .
H6B1 H 0.0525 0.1896 0.4666 0.035 Uiso 1 1 calc R U . . .
H6B2 H 0.0185 0.2737 0.4391 0.035 Uiso 1 1 calc R U . . .
C7B C 0.0410(3) 0.2936(2) 0.50569(12) 0.0331(9) Uani 1 1 d . . . . .
H7B1 H 0.0655 0.3533 0.5051 0.040 Uiso 1 1 calc R U . . .
H7B2 H 0.0909 0.2676 0.5318 0.040 Uiso 1 1 calc R U . . .
C8B C -0.0983(4) 0.2876(3) 0.50863(15) 0.0512(12) Uani 1 1 d . . . . .
H8B1 H -0.1474 0.3183 0.4844 0.077 Uiso 1 1 calc R U . . .
H8B2 H -0.1130 0.3120 0.5362 0.077 Uiso 1 1 calc R U . . .
H8B3 H -0.1242 0.2287 0.5073 0.077 Uiso 1 1 calc R U . . .
C9B C 0.1807(3) 0.2467(2) 0.38130(11) 0.0280(8) Uani 1 1 d . . . . .
H9B1 H 0.2164 0.2190 0.3577 0.034 Uiso 1 1 calc R U . . .
H9B2 H 0.0929 0.2270 0.3793 0.034 Uiso 1 1 calc R U . . .
C10B C 0.1785(4) 0.3396(2) 0.37331(12) 0.0351(9) Uani 1 1 d . . . . .
H10C H 0.2658 0.3611 0.3775 0.042 Uiso 1 1 calc R U . . .
H10D H 0.1340 0.3677 0.3946 0.042 Uiso 1 1 calc R U . . .
C11B C 0.1133(4) 0.3601(2) 0.32763(12) 0.0363(10) Uani 1 1 d . . . . .
H11C H 0.1173 0.4214 0.3233 0.044 Uiso 1 1 calc R U . . .
H11D H 0.1603 0.3331 0.3067 0.044 Uiso 1 1 calc R U . . .
C12B C -0.0224(4) 0.3330(3) 0.31721(15) 0.0574(14) Uani 1 1 d . . . . .
H12D H -0.0269 0.2717 0.3175 0.086 Uiso 1 1 calc R U . . .
H12E H -0.0595 0.3538 0.2884 0.086 Uiso 1 1 calc R U . . .
H12F H -0.0688 0.3559 0.3390 0.086 Uiso 1 1 calc R U . . .
C13B C 0.2379(3) 0.1239(2) 0.42704(11) 0.0273(8) Uani 1 1 d . . . . .
H13C H 0.1466 0.1115 0.4224 0.033 Uiso 1 1 calc R U . . .
H13D H 0.2727 0.0978 0.4028 0.033 Uiso 1 1 calc R U . . .
C14B C 0.2984(4) 0.0825(2) 0.46905(12) 0.0404(10) Uani 1 1 d . . . . .
H14C H 0.3910 0.0871 0.4718 0.048 Uiso 1 1 calc R U . . .
H14D H 0.2726 0.1128 0.4938 0.048 Uiso 1 1 calc R U . . .
C15B C 0.2639(4) -0.0062(2) 0.47128(13) 0.0452(11) Uani 1 1 d . . . . .
H15C H 0.2887 -0.0356 0.4461 0.054 Uiso 1 1 calc R U . . .
H15D H 0.1712 -0.0100 0.4683 0.054 Uiso 1 1 calc R U . . .
C16B C 0.3209(4) -0.0519(2) 0.51194(13) 0.0422(10) Uani 1 1 d . . . . .
H16D H 0.4104 -0.0619 0.5115 0.063 Uiso 1 1 calc R U . . .
H16E H 0.2778 -0.1056 0.5134 0.063 Uiso 1 1 calc R U . . .
H16F H 0.3117 -0.0180 0.5374 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A O1A 1.478(2) . yes
P1A O2A 1.547(2) . yes
P1A O3A 1.548(2) . yes
P1A P2A 2.1722(13) . yes
P2A O4A 1.498(2) . yes
P2A O5A 1.533(2) . yes
P2A O6A 1.547(2) . yes
O2A H2A 0.8399 . ?
O3A H3A 0.8397 . ?
O5A H5A 0.8401 . ?
O6A H6A 0.8399 . ?
P1B O1B 1.484(2) . yes
P1B O2B 1.542(2) . yes
P1B O3B 1.560(2) . yes
P1B P2B 2.1885(13) . yes
P2B O4B 1.494(2) . yes
P2B O5B 1.519(2) . yes
P2B O6B 1.554(2) . yes
O2B H2B 0.8400 . ?
O3B H3B 0.8398 . ?
O6B H6B 0.8400 . ?
P1C O1C 1.488(2) . yes
P1C O2C 1.531(2) . yes
P1C O3C 1.548(2) . yes
P1C P2C 2.1764(13) . yes
P2C O4C 1.509(2) . yes
P2C O5C 1.517(2) . yes
P2C O6C 1.557(2) . yes
O2C H2C 0.8401 . ?
O3C H3C 0.8399 . ?
O6C H6C 0.8400 . ?
P1D O1D 1.480(3) . yes
P1D O2D 1.553(4) . yes
P1D O3D 1.557(3) . yes
P1D P1D 2.179(2) 3_666 yes
O2D H2D 0.8400 . ?
O3D H3D 0.8400 . ?
P1X O1X 1.480(3) . ?
P1X O2X 1.552(4) . ?
P1X O3X 1.558(3) . ?
P1X P1X 2.190(17) 3_666 ?
O2X H2X 0.8352 . ?
O3X H3X 0.8400 . ?
N1A C13A 1.516(4) . ?
N1A C5A 1.521(4) . ?
N1A C1A 1.522(4) . ?
N1A C9A 1.525(4) . ?
C1A C2A 1.519(4) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.529(5) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.525(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A C6A 1.528(5) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C7A 1.515(5) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.527(5) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A C10A 1.517(5) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.520(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.539(6) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.530(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.520(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.522(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
N1B C5B 1.517(4) . ?
N1B C13B 1.518(4) . ?
N1B C1B 1.518(4) . ?
N1B C9B 1.519(4) . ?
C1B C2B 1.512(5) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.530(5) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.521(5) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B C6B 1.517(5) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.522(5) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.523(5) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B C10B 1.504(5) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.516(5) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.507(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.515(5) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.470(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.503(5) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A P1A O2A 111.90(14) . . yes
O1A P1A O3A 110.96(13) . . yes
O2A P1A O3A 110.67(13) . . yes
O1A P1A P2A 108.13(10) . . yes
O2A P1A P2A 105.46(10) . . yes
O3A P1A P2A 109.52(10) . . yes
O4A P2A O5A 111.56(13) . . yes
O4A P2A O6A 115.60(13) . . yes
O5A P2A O6A 107.51(13) . . yes
O4A P2A P1A 107.58(10) . . yes
O5A P2A P1A 109.29(10) . . yes
O6A P2A P1A 104.98(10) . . yes
P1A O2A H2A 121.0 . . ?
P1A O3A H3A 126.0 . . ?
P2A O5A H5A 119.8 . . ?
P2A O6A H6A 115.6 . . ?
O1B P1B O2B 111.36(13) . . yes
O1B P1B O3B 113.95(13) . . yes
O2B P1B O3B 105.95(14) . . yes
O1B P1B P2B 109.60(11) . . yes
O2B P1B P2B 109.62(10) . . yes
O3B P1B P2B 106.15(10) . . yes
O4B P2B O5B 113.08(13) . . yes
O4B P2B O6B 109.57(13) . . yes
O5B P2B O6B 111.83(13) . . yes
O4B P2B P1B 109.32(10) . . yes
O5B P2B P1B 106.98(10) . . yes
O6B P2B P1B 105.74(10) . . yes
P1B O2B H2B 112.8 . . ?
P1B O3B H3B 115.3 . . ?
P2B O6B H6B 119.2 . . ?
O1C P1C O2C 112.44(14) . . yes
O1C P1C O3C 109.49(13) . . yes
O2C P1C O3C 111.85(14) . . yes
O1C P1C P2C 108.72(10) . . yes
O2C P1C P2C 108.18(10) . . yes
O3C P1C P2C 105.90(11) . . yes
O4C P2C O5C 114.40(13) . . yes
O4C P2C O6C 108.31(13) . . yes
O5C P2C O6C 111.64(13) . . yes
O4C P2C P1C 109.00(10) . . yes
O5C P2C P1C 107.42(10) . . yes
O6C P2C P1C 105.68(10) . . yes
P1C O2C H2C 117.5 . . ?
P1C O3C H3C 107.7 . . ?
P2C O6C H6C 114.3 . . ?
O1D P1D O2D 112.7(2) . . yes
O1D P1D O3D 108.8(3) . . yes
O2D P1D O3D 111.5(2) . . yes
O1D P1D P1D 111.5(2) . 3_666 yes
O2D P1D P1D 106.6(2) . 3_666 yes
O3D P1D P1D 105.60(14) . 3_666 yes
P1D O2D H2D 115.1 . . ?
P1D O3D H3D 120.4 . . ?
O1X P1X O2X 112.7(4) . . ?
O1X P1X O3X 108.8(4) . . ?
O2X P1X O3X 111.6(4) . . ?
O1X P1X P1X 113.0(16) . 3_666 ?
O2X P1X P1X 103.0(15) . 3_666 ?
O3X P1X P1X 107.7(10) . 3_666 ?
P1X O2X H2X 122.8 . . ?
P1X O3X H3X 109.5 . . ?
C13A N1A C5A 111.0(3) . . ?
C13A N1A C1A 111.9(3) . . ?
C5A N1A C1A 106.3(2) . . ?
C13A N1A C9A 106.7(2) . . ?
C5A N1A C9A 110.6(3) . . ?
C1A N1A C9A 110.4(2) . . ?
C2A C1A N1A 115.9(3) . . ?
C2A C1A H1A1 108.3 . . ?
N1A C1A H1A1 108.3 . . ?
C2A C1A H1A2 108.3 . . ?
N1A C1A H1A2 108.3 . . ?
H1A1 C1A H1A2 107.4 . . ?
C1A C2A C3A 109.7(3) . . ?
C1A C2A H2A1 109.7 . . ?
C3A C2A H2A1 109.7 . . ?
C1A C2A H2A2 109.7 . . ?
C3A C2A H2A2 109.7 . . ?
H2A1 C2A H2A2 108.2 . . ?
C4A C3A C2A 111.4(3) . . ?
C4A C3A H3A1 109.3 . . ?
C2A C3A H3A1 109.3 . . ?
C4A C3A H3A2 109.3 . . ?
C2A C3A H3A2 109.3 . . ?
H3A1 C3A H3A2 108.0 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
N1A C5A C6A 115.6(3) . . ?
N1A C5A H5A1 108.4 . . ?
C6A C5A H5A1 108.4 . . ?
N1A C5A H5A2 108.4 . . ?
C6A C5A H5A2 108.4 . . ?
H5A1 C5A H5A2 107.4 . . ?
C7A C6A C5A 109.6(3) . . ?
C7A C6A H6A1 109.7 . . ?
C5A C6A H6A1 109.7 . . ?
C7A C6A H6A2 109.7 . . ?
C5A C6A H6A2 109.7 . . ?
H6A1 C6A H6A2 108.2 . . ?
C6A C7A C8A 111.7(3) . . ?
C6A C7A H7A1 109.3 . . ?
C8A C7A H7A1 109.3 . . ?
C6A C7A H7A2 109.3 . . ?
C8A C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 108.0 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C10A C9A N1A 115.9(3) . . ?
C10A C9A H9A1 108.3 . . ?
N1A C9A H9A1 108.3 . . ?
C10A C9A H9A2 108.3 . . ?
N1A C9A H9A2 108.3 . . ?
H9A1 C9A H9A2 107.4 . . ?
C9A C10A C11A 110.5(3) . . ?
C9A C10A H10A 109.5 . . ?
C11A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
C10A C11A C12A 112.4(4) . . ?
C10A C11A H11A 109.1 . . ?
C12A C11A H11A 109.1 . . ?
C10A C11A H11B 109.1 . . ?
C12A C11A H11B 109.1 . . ?
H11A C11A H11B 107.9 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1A C13A C14A 115.2(3) . . ?
N1A C13A H13A 108.5 . . ?
C14A C13A H13A 108.5 . . ?
N1A C13A H13B 108.5 . . ?
C14A C13A H13B 108.5 . . ?
H13A C13A H13B 107.5 . . ?
C15A C14A C13A 110.7(3) . . ?
C15A C14A H14A 109.5 . . ?
C13A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 108.1 . . ?
C14A C15A C16A 112.6(3) . . ?
C14A C15A H15A 109.1 . . ?
C16A C15A H15A 109.1 . . ?
C14A C15A H15B 109.1 . . ?
C16A C15A H15B 109.1 . . ?
H15A C15A H15B 107.8 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C5B N1B C13B 111.2(3) . . ?
C5B N1B C1B 105.4(2) . . ?
C13B N1B C1B 110.6(3) . . ?
C5B N1B C9B 111.0(3) . . ?
C13B N1B C9B 107.1(2) . . ?
C1B N1B C9B 111.5(3) . . ?
C2B C1B N1B 116.9(3) . . ?
C2B C1B H1B1 108.1 . . ?
N1B C1B H1B1 108.1 . . ?
C2B C1B H1B2 108.1 . . ?
N1B C1B H1B2 108.1 . . ?
H1B1 C1B H1B2 107.3 . . ?
C1B C2B C3B 109.0(3) . . ?
C1B C2B H2B1 109.9 . . ?
C3B C2B H2B1 109.9 . . ?
C1B C2B H2B2 109.9 . . ?
C3B C2B H2B2 109.9 . . ?
H2B1 C2B H2B2 108.3 . . ?
C4B C3B C2B 112.2(3) . . ?
C4B C3B H3B1 109.2 . . ?
C2B C3B H3B1 109.2 . . ?
C4B C3B H3B2 109.2 . . ?
C2B C3B H3B2 109.2 . . ?
H3B1 C3B H3B2 107.9 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C6B C5B N1B 115.9(3) . . ?
C6B C5B H5B1 108.3 . . ?
N1B C5B H5B1 108.3 . . ?
C6B C5B H5B2 108.3 . . ?
N1B C5B H5B2 108.3 . . ?
H5B1 C5B H5B2 107.4 . . ?
C5B C6B C7B 110.2(3) . . ?
C5B C6B H6B1 109.6 . . ?
C7B C6B H6B1 109.6 . . ?
C5B C6B H6B2 109.6 . . ?
C7B C6B H6B2 109.6 . . ?
H6B1 C6B H6B2 108.1 . . ?
C6B C7B C8B 111.9(3) . . ?
C6B C7B H7B1 109.2 . . ?
C8B C7B H7B1 109.2 . . ?
C6B C7B H7B2 109.2 . . ?
C8B C7B H7B2 109.2 . . ?
H7B1 C7B H7B2 107.9 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C10B C9B N1B 115.8(3) . . ?
C10B C9B H9B1 108.3 . . ?
N1B C9B H9B1 108.3 . . ?
C10B C9B H9B2 108.3 . . ?
N1B C9B H9B2 108.3 . . ?
H9B1 C9B H9B2 107.4 . . ?
C9B C10B C11B 111.2(3) . . ?
C9B C10B H10C 109.4 . . ?
C11B C10B H10C 109.4 . . ?
C9B C10B H10D 109.4 . . ?
C11B C10B H10D 109.4 . . ?
H10C C10B H10D 108.0 . . ?
C12B C11B C10B 114.9(3) . . ?
C12B C11B H11C 108.5 . . ?
C10B C11B H11C 108.5 . . ?
C12B C11B H11D 108.5 . . ?
C10B C11B H11D 108.5 . . ?
H11C C11B H11D 107.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B N1B 116.0(3) . . ?
C14B C13B H13C 108.3 . . ?
N1B C13B H13C 108.3 . . ?
C14B C13B H13D 108.3 . . ?
N1B C13B H13D 108.3 . . ?
H13C C13B H13D 107.4 . . ?
C15B C14B C13B 112.7(3) . . ?
C15B C14B H14C 109.1 . . ?
C13B C14B H14C 109.1 . . ?
C15B C14B H14D 109.1 . . ?
C13B C14B H14D 109.1 . . ?
H14C C14B H14D 107.8 . . ?
C14B C15B C16B 115.9(3) . . ?
C14B C15B H15C 108.3 . . ?
C16B C15B H15C 108.3 . . ?
C14B C15B H15D 108.3 . . ?
C16B C15B H15D 108.3 . . ?
H15C C15B H15D 107.4 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag


O1A P1A P2A O4A 64.05(14) . . . . yes
O2A P1A P2A O4A -55.81(14) . . . . yes
O3A P1A P2A O4A -174.93(13) . . . . yes
O1A P1A P2A O5A -174.66(13) . . . . yes
O2A P1A P2A O5A 65.48(14) . . . . yes
O3A P1A P2A O5A -53.64(14) . . . . yes
O1A P1A P2A O6A -59.60(14) . . . . yes
O2A P1A P2A O6A -179.45(13) . . . . yes
O3A P1A P2A O6A 61.43(13) . . . . yes
O1B P1B P2B O4B 51.66(15) . . . . yes
O2B P1B P2B O4B 174.16(14) . . . . yes
O3B P1B P2B O4B -71.82(15) . . . . yes
O1B P1B P2B O5B 174.44(13) . . . . yes
O2B P1B P2B O5B -63.06(14) . . . . yes
O3B P1B P2B O5B 50.95(14) . . . . yes
O1B P1B P2B O6B -66.22(14) . . . . yes
O2B P1B P2B O6B 56.28(15) . . . . yes
O3B P1B P2B O6B 170.30(13) . . . . yes
O1C P1C P2C O4C 174.18(14) . . . . yes
O2C P1C P2C O4C -63.45(14) . . . . yes
O3C P1C P2C O4C 56.61(14) . . . . yes
O1C P1C P2C O5C -61.36(14) . . . . yes
O2C P1C P2C O5C 61.02(14) . . . . yes
O3C P1C P2C O5C -178.92(13) . . . . yes
O1C P1C P2C O6C 57.95(15) . . . . yes
O2C P1C P2C O6C -179.67(13) . . . . yes
O3C P1C P2C O6C -59.61(14) . . . . yes
O1D P1D P1D O1D 180.000(1) . . 3_666 3_666 yes
O2D P1D P1D O1D 56.7(3) . . 3_666 3_666 yes
O3D P1D P1D O1D -62.0(3) . . 3_666 3_666 yes
O1D P1D P1D O2D -56.7(3) . . 3_666 3_666 yes
O2D P1D P1D O2D 180.000(1) . . 3_666 3_666 yes
O3D P1D P1D O2D 61.3(3) . . 3_666 3_666 yes
O1D P1D P1D O3D 62.0(3) . . 3_666 3_666 yes
O2D P1D P1D O3D -61.3(3) . . 3_666 3_666 yes
O3D P1D P1D O3D 180.000(1) . . 3_666 3_666 yes
C13A N1A C1A C2A 64.4(4) . . . . ?
C5A N1A C1A C2A -174.2(3) . . . . ?
C9A N1A C1A C2A -54.3(4) . . . . ?
N1A C1A C2A C3A 179.6(3) . . . . ?
C1A C2A C3A C4A 175.6(3) . . . . ?
C13A N1A C5A C6A -55.7(4) . . . . ?
C1A N1A C5A C6A -177.6(3) . . . . ?
C9A N1A C5A C6A 62.5(4) . . . . ?
N1A C5A C6A C7A 172.1(3) . . . . ?
C5A C6A C7A C8A -176.4(3) . . . . ?
C13A N1A C9A C10A -177.3(3) . . . . ?
C5A N1A C9A C10A 61.9(4) . . . . ?
C1A N1A C9A C10A -55.5(4) . . . . ?
N1A C9A C10A C11A 177.7(3) . . . . ?
C9A C10A C11A C12A 176.6(4) . . . . ?
C5A N1A C13A C14A -48.8(4) . . . . ?
C1A N1A C13A C14A 69.8(4) . . . . ?
C9A N1A C13A C14A -169.3(3) . . . . ?
N1A C13A C14A C15A -172.0(3) . . . . ?
C13A C14A C15A C16A -176.8(3) . . . . ?
C5B N1B C1B C2B 177.8(3) . . . . ?
C13B N1B C1B C2B 57.4(4) . . . . ?
C9B N1B C1B C2B -61.7(4) . . . . ?
N1B C1B C2B C3B 175.7(3) . . . . ?
C1B C2B C3B C4B 173.0(3) . . . . ?
C13B N1B C5B C6B -60.5(4) . . . . ?
C1B N1B C5B C6B 179.5(3) . . . . ?
C9B N1B C5B C6B 58.6(4) . . . . ?
N1B C5B C6B C7B 176.9(3) . . . . ?
C5B C6B C7B C8B 176.6(3) . . . . ?
C5B N1B C9B C10B 54.9(4) . . . . ?
C13B N1B C9B C10B 176.5(3) . . . . ?
C1B N1B C9B C10B -62.3(4) . . . . ?
N1B C9B C10B C11B 174.4(3) . . . . ?
C9B C10B C11B C12B 60.8(5) . . . . ?
C5B N1B C13B C14B -55.2(4) . . . . ?
C1B N1B C13B C14B 61.6(4) . . . . ?
C9B N1B C13B C14B -176.7(3) . . . . ?
N1B C13B C14B C15B 172.3(3) . . . . ?
C13B C14B C15B C16B 179.7(4) . . . . ?

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
O2A H2A O5B 0.84 1.74 2.570(3) 167.7 2_646
O3A H3A O4C 0.84 1.73 2.545(3) 164.4 2_646
O5A H5A O5C 0.84 1.67 2.511(3) 175.5 2_646
O6A H6A O5B 0.84 1.69 2.530(3) 174.4 .
O2B H2B O4A 0.84 1.72 2.541(3) 164.2 .
O3B H3B O4C 0.84 1.77 2.606(3) 176.5 .
O6B H6B O1A 0.84 1.71 2.548(3) 173.1 .
O2C H2C O4B 0.84 1.63 2.459(3) 169.2 .
O3C H3C O1B 0.84 1.73 2.540(3) 162.0 .
O6C H6C O1D 0.84 1.71 2.552(5) 175.2 3_666
O6C H6C O1X 0.84 1.50 2.33(2) 168.8 3_666
O2D H2D O1C 0.84 1.68 2.491(5) 160.5 .
O2X H2X O1C 0.84 1.68 2.52(3) 175.0 .
O3D H3D O5C 0.84 1.77 2.603(3) 171.4 .
C1A H1A2 O3B 0.99 2.60 3.363(4) 133.7 1_655
C9A H9A2 O4A 0.99 2.47 3.408(4) 157.7 2_656
C1B H1B2 O1C 0.99 2.34 3.161(4) 140.2 .
C5B H5B2 O1D 0.99 2.60 3.334(5) 131.5 3_666
C9B H9B1 O1A 0.99 2.38 3.271(4) 149.4 3_656

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_6_hyptet13
_database_code_depnum_ccdc_archive 'CCDC 1841334'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
############################################################################### 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[(C8 H20 N), Cl], 0.5(H4 O6 P2), 3(H2 O)'
_chemical_formula_sum            'C8 H28 Cl N O6 P'
_chemical_formula_weight         300.73

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'
Cl Cl 0.3639 0.7018 '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                   7.582(3)
_cell_length_b                   8.718(3)
_cell_length_c                   12.892(4)
_cell_angle_alpha                75.28(3)
_cell_angle_beta                 80.42(3)
_cell_angle_gamma                70.98(3)
_cell_volume                     775.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5115
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      77.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             326
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.313
_shelx_estimated_absorpt_T_min   0.288
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX, Onyx'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 8.1956
_diffrn_reflns_number            8900
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.560
_diffrn_reflns_theta_max         77.608
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3233
_reflns_number_gt                2893
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+0.2972P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3233
_refine_ls_number_parameters     173
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.069
_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
Cl1 Cl -0.18694(8) 0.89293(7) 0.14811(4) 0.03333(19) Uani 1 1 d . . . . .
P1 P 0.40635(7) 0.50495(6) 0.44248(4) 0.01847(17) Uani 1 1 d . . . . .
O1 O 0.2531(2) 0.66419(17) 0.42692(12) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.3420(2) 0.34669(17) 0.48464(12) 0.0239(3) Uani 1 1 d DG . . . .
H2 H 0.2563 0.3426 0.5348 0.036 Uiso 1 1 d DG U . . .
O3 O 0.5380(2) 0.46809(18) 0.34009(12) 0.0249(3) Uani 1 1 d DG . . . .
H3 H 0.5331 0.5482 0.2871 0.037 Uiso 1 1 d DG U . . .
N1 N 1.1532(2) 0.2118(2) 0.24095(13) 0.0192(4) Uani 1 1 d . . . . .
C1 C 1.0623(3) 0.2104(3) 0.14481(17) 0.0232(4) Uani 1 1 d . . . . .
H1A H 1.1575 0.2040 0.0821 0.028 Uiso 1 1 calc R U . . .
H1B H 1.0223 0.1088 0.1609 0.028 Uiso 1 1 calc R U . . .
C2 C 0.8957(3) 0.3588(3) 0.11407(19) 0.0313(5) Uani 1 1 d . . . . .
H2A H 0.8500 0.3508 0.0494 0.047 Uiso 1 1 calc R U . . .
H2B H 0.9326 0.4606 0.0994 0.047 Uiso 1 1 calc R U . . .
H2C H 0.7961 0.3615 0.1733 0.047 Uiso 1 1 calc R U . . .
C3 C 1.3052(3) 0.0472(2) 0.26523(18) 0.0242(4) Uani 1 1 d . . . . .
H3A H 1.2460 -0.0433 0.2834 0.029 Uiso 1 1 calc R U . . .
H3B H 1.3909 0.0336 0.1991 0.029 Uiso 1 1 calc R U . . .
C4 C 1.4198(3) 0.0270(3) 0.35552(19) 0.0299(5) Uani 1 1 d . . . . .
H4A H 1.4865 0.1109 0.3365 0.045 Uiso 1 1 calc R U . . .
H4B H 1.5106 -0.0841 0.3672 0.045 Uiso 1 1 calc R U . . .
H4C H 1.3367 0.0410 0.4216 0.045 Uiso 1 1 calc R U . . .
C5 C 1.2351(3) 0.3561(2) 0.21582(17) 0.0223(4) Uani 1 1 d . . . . .
H5A H 1.1331 0.4609 0.1972 0.027 Uiso 1 1 calc R U . . .
H5B H 1.2841 0.3587 0.2817 0.027 Uiso 1 1 calc R U . . .
C6 C 1.3905(3) 0.3507(3) 0.12512(18) 0.0284(5) Uani 1 1 d . . . . .
H6A H 1.3442 0.3476 0.0593 0.043 Uiso 1 1 calc R U . . .
H6B H 1.4961 0.2511 0.1445 0.043 Uiso 1 1 calc R U . . .
H6C H 1.4319 0.4498 0.1128 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0099(3) 0.2354(3) 0.33771(17) 0.0234(4) Uani 1 1 d . . . . .
H7A H 1.0750 0.2320 0.3991 0.028 Uiso 1 1 calc R U . . .
H7B H 0.9183 0.3470 0.3205 0.028 Uiso 1 1 calc R U . . .
C8 C 0.9039(3) 0.1071(3) 0.37235(19) 0.0292(5) Uani 1 1 d . . . . .
H8A H 0.8385 0.1092 0.3123 0.044 Uiso 1 1 calc R U . . .
H8B H 0.8125 0.1328 0.4336 0.044 Uiso 1 1 calc R U . . .
H8C H 0.9924 -0.0036 0.3935 0.044 Uiso 1 1 calc R U . . .
O1W O -0.0727(2) 0.6565(2) 0.37127(13) 0.0292(4) Uani 1 1 d DG . . . .
H1W H -0.1005 0.7185 0.3111 0.044 Uiso 1 1 d DG U . . .
H2W H 0.0278 0.6623 0.3869 0.044 Uiso 1 1 d DG U . . .
O2W O 0.5444(2) 0.68230(19) 0.17118(13) 0.0288(4) Uani 1 1 d DG . . . .
H3W H 0.6079 0.7473 0.1661 0.043 Uiso 1 1 d DG U . . .
H4W H 0.4462 0.7317 0.1399 0.043 Uiso 1 1 d DG U . . .
O3W O 0.2403(2) 0.8237(2) 0.06443(14) 0.0336(4) Uani 1 1 d DG . . . .
H5W H 0.1286 0.8356 0.0903 0.050 Uiso 1 1 d DG U . . .
H6W H 0.2455 0.8941 0.0067 0.050 Uiso 1 1 d DG 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
P1 O1 1.4841(16) . yes
P1 O2 1.5512(16) . yes
P1 O3 1.5524(16) . yes
P1 P1 2.1863(12) 2_666 yes
O2 H2 0.8400 . ?
O3 H3 0.8398 . ?
N1 C3 1.516(3) . ?
N1 C1 1.519(3) . ?
N1 C5 1.520(2) . ?
N1 C7 1.521(3) . ?
C1 C2 1.505(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.508(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.513(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.519(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1W H1W 0.8400 . ?
O1W H2W 0.8402 . ?
O2W H3W 0.8399 . ?
O2W H4W 0.8398 . ?
O3W H5W 0.8402 . ?
O3W H6W 0.8401 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O2 115.27(9) . . yes
O1 P1 O3 115.60(9) . . yes
O2 P1 O3 103.03(9) . . yes
O1 P1 P1 111.69(7) . 2_666 yes
O2 P1 P1 105.67(7) . 2_666 yes
O3 P1 P1 104.45(7) . 2_666 yes
P1 O2 H2 121.1 . . ?
P1 O3 H3 116.8 . . ?
C3 N1 C1 106.90(15) . . ?
C3 N1 C5 110.87(15) . . ?
C1 N1 C5 110.61(15) . . ?
C3 N1 C7 111.02(15) . . ?
C1 N1 C7 111.04(15) . . ?
C5 N1 C7 106.46(15) . . ?
C2 C1 N1 114.84(16) . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 115.26(17) . . ?
C4 C3 H3A 108.5 . . ?
N1 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
N1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 114.94(16) . . ?
C6 C5 H5A 108.5 . . ?
N1 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
N1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 114.65(17) . . ?
C8 C7 H7A 108.6 . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
N1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H1W O1W H2W 110.4 . . ?
H3W O2W H4W 110.5 . . ?
H5W O3W H6W 110.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag

O1 P1 P1 O1 180.000(0) . . 2_666 2_666 yes
O2 P1 P1 O1 53.94(10) . . 2_666 2_666 yes
O3 P1 P1 O1 -54.36(10) . . 2_666 2_666 yes
O1 P1 P1 O2 -53.94(10) . . 2_666 2_666 yes
O2 P1 P1 O2 180.000(0) . . 2_666 2_666 yes
O3 P1 P1 O2 71.69(9) . . 2_666 2_666 yes
O1 P1 P1 O3 54.36(10) . . 2_666 2_666 yes
O2 P1 P1 O3 -71.69(9) . . 2_666 2_666 yes
O3 P1 P1 O3 180.000(0) . . 2_666 2_666 yes
C3 N1 C1 C2 175.04(18) . . . . ?
C5 N1 C1 C2 -64.2(2) . . . . ?
C7 N1 C1 C2 53.8(2) . . . . ?
C1 N1 C3 C4 177.09(17) . . . . ?
C5 N1 C3 C4 56.5(2) . . . . ?
C7 N1 C3 C4 -61.7(2) . . . . ?
C3 N1 C5 C6 55.7(2) . . . . ?
C1 N1 C5 C6 -62.7(2) . . . . ?
C7 N1 C5 C6 176.57(17) . . . . ?
C3 N1 C7 C8 -62.2(2) . . . . ?
C1 N1 C7 C8 56.6(2) . . . . ?
C5 N1 C7 C8 177.03(18) . . . . ?

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
O2 H2 O1W 0.84 1.69 2.524(2) 175.7 2_566
O3 H3 O2W 0.84 1.66 2.488(2) 170.4 .
O1W H1W Cl1 0.84 2.31 3.151(2) 178.0 .
O1W H2W O1 0.84 1.87 2.710(2) 176.9 .
O2W H3W Cl1 0.84 2.26 3.0930(19) 172.1 1_655
O2W H4W O3W 0.84 1.82 2.659(3) 174.5 .
O3W H5W Cl1 0.84 2.31 3.149(2) 174.2 .
O3W H6W Cl1 0.84 2.35 3.171(2) 167.2 2_575

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_4_me1851
_database_code_depnum_ccdc_archive 'CCDC 1841332'
_audit_update_record             
;
2018-08-12 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
###############################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[(C16 H36 N), (H3 O6 P2)], 0.25(H4 O6 P2), 0.53(H2 O)'
_chemical_formula_sum            'C16 H41.06 N O8.03 P2.5'
_chemical_formula_weight         453.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   14.764(3)
_cell_length_b                   17.203(4)
_cell_length_c                   19.266(5)
_cell_angle_alpha                73.32(3)
_cell_angle_beta                 88.05(2)
_cell_angle_gamma                89.94(2)
_cell_volume                     4684(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12782
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      30.76

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.259
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur R, Ruby'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            46607
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.761
_diffrn_reflns_theta_max         30.830
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26321
_reflns_number_gt                18418
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+2.0094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26321
_refine_ls_number_parameters     1173
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
P1A P 0.59581(3) 0.11281(3) 0.88620(3) 0.02120(12) Uani 1 1 d . . . . .
P2A P 0.49347(3) 0.14709(3) 0.95614(3) 0.01596(10) Uani 1 1 d . . . . .
O1A O 0.54758(11) 0.10083(10) 0.82284(8) 0.0299(4) Uani 1 1 d . . . . .
O2A O 0.66993(10) 0.17909(9) 0.86574(9) 0.0279(4) Uani 1 1 d DG . . . .
H2A H 0.6567 0.2193 0.8311 0.042 Uiso 1 1 d DG U . . .
O3A O 0.64742(10) 0.03677(10) 0.92989(10) 0.0331(4) Uani 1 1 d DG . . . .
H3A H 0.6187 -0.0030 0.9574 0.050 Uiso 1 1 d DG U . . .
O4A O 0.46594(10) 0.23128(9) 0.91628(8) 0.0220(3) Uani 1 1 d . . . . .
O5A O 0.42132(9) 0.08196(9) 0.97359(8) 0.0202(3) Uani 1 1 d . . . . .
O6A O 0.54210(10) 0.15148(9) 1.02584(8) 0.0232(3) Uani 1 1 d DG . . . .
H6A H 0.5513 0.1053 1.0543 0.035 Uiso 1 1 d DG U . . .
P1B P 0.44588(4) 0.28868(4) 0.72220(3) 0.01849(14) Uani 0.8680(12) 1 d D . P A
1
P2B P 0.58012(4) 0.34465(4) 0.70940(3) 0.01798(14) Uani 0.8680(12) 1 d D . P A
1
O1B O 0.38806(14) 0.32958(14) 0.66100(11) 0.0303(5) Uani 0.8680(12) 1 d D . P A
1
O2B O 0.40389(10) 0.29250(11) 0.79553(9) 0.0237(4) Uani 0.8680(12) 1 d D . P A
1
H2B H 0.4364 0.2666 0.8292 0.036 Uiso 0.8680(12) 1 calc R U P A 1
O3B O 0.45973(15) 0.19785(12) 0.72412(10) 0.0261(4) Uani 0.8680(12) 1 d D . P A
1
H3B H 0.4868 0.1735 0.7617 0.039 Uiso 0.8680(12) 1 calc R U P A 1
O4B O 0.63526(12) 0.30321(13) 0.77272(16) 0.0298(6) Uani 0.8680(12) 1 d D . P A
1
O5B O 0.61974(11) 0.34127(10) 0.63676(9) 0.0258(4) Uani 0.8680(12) 1 d D . P A
1
O6B O 0.56230(16) 0.43283(13) 0.71038(15) 0.0246(5) Uani 0.8680(12) 1 d D . P A
1
H6B H 0.5430 0.4597 0.6701 0.037 Uiso 0.8680(12) 1 calc R U P A 1
P1X P 0.5444(2) 0.3535(2) 0.7402(2) 0.0205(10) Uiso 0.1320(12) 1 d D . P A 2
P2X P 0.4526(2) 0.3010(2) 0.6792(2) 0.0195(10) Uiso 0.1320(12) 1 d D . P A 2
O1X O 0.6304(4) 0.3075(6) 0.7530(6) 0.026(5) Uiso 0.1320(12) 1 d D . P A 2
O2X O 0.4949(5) 0.3534(6) 0.8120(3) 0.029(3) Uiso 0.1320(12) 1 d D . P A 2
H2X H 0.5099 0.3122 0.8450 0.043 Uiso 0.1320(12) 1 calc R U P A 2
O3X O 0.5640(8) 0.4430(4) 0.6938(4) 0.009(4) Uiso 0.1320(12) 1 d D . P A 2
H3X H 0.5149 0.4664 0.6807 0.013 Uiso 0.1320(12) 1 calc R U P A 2
O4X O 0.3663(4) 0.3478(5) 0.6689(5) 0.020(4) Uiso 0.1320(12) 1 d D . P A 2
O5X O 0.5022(5) 0.3003(5) 0.6094(3) 0.025(2) Uiso 0.1320(12) 1 d D . P A 2
O6X O 0.4320(6) 0.2145(3) 0.7289(4) 0.023(4) Uiso 0.1320(12) 1 d D . P A 2
H6X H 0.4787 0.1860 0.7312 0.035 Uiso 0.1320(12) 1 calc R U P A 2
P1C P 0.45287(5) 0.52137(5) 0.53488(4) 0.02936(18) Uani 0.8680(12) 1 d D . P A
1
O1C O 0.50406(17) 0.53082(17) 0.59790(9) 0.0297(6) Uani 0.8680(12) 1 d D . P A
1
O2C O 0.37471(12) 0.45890(14) 0.55688(10) 0.0409(6) Uani 0.8680(12) 1 d D . P A
1
H2C H 0.3911 0.4188 0.5904 0.061 Uiso 0.8680(12) 1 calc R U P A 1
O3C O 0.41385(19) 0.60301(18) 0.49056(13) 0.0454(8) Uani 0.8680(12) 1 d D . P A
1
H3C H 0.4090 0.6028 0.4473 0.068 Uiso 0.8680(12) 1 calc R U P A 1
P1Y P 0.4932(3) 0.5548(3) 0.5176(2) 0.0232(10) Uiso 0.1320(12) 1 d D . P A 2
O1Y O 0.4865(8) 0.5480(9) 0.5970(3) 0.027(5) Uiso 0.1320(12) 1 d D . P A 2
O2Y O 0.5714(5) 0.6109(6) 0.4772(5) 0.032(3) Uiso 0.1320(12) 1 d D . P A 2
H2Y H 0.6109 0.5833 0.4630 0.048 Uiso 0.1320(12) 1 calc R U P A 2
O3Y O 0.4043(5) 0.5859(8) 0.4801(6) 0.011(3) Uiso 0.1320(12) 1 d D . P A 2
H3Y H 0.4148 0.6285 0.4462 0.016 Uiso 0.1320(12) 1 calc R U P A 2
P1D P 0.09907(7) 0.10554(6) 0.38415(4) 0.01660(17) Uani 0.897(4) 1 d D . P B 1
P2D P -0.03040(5) 0.05203(4) 0.36951(5) 0.01654(18) Uani 0.897(4) 1 d D . P B 1
O1D O 0.07841(13) 0.18449(12) 0.39942(9) 0.0190(4) Uani 0.897(4) 1 d D . P B 1
O2D O 0.15947(13) 0.11287(16) 0.31632(13) 0.0289(5) Uani 0.897(4) 1 d D . P B 1
H2D H 0.1494 0.1572 0.2852 0.043 Uiso 0.897(4) 1 calc R U P B 1
O3D O 0.15155(12) 0.04504(11) 0.44433(9) 0.0246(4) Uani 0.897(4) 1 d D . P B 1
H3D H 0.1153 0.0215 0.4784 0.037 Uiso 0.897(4) 1 calc R U P B 1
O4D O -0.06735(12) 0.10518(11) 0.30092(14) 0.0241(4) Uani 0.897(4) 1 d D . P B
1
O5D O -0.08498(11) 0.04378(10) 0.43918(9) 0.0210(4) Uani 0.897(4) 1 d D . P B 1
O6D O -0.00994(15) -0.03288(10) 0.35796(11) 0.0263(4) Uani 0.897(4) 1 d D . P B
1
H6D H 0.0000 -0.0666 0.3981 0.039 Uiso 0.897(4) 1 calc R U P B 1
P1Z P 0.0748(5) 0.0874(4) 0.3904(3) 0.0176(18) Uiso 0.103(4) 1 d D . P B 2
P2Z P -0.0495(4) 0.0504(4) 0.3499(4) 0.037(3) Uiso 0.103(4) 1 d D . P B 2
O1Z O 0.0547(8) 0.1643(6) 0.4096(7) 0.022(5) Uiso 0.103(4) 1 d D . P B 2
O2Z O 0.1502(5) 0.0952(9) 0.3321(5) 0.031(7) Uiso 0.103(4) 1 d D . P B 2
H2Z H 0.1323 0.1241 0.2921 0.047 Uiso 0.103(4) 1 calc R U P B 2
O3Z O 0.1086(8) 0.0175(6) 0.4541(5) 0.019(4) Uiso 0.103(4) 1 d D . P B 2
H3Z H 0.1288 0.0367 0.4860 0.029 Uiso 0.103(4) 1 calc R U P B 2
O4Z O -0.0648(7) 0.1107(8) 0.2782(5) 0.027(6) Uiso 0.103(4) 1 d D . P B 2
O5Z O -0.1208(6) 0.0438(7) 0.4097(6) 0.015(3) Uiso 0.103(4) 1 d D . P B 2
O6Z O -0.0315(7) -0.0340(6) 0.3366(9) 0.045(7) Uiso 0.103(4) 1 d D . P B 2
H6Z H -0.0053 -0.0644 0.3722 0.068 Uiso 0.103(4) 1 calc R U P B 2
P1E P -0.01643(3) 0.31958(3) 0.23812(3) 0.01736(11) Uani 1 1 d . . . . .
P2E P 0.09805(4) 0.29938(3) 0.17100(3) 0.02070(12) Uani 1 1 d . . . . .
O1E O -0.05562(10) 0.40064(9) 0.20431(8) 0.0256(3) Uani 1 1 d . . . . .
O2E O -0.08619(10) 0.25155(9) 0.24396(8) 0.0235(3) Uani 1 1 d DG . . . .
H2E H -0.0749 0.2037 0.2678 0.035 Uiso 1 1 d DG U . . .
O3E O 0.01912(10) 0.31507(9) 0.31437(8) 0.0217(3) Uani 1 1 d DG . . . .
H3E H 0.0350 0.2696 0.3408 0.032 Uiso 1 1 d DG U . . .
O4E O 0.15016(11) 0.22611(10) 0.20973(8) 0.0308(4) Uani 1 1 d . . . . .
O5E O 0.05715(11) 0.29233(9) 0.10162(8) 0.0266(3) Uani 1 1 d . . . . .
O6E O 0.15929(10) 0.37543(10) 0.15729(8) 0.0273(3) Uani 1 1 d DG . . . .
H6E H 0.1455 0.4157 0.1229 0.041 Uiso 1 1 d DG U . . .
P1F P 0.03169(4) 0.53360(3) 0.03270(3) 0.01759(16) Uani 0.9273(18) 1 d D . P C
1
O1F O 0.12244(15) 0.49744(14) 0.05445(12) 0.0228(5) Uani 0.9273(18) 1 d D . P C
1
O2F O 0.03761(15) 0.62206(10) -0.01111(11) 0.0242(4) Uani 0.9273(18) 1 d D . P
C 1
H2FE H -0.0093(17) 0.6514(16) -0.0511(14) 0.036 Uiso 0.9273(18) 1 d . U P C 1
O3F O -0.03581(10) 0.52794(9) 0.09804(8) 0.0204(3) Uani 0.9273(18) 1 d D . P C
1
H3F H -0.0336 0.4813 0.1275 0.031 Uiso 0.9273(18) 1 calc R U P C 1
P1Q P 0.0673(5) 0.5249(5) -0.0144(4) 0.025(2) Uiso 0.0727(18) 1 d D . P C 2
O1Q O 0.1309(16) 0.4861(14) 0.0442(10) 0.014(8) Uiso 0.0727(18) 1 d D . P C 2
O2Q O 0.0601(17) 0.6157(5) -0.0277(10) 0.023(8) Uiso 0.0727(18) 1 d D . P C 2
H2QE H -0.0093(17) 0.6514(16) -0.0511(14) 0.035 Uiso 0.0727(18) 1 d . U P C 2
O3Q O 0.0924(15) 0.5099(11) -0.0888(6) 0.042(6) Uiso 0.0727(18) 1 d D . P C 2
H3Q H 0.0800 0.5513 -0.1225 0.063 Uiso 0.0727(18) 1 calc R U P C 2
N1A N 0.18018(10) 0.23979(10) 0.91637(9) 0.0165(3) Uani 1 1 d . . . . .
C1A C 0.25849(12) 0.28562(13) 0.93637(11) 0.0187(4) Uani 1 1 d . . . . .
H1A1 H 0.2980 0.2458 0.9690 0.022 Uiso 1 1 calc R U . . .
H1A2 H 0.2948 0.3120 0.8917 0.022 Uiso 1 1 calc R U . . .
C2A C 0.23182(13) 0.34969(13) 0.97304(11) 0.0204(4) Uani 1 1 d . . . . .
H2A1 H 0.1941 0.3244 1.0172 0.025 Uiso 1 1 calc R U . . .
H2A2 H 0.1952 0.3917 0.9399 0.025 Uiso 1 1 calc R U . . .
C3A C 0.31544(14) 0.38944(14) 0.99354(12) 0.0251(5) Uani 1 1 d . . . . .
H3A1 H 0.3563 0.4089 0.9501 0.030 Uiso 1 1 calc R U . . .
H3A2 H 0.2962 0.4373 1.0089 0.030 Uiso 1 1 calc R U . . .
C4A C 0.36771(15) 0.33275(15) 1.05396(13) 0.0313(5) Uani 1 1 d . . . . .
H4A1 H 0.3938 0.2888 1.0369 0.047 Uiso 1 1 calc R U . . .
H4A2 H 0.3266 0.3097 1.0959 0.047 Uiso 1 1 calc R U . . .
H4A3 H 0.4164 0.3631 1.0681 0.047 Uiso 1 1 calc R U . . .
C5A C 0.22208(13) 0.17763(13) 0.88274(11) 0.0193(4) Uani 1 1 d . . . . .
H5A1 H 0.2607 0.2066 0.8402 0.023 Uiso 1 1 calc R U . . .
H5A2 H 0.2619 0.1419 0.9184 0.023 Uiso 1 1 calc R U . . .
C6A C 0.15451(14) 0.12497(13) 0.85877(12) 0.0235(4) Uani 1 1 d . . . . .
H6A1 H 0.1146 0.1598 0.8226 0.028 Uiso 1 1 calc R U . . .
H6A2 H 0.1161 0.0947 0.9010 0.028 Uiso 1 1 calc R U . . .
C7A C 0.20296(15) 0.06547(14) 0.82580(13) 0.0283(5) Uani 1 1 d . . . . .
H7A1 H 0.2441 0.0317 0.8616 0.034 Uiso 1 1 calc R U . . .
H7A2 H 0.2402 0.0959 0.7830 0.034 Uiso 1 1 calc R U . . .
C8A C 0.13639(17) 0.01055(14) 0.80304(14) 0.0330(5) Uani 1 1 d . . . . .
H8A1 H 0.0974 0.0436 0.7659 0.050 Uiso 1 1 calc R U . . .
H8A2 H 0.0990 -0.0193 0.8453 0.050 Uiso 1 1 calc R U . . .
H8A3 H 0.1700 -0.0280 0.7833 0.050 Uiso 1 1 calc R U . . .
C9A C 0.12178(13) 0.19814(12) 0.98332(11) 0.0185(4) Uani 1 1 d . . . . .
H9A1 H 0.0922 0.2405 1.0015 0.022 Uiso 1 1 calc R U . . .
H9A2 H 0.0733 0.1671 0.9686 0.022 Uiso 1 1 calc R U . . .
C10A C 0.17083(13) 0.14107(13) 1.04531(11) 0.0220(4) Uani 1 1 d . . . . .
H10A H 0.2100 0.1728 1.0681 0.026 Uiso 1 1 calc R U . . .
H10B H 0.2099 0.1043 1.0265 0.026 Uiso 1 1 calc R U . . .
C11A C 0.10238(14) 0.09118(13) 1.10170(11) 0.0216(4) Uani 1 1 d . . . . .
H11A H 0.0629 0.1284 1.1196 0.026 Uiso 1 1 calc R U . . .
H11B H 0.0636 0.0596 1.0785 0.026 Uiso 1 1 calc R U . . .
C12A C 0.14818(16) 0.03327(14) 1.16565(12) 0.0289(5) Uani 1 1 d . . . . .
H12A H 0.1873 -0.0038 1.1482 0.043 Uiso 1 1 calc R U . . .
H12B H 0.1019 0.0019 1.2000 0.043 Uiso 1 1 calc R U . . .
H12C H 0.1848 0.0644 1.1899 0.043 Uiso 1 1 calc R U . . .
C13A C 0.11906(13) 0.29708(12) 0.86386(11) 0.0185(4) Uani 1 1 d . . . . .
H13A H 0.0976 0.3393 0.8861 0.022 Uiso 1 1 calc R U . . .
H13B H 0.0652 0.2662 0.8570 0.022 Uiso 1 1 calc R U . . .
C14A C 0.16224(15) 0.33888(15) 0.78977(12) 0.0284(5) Uani 1 1 d . . . . .
H14A H 0.2189 0.3665 0.7960 0.034 Uiso 1 1 calc R U . . .
H14B H 0.1781 0.2976 0.7647 0.034 Uiso 1 1 calc R U . . .
C15A C 0.09934(16) 0.40029(15) 0.74364(12) 0.0297(5) Uani 1 1 d . . . . .
H15A H 0.0409 0.3733 0.7411 0.036 Uiso 1 1 calc R U . . .
H15B H 0.0873 0.4435 0.7673 0.036 Uiso 1 1 calc R U . . .
C16A C 0.1366(2) 0.43871(18) 0.66755(14) 0.0485(7) Uani 1 1 d . . . . .
H16A H 0.0945 0.4801 0.6414 0.073 Uiso 1 1 calc R U . . .
H16B H 0.1439 0.3970 0.6423 0.073 Uiso 1 1 calc R U . . .
H16C H 0.1955 0.4640 0.6695 0.073 Uiso 1 1 calc R U . . .
N1B N 0.21947(11) 0.42092(10) 0.38501(9) 0.0210(4) Uani 1 1 d . . . . .
C1B C 0.23518(14) 0.48535(13) 0.42304(12) 0.0215(4) Uani 1 1 d . . . . .
H1B1 H 0.2679 0.5317 0.3890 0.026 Uiso 1 1 calc R U . . .
H1B2 H 0.2745 0.4627 0.4645 0.026 Uiso 1 1 calc R U . . .
C2B C 0.14843(14) 0.51635(13) 0.45072(12) 0.0248(4) Uani 1 1 d . . . . .
H2B1 H 0.1016 0.5237 0.4139 0.030 Uiso 1 1 calc R U . . .
H2B2 H 0.1255 0.4758 0.4955 0.030 Uiso 1 1 calc R U . . .
C3B C 0.16594(15) 0.59654(14) 0.46649(14) 0.0296(5) Uani 1 1 d . . . . .
H3B1 H 0.1922 0.6360 0.4224 0.035 Uiso 1 1 calc R U . . .
H3B2 H 0.2106 0.5883 0.5051 0.035 Uiso 1 1 calc R U . . .
C4B C 0.07941(16) 0.63105(15) 0.49044(15) 0.0348(6) Uani 1 1 d . . . . .
H4B1 H 0.0340 0.6368 0.4534 0.052 Uiso 1 1 calc R U . . .
H4B2 H 0.0924 0.6843 0.4970 0.052 Uiso 1 1 calc R U . . .
H4B3 H 0.0561 0.5943 0.5364 0.052 Uiso 1 1 calc R U . . .
C5B C 0.31188(14) 0.39628(13) 0.36105(13) 0.0253(5) Uani 1 1 d . . . . .
H5B1 H 0.3384 0.4431 0.3231 0.030 Uiso 1 1 calc R U . . .
H5B2 H 0.3519 0.3849 0.4029 0.030 Uiso 1 1 calc R U . . .
C6B C 0.31263(18) 0.32301(16) 0.33180(15) 0.0375(6) Uani 1 1 d . . . . .
H6B1 H 0.2667 0.3300 0.2943 0.045 Uiso 1 1 calc R U . . .
H6B2 H 0.2968 0.2735 0.3715 0.045 Uiso 1 1 calc R U . . .
C7B C 0.4077(2) 0.31319(18) 0.29860(17) 0.0502(8) Uani 1 1 d . . . . .
H7B1 H 0.4032 0.2724 0.2716 0.060 Uiso 1 1 calc R U . . .
H7B2 H 0.4257 0.3655 0.2632 0.060 Uiso 1 1 calc R U . . .
C8B C 0.4804(2) 0.2882(3) 0.3519(2) 0.0825(13) Uani 1 1 d . . . . .
H8B1 H 0.5358 0.2769 0.3271 0.124 Uiso 1 1 calc R U . . .
H8B2 H 0.4610 0.2392 0.3899 0.124 Uiso 1 1 calc R U . . .
H8B3 H 0.4922 0.3320 0.3736 0.124 Uiso 1 1 calc R U . . .
C9B C 0.16928(14) 0.34885(13) 0.43512(12) 0.0225(4) Uani 1 1 d . . . . .
H9B1 H 0.1617 0.3074 0.4092 0.027 Uiso 1 1 calc R U . . .
H9B2 H 0.1080 0.3665 0.4463 0.027 Uiso 1 1 calc R U . . .
C10B C 0.21500(14) 0.30945(13) 0.50635(12) 0.0247(4) Uani 1 1 d . . . . .
H10C H 0.2761 0.2906 0.4963 0.030 Uiso 1 1 calc R U . . .
H10D H 0.2220 0.3498 0.5336 0.030 Uiso 1 1 calc R U . . .
C11B C 0.15827(14) 0.23801(13) 0.55150(12) 0.0253(5) Uani 1 1 d . . . . .
H11C H 0.1574 0.1954 0.5262 0.030 Uiso 1 1 calc R U . . .
H11D H 0.0951 0.2560 0.5558 0.030 Uiso 1 1 calc R U . . .
C12B C 0.19409(16) 0.20197(14) 0.62732(12) 0.0293(5) Uani 1 1 d . . . . .
H12D H 0.2565 0.1838 0.6235 0.044 Uiso 1 1 calc R U . . .
H12E H 0.1560 0.1557 0.6538 0.044 Uiso 1 1 calc R U . . .
H12F H 0.1928 0.2433 0.6533 0.044 Uiso 1 1 calc R U . . .
C13B C 0.16313(14) 0.45512(13) 0.31829(11) 0.0230(4) Uani 1 1 d . . . . .
H13C H 0.1700 0.4192 0.2865 0.028 Uiso 1 1 calc R U . . .
H13D H 0.0985 0.4535 0.3342 0.028 Uiso 1 1 calc R U . . .
C14B C 0.18714(14) 0.54106(13) 0.27409(11) 0.0230(4) Uani 1 1 d . . . . .
H14C H 0.2538 0.5470 0.2668 0.028 Uiso 1 1 calc R U . . .
H14D H 0.1659 0.5796 0.3005 0.028 Uiso 1 1 calc R U . . .
C15B C 0.14293(15) 0.56032(13) 0.20095(12) 0.0236(4) Uani 1 1 d . . . . .
H15C H 0.1738 0.5294 0.1710 0.028 Uiso 1 1 calc R U . . .
H15D H 0.0788 0.5423 0.2085 0.028 Uiso 1 1 calc R U . . .
C16B C 0.14685(16) 0.65007(14) 0.16023(12) 0.0276(5) Uani 1 1 d . . . . .
H16D H 0.1214 0.6587 0.1123 0.041 Uiso 1 1 calc R U . . .
H16E H 0.2100 0.6689 0.1545 0.041 Uiso 1 1 calc R U . . .
H16F H 0.1117 0.6806 0.1875 0.041 Uiso 1 1 calc R U . . .
N1C N 0.66858(11) 0.11652(10) 0.60645(9) 0.0194(4) Uani 1 1 d . . . . .
C1C C 0.57075(13) 0.14332(14) 0.59703(13) 0.0263(5) Uani 1 1 d . . . . .
H1C1 H 0.5700 0.2030 0.5758 0.032 Uiso 1 1 calc R U . D 1
H1C2 H 0.5402 0.1307 0.6456 0.032 Uiso 1 1 calc R U . D 1
C2C C 0.51589(15) 0.10507(16) 0.54983(15) 0.0339(6) Uani 0.597(13) 1 d D . P E
1
H2C1 H 0.5063 0.0466 0.5745 0.041 Uiso 0.597(13) 1 calc R U P E 1
H2C2 H 0.5493 0.1105 0.5032 0.041 Uiso 0.597(13) 1 calc R U P E 1
C3C C 0.4228(3) 0.1483(3) 0.5355(4) 0.0294(13) Uani 0.597(13) 1 d D . P E 1
H3C1 H 0.3903 0.1434 0.5824 0.035 Uiso 0.597(13) 1 calc R U P E 1
H3C2 H 0.4329 0.2067 0.5108 0.035 Uiso 0.597(13) 1 calc R U P E 1
C4C C 0.3641(3) 0.1112(4) 0.4885(4) 0.0340(14) Uani 0.597(13) 1 d D . P E 1
H4C1 H 0.3940 0.1197 0.4407 0.051 Uiso 0.597(13) 1 calc R U P E 1
H4C2 H 0.3047 0.1373 0.4829 0.051 Uiso 0.597(13) 1 calc R U P E 1
H4C3 H 0.3561 0.0529 0.5119 0.051 Uiso 0.597(13) 1 calc R U P E 1
C2X C 0.51589(15) 0.10507(16) 0.54983(15) 0.0339(6) Uani 0.403(13) 1 d D . P E
2
H2X1 H 0.5312 0.0470 0.5595 0.041 Uiso 0.403(13) 1 calc R U P E 2
H2X2 H 0.5293 0.1328 0.4979 0.041 Uiso 0.403(13) 1 calc R U P E 2
C3X C 0.4139(2) 0.1144(8) 0.5690(7) 0.048(3) Uani 0.403(13) 1 d D . P E 2
H3X1 H 0.4015 0.0867 0.6210 0.058 Uiso 0.403(13) 1 calc R U P E 2
H3X2 H 0.4000 0.1726 0.5603 0.058 Uiso 0.403(13) 1 calc R U P E 2
C4X C 0.3522(3) 0.0781(8) 0.5232(7) 0.048(3) Uani 0.403(13) 1 d D . P E 2
H4X1 H 0.3664 0.1036 0.4716 0.072 Uiso 0.403(13) 1 calc R U P E 2
H4X2 H 0.2887 0.0880 0.5342 0.072 Uiso 0.403(13) 1 calc R U P E 2
H4X3 H 0.3624 0.0195 0.5347 0.072 Uiso 0.403(13) 1 calc R U P E 2
C5C C 0.70915(13) 0.16311(13) 0.65462(11) 0.0191(4) Uani 1 1 d . . . . .
H5C1 H 0.6964 0.2215 0.6336 0.023 Uiso 1 1 calc R U . . .
H5C2 H 0.6779 0.1453 0.7029 0.023 Uiso 1 1 calc R U . . .
C6C C 0.81055(13) 0.15320(13) 0.66468(11) 0.0210(4) Uani 1 1 d . . . . .
H6C1 H 0.8434 0.1761 0.6175 0.025 Uiso 1 1 calc R U . . .
H6C2 H 0.8252 0.0948 0.6826 0.025 Uiso 1 1 calc R U . . .
C7C C 0.84082(14) 0.19657(14) 0.71870(12) 0.0258(5) Uani 1 1 d . . . . .
H7C1 H 0.8188 0.2531 0.7039 0.031 Uiso 1 1 calc R U . . .
H7C2 H 0.8136 0.1691 0.7672 0.031 Uiso 1 1 calc R U . . .
C8C C 0.94351(15) 0.19707(16) 0.72298(15) 0.0368(6) Uani 1 1 d . . . . .
H8C1 H 0.9705 0.2267 0.6756 0.055 Uiso 1 1 calc R U . . .
H8C2 H 0.9655 0.1411 0.7368 0.055 Uiso 1 1 calc R U . . .
H8C3 H 0.9607 0.2237 0.7593 0.055 Uiso 1 1 calc R U . . .
C9C C 0.67486(14) 0.02573(13) 0.64095(12) 0.0236(4) Uani 1 1 d . . . . .
H9C1 H 0.6484 -0.0021 0.6078 0.028 Uiso 1 1 calc R U . . .
H9C2 H 0.7397 0.0111 0.6452 0.028 Uiso 1 1 calc R U . . .
C10C C 0.62851(15) -0.00685(14) 0.71486(12) 0.0277(5) Uani 1 1 d . . . . .
H10E H 0.5657 0.0137 0.7132 0.033 Uiso 1 1 calc R U . . .
H10F H 0.6611 0.0129 0.7507 0.033 Uiso 1 1 calc R U . . .
C11C C 0.62651(15) -0.09884(14) 0.73857(14) 0.0318(5) Uani 1 1 d . . . . .
H11E H 0.5910 -0.1183 0.7041 0.038 Uiso 1 1 calc R U . . .
H11F H 0.6891 -0.1191 0.7371 0.038 Uiso 1 1 calc R U . . .
C12C C 0.58541(17) -0.13323(16) 0.81421(13) 0.0364(6) Uani 1 1 d . . . . .
H12G H 0.5240 -0.1121 0.8163 0.055 Uiso 1 1 calc R U . . .
H12H H 0.6228 -0.1173 0.8490 0.055 Uiso 1 1 calc R U . . .
H12I H 0.5828 -0.1926 0.8263 0.055 Uiso 1 1 calc R U . . .
C13C C 0.71919(13) 0.13539(13) 0.53371(11) 0.0208(4) Uani 1 1 d . . . . .
H13E H 0.7835 0.1205 0.5422 0.025 Uiso 1 1 calc R U . . .
H13F H 0.6942 0.1005 0.5060 0.025 Uiso 1 1 calc R U . . .
C14C C 0.71557(15) 0.22264(13) 0.48764(12) 0.0261(5) Uani 1 1 d . . . . .
H14E H 0.7379 0.2585 0.5155 0.031 Uiso 1 1 calc R U . . .
H14F H 0.6519 0.2372 0.4756 0.031 Uiso 1 1 calc R U . . .
C15C C 0.7731(2) 0.23623(16) 0.41764(13) 0.0403(6) Uani 1 1 d . . . . .
H15E H 0.8375 0.2265 0.4299 0.048 Uiso 1 1 calc R U . . .
H15F H 0.7547 0.1963 0.3925 0.048 Uiso 1 1 calc R U . . .
C16C C 0.76403(18) 0.32042(15) 0.36713(13) 0.0360(6) Uani 1 1 d . . . . .
H16G H 0.8017 0.3257 0.3231 0.054 Uiso 1 1 calc R U . . .
H16H H 0.7839 0.3602 0.3912 0.054 Uiso 1 1 calc R U . . .
H16I H 0.7005 0.3302 0.3542 0.054 Uiso 1 1 calc R U . . .
N1D N 0.70842(11) 0.28574(10) 1.10241(9) 0.0184(3) Uani 1 1 d . . . . .
C1D C 0.79324(13) 0.25551(13) 1.07191(11) 0.0195(4) Uani 1 1 d . . . . .
H1D1 H 0.8361 0.2368 1.1116 0.023 Uiso 1 1 calc R U . . .
H1D2 H 0.8222 0.3020 1.0351 0.023 Uiso 1 1 calc R U . . .
C2D C 0.77999(13) 0.18734(13) 1.03750(12) 0.0218(4) Uani 1 1 d . . . . .
H2D1 H 0.7389 0.2050 0.9965 0.026 Uiso 1 1 calc R U . . .
H2D2 H 0.7525 0.1394 1.0736 0.026 Uiso 1 1 calc R U . . .
C3D C 0.87227(14) 0.16530(13) 1.01052(12) 0.0226(4) Uani 1 1 d . . . . .
H3D1 H 0.9002 0.2143 0.9763 0.027 Uiso 1 1 calc R U . . .
H3D2 H 0.9123 0.1470 1.0522 0.027 Uiso 1 1 calc R U . . .
C4D C 0.86587(16) 0.09894(16) 0.97296(15) 0.0361(6) Uani 1 1 d . . . . .
H4D1 H 0.8287 0.1177 0.9303 0.054 Uiso 1 1 calc R U . . .
H4D2 H 0.8381 0.0502 1.0066 0.054 Uiso 1 1 calc R U . . .
H4D3 H 0.9268 0.0861 0.9579 0.054 Uiso 1 1 calc R U . . .
C5D C 0.74020(13) 0.35250(13) 1.13386(12) 0.0210(4) Uani 1 1 d . . . . .
H5D1 H 0.7859 0.3293 1.1704 0.025 Uiso 1 1 calc R U . . .
H5D2 H 0.7708 0.3953 1.0945 0.025 Uiso 1 1 calc R U . . .
C6D C 0.66716(15) 0.39175(14) 1.16899(13) 0.0281(5) Uani 1 1 d . . . . .
H6D1 H 0.6386 0.3505 1.2108 0.034 Uiso 1 1 calc R U . . .
H6D2 H 0.6198 0.4138 1.1337 0.034 Uiso 1 1 calc R U . . .
C7D C 0.70679(15) 0.45988(13) 1.19470(12) 0.0246(4) Uani 1 1 d . . . . .
H7D1 H 0.7321 0.5026 1.1524 0.029 Uiso 1 1 calc R U . . .
H7D2 H 0.7570 0.4384 1.2274 0.029 Uiso 1 1 calc R U . . .
C8D C 0.63586(17) 0.49700(15) 1.23455(15) 0.0370(6) Uani 1 1 d . . . . .
H8D1 H 0.5874 0.5205 1.2017 0.056 Uiso 1 1 calc R U . . .
H8D2 H 0.6642 0.5395 1.2513 0.056 Uiso 1 1 calc R U . . .
H8D3 H 0.6104 0.4548 1.2763 0.056 Uiso 1 1 calc R U . . .
C9D C 0.64015(13) 0.31773(13) 1.04412(12) 0.0230(4) Uani 1 1 d . . . . .
H9D1 H 0.6187 0.2716 1.0277 0.028 Uiso 1 1 calc R U . . .
H9D2 H 0.5872 0.3381 1.0664 0.028 Uiso 1 1 calc R U . . .
C10D C 0.67244(15) 0.38399(14) 0.97845(12) 0.0280(5) Uani 1 1 d . . . . .
H10G H 0.7133 0.3611 0.9477 0.034 Uiso 1 1 calc R U . . .
H10H H 0.7068 0.4253 0.9937 0.034 Uiso 1 1 calc R U . . .
C11D C 0.59142(19) 0.42334(19) 0.93535(16) 0.0475(7) Uani 1 1 d . . . . .
H11G H 0.5545 0.3806 0.9245 0.057 Uiso 1 1 calc R U . . .
H11H H 0.5533 0.4491 0.9657 0.057 Uiso 1 1 calc R U . . .
C12D C 0.61728(19) 0.48596(18) 0.86564(14) 0.0430(6) Uani 1 1 d . . . . .
H12J H 0.6466 0.4595 0.8322 0.065 Uiso 1 1 calc R U . . .
H12K H 0.6593 0.5254 0.8753 0.065 Uiso 1 1 calc R U . . .
H12L H 0.5628 0.5139 0.8439 0.065 Uiso 1 1 calc R U . . .
C13D C 0.66041(14) 0.21772(13) 1.15962(12) 0.0242(4) Uani 1 1 d . . . . .
H13G H 0.6414 0.1761 1.1365 0.029 Uiso 1 1 calc R U . . .
H13H H 0.6047 0.2399 1.1765 0.029 Uiso 1 1 calc R U . . .
C14D C 0.71440(18) 0.17621(15) 1.22536(13) 0.0356(6) Uani 1 1 d . . . . .
H14G H 0.7267 0.2147 1.2535 0.043 Uiso 1 1 calc R U . F 1
H14H H 0.7731 0.1577 1.2098 0.043 Uiso 1 1 calc R U . F 1
C15D C 0.6600(2) 0.10411(19) 1.27201(16) 0.0611(9) Uani 0.571(6) 1 d D . P G 1
H15G H 0.6018 0.1255 1.2855 0.073 Uiso 0.571(6) 1 calc R U P G 1
H15H H 0.6453 0.0697 1.2405 0.073 Uiso 0.571(6) 1 calc R U P G 1
C16D C 0.6961(4) 0.0490(3) 1.3402(2) 0.0616(19) Uani 0.571(6) 1 d D . P G 1
H16J H 0.7585 0.0342 1.3310 0.092 Uiso 0.571(6) 1 calc R U P G 1
H16K H 0.6584 -0.0002 1.3562 0.092 Uiso 0.571(6) 1 calc R U P G 1
H16L H 0.6949 0.0768 1.3780 0.092 Uiso 0.571(6) 1 calc R U P G 1
C15Y C 0.6600(2) 0.10411(19) 1.27201(16) 0.0611(9) Uani 0.429(6) 1 d D . P G 2
H15Y H 0.6237 0.0801 1.2409 0.073 Uiso 0.429(6) 1 calc R U P G 2
H15Z H 0.7014 0.0621 1.2996 0.073 Uiso 0.429(6) 1 calc R U P G 2
C16Y C 0.5984(4) 0.1323(4) 1.3235(3) 0.047(2) Uiso 0.429(6) 1 d D . P G 2
H16Y H 0.6337 0.1631 1.3490 0.070 Uiso 0.429(6) 1 calc R U P G 2
H16Z H 0.5701 0.0851 1.3589 0.070 Uiso 0.429(6) 1 calc R U P G 2
H16Q H 0.5512 0.1670 1.2963 0.070 Uiso 0.429(6) 1 calc R U P G 2
O1W O 0.58501(11) 0.01637(9) 1.11792(9) 0.0282(3) Uani 1 1 d DG . . . .
H1W H 0.5999 -0.0100 1.0888 0.042 Uiso 1 1 d DG U . . .
H2W H 0.5427 -0.0075 1.1462 0.042 Uiso 1 1 d DG U . . .
O2W O 0.03853(10) -0.14078(10) 0.47532(8) 0.0255(3) Uani 1 1 d DG . . . .
H3W H 0.0607 -0.1078 0.4951 0.038 Uiso 1 1 d DG U . . .
H4W H -0.0055 -0.1661 0.5006 0.038 Uiso 1 1 d DG U . . .
O3W O 0.5545(10) 0.7049(9) 0.4756(8) 0.036(5) Uiso 0.116(6) 1 d . . . H 1


_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
P1A O1A 1.4978(17) . ?
P1A O2A 1.5389(17) . ?
P1A O3A 1.5523(17) . ?
P1A P2A 2.1824(9) . ?
P2A O4A 1.4946(16) . ?
P2A O5A 1.5051(15) . ?
P2A O6A 1.5648(16) . ?
O2A H2A 0.8401 . ?
O3A H3A 0.8401 . ?
O6A H6A 0.8400 . ?
P1B O1B 1.485(2) . ?
P1B O2B 1.5423(17) . ?
P1B O3B 1.566(2) . ?
P1B P2B 2.1795(10) . ?
P2B O4B 1.492(3) . ?
P2B O5B 1.5149(18) . ?
P2B O6B 1.545(2) . ?
O2B H2B 0.8400 . ?
O3B H3B 0.8400 . ?
O6B H6B 0.8400 . ?
P1X O1X 1.486(3) . ?
P1X O2X 1.542(3) . ?
P1X O3X 1.564(3) . ?
P1X P2X 2.1805(19) . ?
P2X O4X 1.495(3) . ?
P2X O5X 1.513(3) . ?
P2X O6X 1.544(3) . ?
O2X H2X 0.8400 . ?
O3X H3X 0.8400 . ?
O6X H6X 0.8400 . ?
P1C O1C 1.499(2) . ?
P1C O2C 1.541(2) . ?
P1C O3C 1.542(2) . ?
P1C P1C 2.1730(15) 2_666 ?
O2C H2C 0.8400 . ?
O3C H3C 0.8400 . ?
P1Y O1Y 1.500(3) . ?
P1Y O3Y 1.541(3) . ?
P1Y O2Y 1.542(3) . ?
P1Y P1Y 2.187(8) 2_666 ?
O2Y H2Y 0.8400 . ?
O3Y H3Y 0.8400 . ?
P1D O1D 1.4989(17) . ?
P1D O2D 1.531(2) . ?
P1D O3D 1.5475(17) . ?
P1D P2D 2.1842(12) . ?
P2D O4D 1.495(2) . ?
P2D O5D 1.5129(17) . ?
P2D O6D 1.5670(16) . ?
O2D H2D 0.8400 . ?
O3D H3D 0.8400 . ?
O6D H6D 0.8400 . ?
P1Z O1Z 1.499(2) . ?
P1Z O2Z 1.532(3) . ?
P1Z O3Z 1.547(3) . ?
P1Z P2Z 2.184(2) . ?
P2Z O4Z 1.494(3) . ?
P2Z O5Z 1.514(2) . ?
P2Z O6Z 1.567(2) . ?
O2Z H2Z 0.8400 . ?
O3Z H3Z 0.8400 . ?
O6Z H6Z 0.8400 . ?
P1E O1E 1.4854(16) . ?
P1E O2E 1.5368(16) . ?
P1E O3E 1.5578(16) . ?
P1E P2E 2.1812(9) . ?
P2E O4E 1.4947(17) . ?
P2E O5E 1.5212(16) . ?
P2E O6E 1.5449(17) . ?
O2E H2E 0.8399 . ?
O3E H3E 0.8400 . ?
O6E H6E 0.8397 . ?
P1F O1F 1.498(2) . ?
P1F O2F 1.5145(18) . ?
P1F O3F 1.5594(16) . ?
P1F P1F 2.1723(12) 2_565 ?
O2F H2FE 1.07(3) . ?
O3F H3F 0.8400 . ?
P1Q O1Q 1.498(3) . ?
P1Q O2Q 1.514(3) . ?
P1Q O3Q 1.559(3) . ?
P1Q P1Q 2.155(15) 2_565 ?
O2Q H2QE 1.23(3) . ?
O3Q H3Q 0.8400 . ?
N1A C13A 1.516(2) . ?
N1A C1A 1.521(2) . ?
N1A C5A 1.522(2) . ?
N1A C9A 1.522(2) . ?
C1A C2A 1.515(3) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.529(3) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.520(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A C6A 1.517(3) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C7A 1.518(3) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.523(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A C10A 1.516(3) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.526(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.523(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.520(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.511(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.509(3) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
N1B C9B 1.511(3) . ?
N1B C1B 1.516(3) . ?
N1B C5B 1.524(3) . ?
N1B C13B 1.526(3) . ?
C1B C2B 1.525(3) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.520(3) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.521(3) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B C6B 1.521(3) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.552(4) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.487(5) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B C10B 1.525(3) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.519(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.526(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.515(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.522(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.518(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
N1C C13C 1.515(3) . ?
N1C C9C 1.516(3) . ?
N1C C1C 1.517(2) . ?
N1C C5C 1.526(2) . ?
C1C C2X 1.520(3) . ?
C1C C2C 1.520(3) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C C3C 1.557(4) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C C4C 1.538(4) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C2X C3X 1.558(4) . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
C3X C4X 1.539(4) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X H4X1 0.9800 . ?
C4X H4X2 0.9800 . ?
C4X H4X3 0.9800 . ?
C5C C6C 1.519(3) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C C7C 1.522(3) . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C7C C8C 1.521(3) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C9C C10C 1.512(3) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.516(3) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.512(3) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
C13C C14C 1.511(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.528(3) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C C16C 1.504(3) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
N1D C13D 1.515(3) . ?
N1D C9D 1.517(3) . ?
N1D C1D 1.519(2) . ?
N1D C5D 1.525(3) . ?
C1D C2D 1.520(3) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.528(3) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.522(3) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
C5D C6D 1.513(3) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D C7D 1.522(3) . ?
C6D H6D1 0.9900 . ?
C6D H6D2 0.9900 . ?
C7D C8D 1.523(3) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C9D C10D 1.503(3) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D C11D 1.524(3) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D C12D 1.499(4) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D H12J 0.9800 . ?
C12D H12K 0.9800 . ?
C12D H12L 0.9800 . ?
C13D C14D 1.516(3) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15Y 1.518(4) . ?
C14D C15D 1.518(4) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D C16D 1.497(2) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C15Y C16Y 1.504(2) . ?
C15Y H15Y 0.9900 . ?
C15Y H15Z 0.9900 . ?
C16Y H16Y 0.9800 . ?
C16Y H16Z 0.9800 . ?
C16Y H16Q 0.9800 . ?
O1W H1W 0.8403 . ?
O1W H2W 0.8403 . ?
O2W H3W 0.8404 . ?
O2W H4W 0.8404 . ?

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
O1A P1A O2A 114.23(10) . . ?
O1A P1A O3A 113.93(10) . . ?
O2A P1A O3A 103.21(9) . . ?
O1A P1A P2A 106.84(7) . . ?
O2A P1A P2A 108.55(7) . . ?
O3A P1A P2A 109.99(7) . . ?
O4A P2A O5A 117.51(9) . . ?
O4A P2A O6A 107.64(9) . . ?
O5A P2A O6A 111.52(9) . . ?
O4A P2A P1A 105.69(6) . . ?
O5A P2A P1A 107.00(6) . . ?
O6A P2A P1A 106.85(6) . . ?
P1A O2A H2A 113.7 . . ?
P1A O3A H3A 120.1 . . ?
P2A O6A H6A 112.3 . . ?
O1B P1B O2B 111.62(12) . . ?
O1B P1B O3B 109.84(12) . . ?
O2B P1B O3B 109.34(11) . . ?
O1B P1B P2B 111.22(9) . . ?
O2B P1B P2B 107.81(8) . . ?
O3B P1B P2B 106.86(9) . . ?
O4B P2B O5B 114.53(12) . . ?
O4B P2B O6B 109.11(14) . . ?
O5B P2B O6B 111.68(13) . . ?
O4B P2B P1B 109.55(9) . . ?
O5B P2B P1B 107.03(8) . . ?
O6B P2B P1B 104.42(10) . . ?
P1B O2B H2B 109.5 . . ?
P1B O3B H3B 109.5 . . ?
P2B O6B H6B 109.5 . . ?
O1X P1X O2X 111.7(3) . . ?
O1X P1X O3X 110.0(3) . . ?
O2X P1X O3X 109.5(3) . . ?
O1X P1X P2X 110.9(2) . . ?
O2X P1X P2X 107.7(2) . . ?
O3X P1X P2X 106.9(2) . . ?
O4X P2X O5X 114.3(3) . . ?
O4X P2X O6X 108.5(3) . . ?
O5X P2X O6X 112.2(3) . . ?
O4X P2X P1X 109.3(2) . . ?
O5X P2X P1X 107.3(2) . . ?
O6X P2X P1X 104.7(2) . . ?
P1X O2X H2X 109.5 . . ?
P1X O3X H3X 109.5 . . ?
P2X O6X H6X 109.5 . . ?
O1C P1C O2C 113.60(13) . . ?
O1C P1C O3C 111.29(17) . . ?
O2C P1C O3C 108.36(16) . . ?
O1C P1C P1C 107.79(12) . 2_666 ?
O2C P1C P1C 107.17(11) . 2_666 ?
O3C P1C P1C 108.44(12) . 2_666 ?
P1C O2C H2C 109.5 . . ?
P1C O3C H3C 109.5 . . ?
O1Y P1Y O3Y 111.4(3) . . ?
O1Y P1Y O2Y 113.1(3) . . ?
O3Y P1Y O2Y 108.4(3) . . ?
O1Y P1Y P1Y 119.8(6) . 2_666 ?
O3Y P1Y P1Y 98.0(6) . 2_666 ?
O2Y P1Y P1Y 104.8(5) . 2_666 ?
P1Y O2Y H2Y 109.5 . . ?
P1Y O3Y H3Y 109.5 . . ?
O1D P1D O2D 114.73(13) . . ?
O1D P1D O3D 114.11(10) . . ?
O2D P1D O3D 102.76(11) . . ?
O1D P1D P2D 106.99(8) . . ?
O2D P1D P2D 108.14(9) . . ?
O3D P1D P2D 109.96(9) . . ?
O4D P2D O5D 117.59(11) . . ?
O4D P2D O6D 107.88(12) . . ?
O5D P2D O6D 111.46(10) . . ?
O4D P2D P1D 106.71(7) . . ?
O5D P2D P1D 105.27(8) . . ?
O6D P2D P1D 107.36(9) . . ?
P1D O2D H2D 109.5 . . ?
P1D O3D H3D 109.5 . . ?
P2D O6D H6D 109.5 . . ?
O1Z P1Z O2Z 114.5(3) . . ?
O1Z P1Z O3Z 114.2(3) . . ?
O2Z P1Z O3Z 102.7(3) . . ?
O1Z P1Z P2Z 107.1(2) . . ?
O2Z P1Z P2Z 108.0(2) . . ?
O3Z P1Z P2Z 110.0(2) . . ?
O4Z P2Z O5Z 117.5(3) . . ?
O4Z P2Z O6Z 108.0(3) . . ?
O5Z P2Z O6Z 111.3(3) . . ?
O4Z P2Z P1Z 106.8(2) . . ?
O5Z P2Z P1Z 105.3(2) . . ?
O6Z P2Z P1Z 107.3(2) . . ?
P1Z O2Z H2Z 109.5 . . ?
P1Z O3Z H3Z 109.5 . . ?
P2Z O6Z H6Z 109.5 . . ?
O1E P1E O2E 111.20(9) . . ?
O1E P1E O3E 110.38(9) . . ?
O2E P1E O3E 110.30(9) . . ?
O1E P1E P2E 109.51(7) . . ?
O2E P1E P2E 107.48(7) . . ?
O3E P1E P2E 107.86(6) . . ?
O4E P2E O5E 113.35(10) . . ?
O4E P2E O6E 109.19(10) . . ?
O5E P2E O6E 112.01(9) . . ?
O4E P2E P1E 111.10(7) . . ?
O5E P2E P1E 105.34(7) . . ?
O6E P2E P1E 105.54(7) . . ?
P1E O2E H2E 120.2 . . ?
P1E O3E H3E 117.8 . . ?
P2E O6E H6E 116.4 . . ?
O1F P1F O2F 112.95(12) . . ?
O1F P1F O3F 113.72(12) . . ?
O2F P1F O3F 107.08(12) . . ?
O1F P1F P1F 108.79(11) . 2_565 ?
O2F P1F P1F 108.18(9) . 2_565 ?
O3F P1F P1F 105.75(7) . 2_565 ?
P1F O2F H2FE 124.5(14) . . ?
P1F O3F H3F 109.5 . . ?
O1Q P1Q O2Q 113.0(3) . . ?
O1Q P1Q O3Q 113.7(3) . . ?
O2Q P1Q O3Q 107.2(3) . . ?
O1Q P1Q P1Q 110.1(12) . 2_565 ?
O2Q P1Q P1Q 106.8(11) . 2_565 ?
O3Q P1Q P1Q 105.5(10) . 2_565 ?
P1Q O2Q H2QE 121(2) . . ?
P1Q O3Q H3Q 109.5 . . ?
C13A N1A C1A 111.04(15) . . ?
C13A N1A C5A 111.07(15) . . ?
C1A N1A C5A 106.58(14) . . ?
C13A N1A C9A 106.90(14) . . ?
C1A N1A C9A 110.60(15) . . ?
C5A N1A C9A 110.71(15) . . ?
C2A C1A N1A 115.47(15) . . ?
C2A C1A H1A1 108.4 . . ?
N1A C1A H1A1 108.4 . . ?
C2A C1A H1A2 108.4 . . ?
N1A C1A H1A2 108.4 . . ?
H1A1 C1A H1A2 107.5 . . ?
C1A C2A C3A 111.14(16) . . ?
C1A C2A H2A1 109.4 . . ?
C3A C2A H2A1 109.4 . . ?
C1A C2A H2A2 109.4 . . ?
C3A C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108.0 . . ?
C4A C3A C2A 113.38(19) . . ?
C4A C3A H3A1 108.9 . . ?
C2A C3A H3A1 108.9 . . ?
C4A C3A H3A2 108.9 . . ?
C2A C3A H3A2 108.9 . . ?
H3A1 C3A H3A2 107.7 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C6A C5A N1A 114.95(15) . . ?
C6A C5A H5A1 108.5 . . ?
N1A C5A H5A1 108.5 . . ?
C6A C5A H5A2 108.5 . . ?
N1A C5A H5A2 108.5 . . ?
H5A1 C5A H5A2 107.5 . . ?
C5A C6A C7A 110.82(17) . . ?
C5A C6A H6A1 109.5 . . ?
C7A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
C7A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
C6A C7A C8A 111.70(18) . . ?
C6A C7A H7A1 109.3 . . ?
C8A C7A H7A1 109.3 . . ?
C6A C7A H7A2 109.3 . . ?
C8A C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 107.9 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C10A C9A N1A 115.89(15) . . ?
C10A C9A H9A1 108.3 . . ?
N1A C9A H9A1 108.3 . . ?
C10A C9A H9A2 108.3 . . ?
N1A C9A H9A2 108.3 . . ?
H9A1 C9A H9A2 107.4 . . ?
C9A C10A C11A 110.06(16) . . ?
C9A C10A H10A 109.6 . . ?
C11A C10A H10A 109.6 . . ?
C9A C10A H10B 109.6 . . ?
C11A C10A H10B 109.6 . . ?
H10A C10A H10B 108.2 . . ?
C12A C11A C10A 112.23(18) . . ?
C12A C11A H11A 109.2 . . ?
C10A C11A H11A 109.2 . . ?
C12A C11A H11B 109.2 . . ?
C10A C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1A C13A C14A 115.37(16) . . ?
N1A C13A H13A 108.4 . . ?
C14A C13A H13A 108.4 . . ?
N1A C13A H13B 108.4 . . ?
C14A C13A H13B 108.4 . . ?
H13A C13A H13B 107.5 . . ?
C15A C14A C13A 111.61(17) . . ?
C15A C14A H14A 109.3 . . ?
C13A C14A H14A 109.3 . . ?
C15A C14A H14B 109.3 . . ?
C13A C14A H14B 109.3 . . ?
H14A C14A H14B 108.0 . . ?
C16A C15A C14A 113.4(2) . . ?
C16A C15A H15A 108.9 . . ?
C14A C15A H15A 108.9 . . ?
C16A C15A H15B 108.9 . . ?
C14A C15A H15B 108.9 . . ?
H15A C15A H15B 107.7 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C9B N1B C1B 110.55(16) . . ?
C9B N1B C5B 111.10(16) . . ?
C1B N1B C5B 107.53(15) . . ?
C9B N1B C13B 108.40(15) . . ?
C1B N1B C13B 110.22(16) . . ?
C5B N1B C13B 109.03(16) . . ?
N1B C1B C2B 113.94(16) . . ?
N1B C1B H1B1 108.8 . . ?
C2B C1B H1B1 108.8 . . ?
N1B C1B H1B2 108.8 . . ?
C2B C1B H1B2 108.8 . . ?
H1B1 C1B H1B2 107.7 . . ?
C3B C2B C1B 110.58(17) . . ?
C3B C2B H2B1 109.5 . . ?
C1B C2B H2B1 109.5 . . ?
C3B C2B H2B2 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 108.1 . . ?
C2B C3B C4B 111.65(19) . . ?
C2B C3B H3B1 109.3 . . ?
C4B C3B H3B1 109.3 . . ?
C2B C3B H3B2 109.3 . . ?
C4B C3B H3B2 109.3 . . ?
H3B1 C3B H3B2 108.0 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C6B C5B N1B 116.02(18) . . ?
C6B C5B H5B1 108.3 . . ?
N1B C5B H5B1 108.3 . . ?
C6B C5B H5B2 108.3 . . ?
N1B C5B H5B2 108.3 . . ?
H5B1 C5B H5B2 107.4 . . ?
C5B C6B C7B 110.3(2) . . ?
C5B C6B H6B1 109.6 . . ?
C7B C6B H6B1 109.6 . . ?
C5B C6B H6B2 109.6 . . ?
C7B C6B H6B2 109.6 . . ?
H6B1 C6B H6B2 108.1 . . ?
C8B C7B C6B 115.0(3) . . ?
C8B C7B H7B1 108.5 . . ?
C6B C7B H7B1 108.5 . . ?
C8B C7B H7B2 108.5 . . ?
C6B C7B H7B2 108.5 . . ?
H7B1 C7B H7B2 107.5 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N1B C9B C10B 115.05(16) . . ?
N1B C9B H9B1 108.5 . . ?
C10B C9B H9B1 108.5 . . ?
N1B C9B H9B2 108.5 . . ?
C10B C9B H9B2 108.5 . . ?
H9B1 C9B H9B2 107.5 . . ?
C11B C10B C9B 109.91(17) . . ?
C11B C10B H10C 109.7 . . ?
C9B C10B H10C 109.7 . . ?
C11B C10B H10D 109.7 . . ?
C9B C10B H10D 109.7 . . ?
H10C C10B H10D 108.2 . . ?
C10B C11B C12B 112.67(18) . . ?
C10B C11B H11C 109.1 . . ?
C12B C11B H11C 109.1 . . ?
C10B C11B H11D 109.1 . . ?
C12B C11B H11D 109.1 . . ?
H11C C11B H11D 107.8 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B N1B 115.30(17) . . ?
C14B C13B H13C 108.4 . . ?
N1B C13B H13C 108.4 . . ?
C14B C13B H13D 108.4 . . ?
N1B C13B H13D 108.4 . . ?
H13C C13B H13D 107.5 . . ?
C13B C14B C15B 109.79(17) . . ?
C13B C14B H14C 109.7 . . ?
C15B C14B H14C 109.7 . . ?
C13B C14B H14D 109.7 . . ?
C15B C14B H14D 109.7 . . ?
H14C C14B H14D 108.2 . . ?
C16B C15B C14B 112.76(18) . . ?
C16B C15B H15C 109.0 . . ?
C14B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13C N1C C9C 106.91(15) . . ?
C13C N1C C1C 110.73(16) . . ?
C9C N1C C1C 111.33(16) . . ?
C13C N1C C5C 111.12(15) . . ?
C9C N1C C5C 110.94(16) . . ?
C1C N1C C5C 105.87(14) . . ?
N1C C1C C2X 115.59(16) . . ?
N1C C1C C2C 115.59(16) . . ?
N1C C1C H1C1 108.4 . . ?
C2C C1C H1C1 108.4 . . ?
N1C C1C H1C2 108.4 . . ?
C2C C1C H1C2 108.4 . . ?
H1C1 C1C H1C2 107.4 . . ?
C1C C2C C3C 109.3(2) . . ?
C1C C2C H2C1 109.8 . . ?
C3C C2C H2C1 109.8 . . ?
C1C C2C H2C2 109.8 . . ?
C3C C2C H2C2 109.8 . . ?
H2C1 C2C H2C2 108.3 . . ?
C4C C3C C2C 111.4(3) . . ?
C4C C3C H3C1 109.3 . . ?
C2C C3C H3C1 109.3 . . ?
C4C C3C H3C2 109.3 . . ?
C2C C3C H3C2 109.3 . . ?
H3C1 C3C H3C2 108.0 . . ?
C3C C4C H4C1 109.5 . . ?
C3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C3C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
C1C C2X C3X 107.3(3) . . ?
C1C C2X H2X1 110.3 . . ?
C3X C2X H2X1 110.3 . . ?
C1C C2X H2X2 110.3 . . ?
C3X C2X H2X2 110.3 . . ?
H2X1 C2X H2X2 108.5 . . ?
C4X C3X C2X 111.4(3) . . ?
C4X C3X H3X1 109.4 . . ?
C2X C3X H3X1 109.4 . . ?
C4X C3X H3X2 109.4 . . ?
C2X C3X H3X2 109.4 . . ?
H3X1 C3X H3X2 108.0 . . ?
C3X C4X H4X1 109.5 . . ?
C3X C4X H4X2 109.5 . . ?
H4X1 C4X H4X2 109.5 . . ?
C3X C4X H4X3 109.5 . . ?
H4X1 C4X H4X3 109.5 . . ?
H4X2 C4X H4X3 109.5 . . ?
C6C C5C N1C 115.31(15) . . ?
C6C C5C H5C1 108.4 . . ?
N1C C5C H5C1 108.4 . . ?
C6C C5C H5C2 108.4 . . ?
N1C C5C H5C2 108.4 . . ?
H5C1 C5C H5C2 107.5 . . ?
C5C C6C C7C 110.00(16) . . ?
C5C C6C H6C1 109.7 . . ?
C7C C6C H6C1 109.7 . . ?
C5C C6C H6C2 109.7 . . ?
C7C C6C H6C2 109.7 . . ?
H6C1 C6C H6C2 108.2 . . ?
C8C C7C C6C 111.42(17) . . ?
C8C C7C H7C1 109.3 . . ?
C6C C7C H7C1 109.3 . . ?
C8C C7C H7C2 109.3 . . ?
C6C C7C H7C2 109.3 . . ?
H7C1 C7C H7C2 108.0 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C10C C9C N1C 115.97(17) . . ?
C10C C9C H9C1 108.3 . . ?
N1C C9C H9C1 108.3 . . ?
C10C C9C H9C2 108.3 . . ?
N1C C9C H9C2 108.3 . . ?
H9C1 C9C H9C2 107.4 . . ?
C9C C10C C11C 111.14(18) . . ?
C9C C10C H10E 109.4 . . ?
C11C C10C H10E 109.4 . . ?
C9C C10C H10F 109.4 . . ?
C11C C10C H10F 109.4 . . ?
H10E C10C H10F 108.0 . . ?
C12C C11C C10C 112.3(2) . . ?
C12C C11C H11E 109.1 . . ?
C10C C11C H11E 109.1 . . ?
C12C C11C H11F 109.1 . . ?
C10C C11C H11F 109.1 . . ?
H11E C11C H11F 107.9 . . ?
C11C C12C H12G 109.5 . . ?
C11C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C11C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
C14C C13C N1C 115.52(16) . . ?
C14C C13C H13E 108.4 . . ?
N1C C13C H13E 108.4 . . ?
C14C C13C H13F 108.4 . . ?
N1C C13C H13F 108.4 . . ?
H13E C13C H13F 107.5 . . ?
C13C C14C C15C 111.34(18) . . ?
C13C C14C H14E 109.4 . . ?
C15C C14C H14E 109.4 . . ?
C13C C14C H14F 109.4 . . ?
C15C C14C H14F 109.4 . . ?
H14E C14C H14F 108.0 . . ?
C16C C15C C14C 112.8(2) . . ?
C16C C15C H15E 109.0 . . ?
C14C C15C H15E 109.0 . . ?
C16C C15C H15F 109.0 . . ?
C14C C15C H15F 109.0 . . ?
H15E C15C H15F 107.8 . . ?
C15C C16C H16G 109.5 . . ?
C15C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C15C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C13D N1D C9D 105.80(15) . . ?
C13D N1D C1D 111.24(16) . . ?
C9D N1D C1D 111.38(16) . . ?
C13D N1D C5D 111.52(16) . . ?
C9D N1D C5D 111.18(16) . . ?
C1D N1D C5D 105.83(14) . . ?
N1D C1D C2D 116.38(16) . . ?
N1D C1D H1D1 108.2 . . ?
C2D C1D H1D1 108.2 . . ?
N1D C1D H1D2 108.2 . . ?
C2D C1D H1D2 108.2 . . ?
H1D1 C1D H1D2 107.3 . . ?
C1D C2D C3D 108.61(16) . . ?
C1D C2D H2D1 110.0 . . ?
C3D C2D H2D1 110.0 . . ?
C1D C2D H2D2 110.0 . . ?
C3D C2D H2D2 110.0 . . ?
H2D1 C2D H2D2 108.3 . . ?
C4D C3D C2D 112.67(18) . . ?
C4D C3D H3D1 109.1 . . ?
C2D C3D H3D1 109.1 . . ?
C4D C3D H3D2 109.1 . . ?
C2D C3D H3D2 109.1 . . ?
H3D1 C3D H3D2 107.8 . . ?
C3D C4D H4D1 109.5 . . ?
C3D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
C3D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
C6D C5D N1D 115.90(17) . . ?
C6D C5D H5D1 108.3 . . ?
N1D C5D H5D1 108.3 . . ?
C6D C5D H5D2 108.3 . . ?
N1D C5D H5D2 108.3 . . ?
H5D1 C5D H5D2 107.4 . . ?
C5D C6D C7D 110.70(18) . . ?
C5D C6D H6D1 109.5 . . ?
C7D C6D H6D1 109.5 . . ?
C5D C6D H6D2 109.5 . . ?
C7D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 108.1 . . ?
C6D C7D C8D 111.83(19) . . ?
C6D C7D H7D1 109.2 . . ?
C8D C7D H7D1 109.2 . . ?
C6D C7D H7D2 109.2 . . ?
C8D C7D H7D2 109.2 . . ?
H7D1 C7D H7D2 107.9 . . ?
C7D C8D H8D1 109.5 . . ?
C7D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C10D C9D N1D 116.70(17) . . ?
C10D C9D H9D1 108.1 . . ?
N1D C9D H9D1 108.1 . . ?
C10D C9D H9D2 108.1 . . ?
N1D C9D H9D2 108.1 . . ?
H9D1 C9D H9D2 107.3 . . ?
C9D C10D C11D 109.68(19) . . ?
C9D C10D H10G 109.7 . . ?
C11D C10D H10G 109.7 . . ?
C9D C10D H10H 109.7 . . ?
C11D C10D H10H 109.7 . . ?
H10G C10D H10H 108.2 . . ?
C12D C11D C10D 113.6(2) . . ?
C12D C11D H11G 108.9 . . ?
C10D C11D H11G 108.9 . . ?
C12D C11D H11H 108.9 . . ?
C10D C11D H11H 108.9 . . ?
H11G C11D H11H 107.7 . . ?
C11D C12D H12J 109.5 . . ?
C11D C12D H12K 109.5 . . ?
H12J C12D H12K 109.5 . . ?
C11D C12D H12L 109.5 . . ?
H12J C12D H12L 109.5 . . ?
H12K C12D H12L 109.5 . . ?
N1D C13D C14D 116.21(18) . . ?
N1D C13D H13G 108.2 . . ?
C14D C13D H13G 108.2 . . ?
N1D C13D H13H 108.2 . . ?
C14D C13D H13H 108.2 . . ?
H13G C13D H13H 107.4 . . ?
C13D C14D C15Y 108.7(2) . . ?
C13D C14D C15D 108.7(2) . . ?
C13D C14D H14G 109.9 . . ?
C15D C14D H14G 109.9 . . ?
C13D C14D H14H 109.9 . . ?
C15D C14D H14H 109.9 . . ?
H14G C14D H14H 108.3 . . ?
C16D C15D C14D 121.8(3) . . ?
C16D C15D H15G 106.9 . . ?
C14D C15D H15G 106.9 . . ?
C16D C15D H15H 106.9 . . ?
C14D C15D H15H 106.9 . . ?
H15G C15D H15H 106.7 . . ?
C15D C16D H16J 109.5 . . ?
C15D C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
C15D C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C16Y C15Y C14D 108.9(4) . . ?
C16Y C15Y H15Y 109.9 . . ?
C14D C15Y H15Y 109.9 . . ?
C16Y C15Y H15Z 109.9 . . ?
C14D C15Y H15Z 109.9 . . ?
H15Y C15Y H15Z 108.3 . . ?
C15Y C16Y H16Y 109.5 . . ?
C15Y C16Y H16Z 109.5 . . ?
H16Y C16Y H16Z 109.5 . . ?
C15Y C16Y H16Q 109.5 . . ?
H16Y C16Y H16Q 109.5 . . ?
H16Z C16Y H16Q 109.5 . . ?
H1W O1W H2W 110.3 . . ?
H3W O2W H4W 110.3 . . ?

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
O1A P1A P2A O4A -70.87(10) . . . . ?
O2A P1A P2A O4A 52.77(10) . . . . ?
O3A P1A P2A O4A 165.01(10) . . . . ?
O1A P1A P2A O5A 55.12(10) . . . . ?
O2A P1A P2A O5A 178.76(9) . . . . ?
O3A P1A P2A O5A -69.00(10) . . . . ?
O1A P1A P2A O6A 174.69(9) . . . . ?
O2A P1A P2A O6A -61.68(10) . . . . ?
O3A P1A P2A O6A 50.56(10) . . . . ?
O1B P1B P2B O4B 178.64(15) . . . . ?
O2B P1B P2B O4B 55.96(14) . . . . ?
O3B P1B P2B O4B -61.48(14) . . . . ?
O1B P1B P2B O5B -56.64(14) . . . . ?
O2B P1B P2B O5B -179.31(10) . . . . ?
O3B P1B P2B O5B 63.24(11) . . . . ?
O1B P1B P2B O6B 61.90(16) . . . . ?
O2B P1B P2B O6B -60.78(14) . . . . ?
O3B P1B P2B O6B -178.23(13) . . . . ?
O1X P1X P2X O4X 178.8(6) . . . . ?
O2X P1X P2X O4X 56.3(6) . . . . ?
O3X P1X P2X O4X -61.3(6) . . . . ?
O1X P1X P2X O5X -56.7(6) . . . . ?
O2X P1X P2X O5X -179.2(5) . . . . ?
O3X P1X P2X O5X 63.2(6) . . . . ?
O1X P1X P2X O6X 62.7(6) . . . . ?
O2X P1X P2X O6X -59.8(5) . . . . ?
O3X P1X P2X O6X -177.4(6) . . . . ?
O1D P1D P2D O4D 67.75(12) . . . . ?
O2D P1D P2D O4D -56.34(13) . . . . ?
O3D P1D P2D O4D -167.82(11) . . . . ?
O1D P1D P2D O5D -57.93(11) . . . . ?
O2D P1D P2D O5D 177.98(11) . . . . ?
O3D P1D P2D O5D 66.50(10) . . . . ?
O1D P1D P2D O6D -176.80(11) . . . . ?
O2D P1D P2D O6D 59.11(13) . . . . ?
O3D P1D P2D O6D -52.37(11) . . . . ?
O1Z P1Z P2Z O4Z 69.5(7) . . . . ?
O2Z P1Z P2Z O4Z -54.4(7) . . . . ?
O3Z P1Z P2Z O4Z -165.8(6) . . . . ?
O1Z P1Z P2Z O5Z -56.2(7) . . . . ?
O2Z P1Z P2Z O5Z 179.9(6) . . . . ?
O3Z P1Z P2Z O5Z 68.5(6) . . . . ?
O1Z P1Z P2Z O6Z -174.8(7) . . . . ?
O2Z P1Z P2Z O6Z 61.3(7) . . . . ?
O3Z P1Z P2Z O6Z -50.1(7) . . . . ?
O1E P1E P2E O4E 169.12(10) . . . . ?
O2E P1E P2E O4E -69.96(10) . . . . ?
O3E P1E P2E O4E 48.97(10) . . . . ?
O1E P1E P2E O5E -67.77(10) . . . . ?
O2E P1E P2E O5E 53.16(10) . . . . ?
O3E P1E P2E O5E 172.08(9) . . . . ?
O1E P1E P2E O6E 50.90(10) . . . . ?
O2E P1E P2E O6E 171.82(9) . . . . ?
O3E P1E P2E O6E -69.26(10) . . . . ?
C13A N1A C1A C2A 60.5(2) . . . . ?
C5A N1A C1A C2A -178.37(17) . . . . ?
C9A N1A C1A C2A -58.0(2) . . . . ?
N1A C1A C2A C3A 177.66(17) . . . . ?
C1A C2A C3A C4A -68.8(2) . . . . ?
C13A N1A C5A C6A -58.9(2) . . . . ?
C1A N1A C5A C6A 179.99(17) . . . . ?
C9A N1A C5A C6A 59.7(2) . . . . ?
N1A C5A C6A C7A 179.77(18) . . . . ?
C5A C6A C7A C8A 178.60(19) . . . . ?
C13A N1A C9A C10A -176.65(17) . . . . ?
C1A N1A C9A C10A -55.7(2) . . . . ?
C5A N1A C9A C10A 62.3(2) . . . . ?
N1A C9A C10A C11A -168.56(16) . . . . ?
C9A C10A C11A C12A -179.46(17) . . . . ?
C1A N1A C13A C14A 65.1(2) . . . . ?
C5A N1A C13A C14A -53.3(2) . . . . ?
C9A N1A C13A C14A -174.13(17) . . . . ?
N1A C13A C14A C15A -174.81(18) . . . . ?
C13A C14A C15A C16A -175.6(2) . . . . ?
C9B N1B C1B C2B -58.4(2) . . . . ?
C5B N1B C1B C2B -179.80(17) . . . . ?
C13B N1B C1B C2B 61.5(2) . . . . ?
N1B C1B C2B C3B -162.49(18) . . . . ?
C1B C2B C3B C4B 177.0(2) . . . . ?
C9B N1B C5B C6B 49.9(2) . . . . ?
C1B N1B C5B C6B 171.0(2) . . . . ?
C13B N1B C5B C6B -69.5(2) . . . . ?
N1B C5B C6B C7B 171.2(2) . . . . ?
C5B C6B C7B C8B 69.3(3) . . . . ?
C1B N1B C9B C10B -56.7(2) . . . . ?
C5B N1B C9B C10B 62.6(2) . . . . ?
C13B N1B C9B C10B -177.62(17) . . . . ?
N1B C9B C10B C11B -179.84(18) . . . . ?
C9B C10B C11B C12B -173.12(18) . . . . ?
C9B N1B C13B C14B 161.71(18) . . . . ?
C1B N1B C13B C14B 40.6(2) . . . . ?
C5B N1B C13B C14B -77.2(2) . . . . ?
N1B C13B C14B C15B 166.53(17) . . . . ?
C13B C14B C15B C16B 167.69(18) . . . . ?
C13C N1C C1C C2X 58.9(3) . . . . ?
C9C N1C C1C C2X -59.9(3) . . . . ?
C5C N1C C1C C2X 179.5(2) . . . . ?
C13C N1C C1C C2C 58.9(3) . . . . ?
C9C N1C C1C C2C -59.9(3) . . . . ?
C5C N1C C1C C2C 179.5(2) . . . . ?
N1C C1C C2C C3C -171.1(3) . . . . ?
C1C C2C C3C C4C -179.5(3) . . . . ?
N1C C1C C2X C3X 159.8(6) . . . . ?
C1C C2X C3X C4X 179.4(6) . . . . ?
C13C N1C C5C C6C -53.0(2) . . . . ?
C9C N1C C5C C6C 65.8(2) . . . . ?
C1C N1C C5C C6C -173.34(18) . . . . ?
N1C C5C C6C C7C -175.15(17) . . . . ?
C5C C6C C7C C8C -172.8(2) . . . . ?
C13C N1C C9C C10C 179.94(18) . . . . ?
C1C N1C C9C C10C -59.0(2) . . . . ?
C5C N1C C9C C10C 58.6(2) . . . . ?
N1C C9C C10C C11C 171.09(18) . . . . ?
C9C C10C C11C C12C 176.7(2) . . . . ?
C9C N1C C13C C14C 175.83(17) . . . . ?
C1C N1C C13C C14C 54.4(2) . . . . ?
C5C N1C C13C C14C -63.0(2) . . . . ?
N1C C13C C14C C15C 176.69(19) . . . . ?
C13C C14C C15C C16C 174.5(2) . . . . ?
C13D N1D C1D C2D 58.2(2) . . . . ?
C9D N1D C1D C2D -59.6(2) . . . . ?
C5D N1D C1D C2D 179.50(18) . . . . ?
N1D C1D C2D C3D -179.79(17) . . . . ?
C1D C2D C3D C4D -178.29(19) . . . . ?
C13D N1D C5D C6D -58.0(2) . . . . ?
C9D N1D C5D C6D 59.9(2) . . . . ?
C1D N1D C5D C6D -179.06(18) . . . . ?
N1D C5D C6D C7D -177.17(18) . . . . ?
C5D C6D C7D C8D -176.4(2) . . . . ?
C13D N1D C9D C10D -177.24(18) . . . . ?
C1D N1D C9D C10D -56.2(2) . . . . ?
C5D N1D C9D C10D 61.5(2) . . . . ?
N1D C9D C10D C11D -165.7(2) . . . . ?
C9D C10D C11D C12D -175.5(2) . . . . ?
C9D N1D C13D C14D -178.87(18) . . . . ?
C1D N1D C13D C14D 60.0(2) . . . . ?
C5D N1D C13D C14D -57.9(2) . . . . ?
N1D C13D C14D C15Y -173.5(2) . . . . ?
N1D C13D C14D C15D -173.5(2) . . . . ?
C13D C14D C15D C16D 178.3(4) . . . . ?
C13D C14D C15Y C16Y -87.5(4) . . . . ?
O1C P1C P1C O1C 180.000(0) . . 2_666 2_666 ?
O2C P1C P1C O1C 57.37(15) . . 2_666 2_666 ?
O3C P1C P1C O1C -59.4(2) . . 2_666 2_666 ?
O1C P1C P1C O2C -57.37(15) . . 2_666 2_666 ?
O2C P1C P1C O2C 180.000(0) . . 2_666 2_666 ?
O3C P1C P1C O2C 63.22(17) . . 2_666 2_666 ?
O1C P1C P1C O3C 59.4(2) . . 2_666 2_666 ?
O2C P1C P1C O3C -63.22(17) . . 2_666 2_666 ?
O3C P1C P1C O3C 180.000(1) . . 2_666 2_666 ?
O1F P1F P1F O1F 180.0 . . 2_565 2_565 ?
O2F P1F P1F O1F -56.96(15) . . 2_565 2_565 ?
O3F P1F P1F O1F 57.48(13) . . 2_565 2_565 ?
O1F P1F P1F O2F 56.96(15) . . 2_565 2_565 ?
O2F P1F P1F O2F 180.000(0) . . 2_565 2_565 ?
O3F P1F P1F O2F -65.56(13) . . 2_565 2_565 ?
O1F P1F P1F O3F -57.48(13) . . 2_565 2_565 ?
O2F P1F P1F O3F 65.56(13) . . 2_565 2_565 ?
O3F P1F P1F O3F 180.0 . . 2_565 2_565 ?

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

O2A H2A O4B 0.84 1.59 2.428(3) 171.9 .
O2A H2A O1X 0.84 1.86 2.696(10) 178.2 .
O3A H3A O5A 0.84 1.70 2.521(2) 166.9 2_657
O6A H6A O1W 0.84 1.75 2.580(2) 171.0 .
O2B H2B O4A 0.84 1.68 2.469(2) 154.6 .
O3B H3B O1A 0.84 1.73 2.535(3) 161.0 .
O6B H6B O1C 0.84 1.68 2.511(4) 167.1 .
O2X H2X O4A 0.84 1.76 2.480(9) 143.0 .
O3X H3X O1Y 0.84 1.87 2.502(14) 131.0 .
O6X H6X O1A 0.84 2.22 2.861(8) 133.0 .
O2C H2C O1B 0.84 1.73 2.545(3) 161.6 .
O3C H3C O5B 0.84 1.70 2.432(3) 144.8 2_666
O3Y H3Y O5X 0.84 1.82 2.572(15) 148.4 2_666
O2D H2D O4E 0.84 1.59 2.399(3) 160.4 .
O3D H3D O5D 0.84 1.71 2.494(2) 155.3 2_556
O6D H6D O2W 0.84 1.77 2.601(3) 170.2 .
O2Z H2Z O4E 0.84 2.01 2.754(13) 147.2 .
O6Z H6Z O2W 0.84 2.16 2.992(16) 169.1 .
O2E H2E O4D 0.84 1.64 2.461(2) 167.1 .
O2E H2E O4Z 0.84 1.56 2.345(13) 154.1 .
O3E H3E O1D 0.84 1.71 2.545(2) 171.8 .
O3E H3E O1Z 0.84 1.94 2.775(11) 171.5 .
O6E H6E O1F 0.84 1.67 2.512(3) 177.6 .
O6E H6E O1Q 0.84 1.67 2.494(16) 168.2 .
O2F H2FE O5E 1.07(3) 1.37(3) 2.420(2) 164(2) 2_565
O3F H3F O1E 0.84 1.74 2.542(2) 160.1 .
O2Q H2QE O5E 1.23(3) 1.37(3) 2.53(2) 153(2) 2_565
O3Q H3Q O1E 0.84 1.61 2.394(16) 154.6 2_565
O1W H1W O5A 0.84 1.99 2.775(2) 155.5 2_657
O1W H2W O1A 0.84 2.03 2.781(2) 149.0 2_657
O2W H3W O5D 0.84 1.94 2.761(2) 164.0 2_556
O2W H3W O3Z 0.84 2.18 2.827(12) 133.4 .
O2W H3W O5Z 0.84 2.58 3.387(12) 162.6 2_556
O2W H4W O1D 0.84 2.12 2.837(3) 143.6 2_556
O2W H4W O1Z 0.84 1.86 2.501(14) 131.6 2_556
C1A H1A2 O2B 0.99 2.51 3.377(3) 146.3 .
C2A H2A1 O5E 0.99 2.51 3.454(3) 159.3 1_556
C2A H2A2 O3Q 0.99 2.48 3.394(19) 153.5 1_556
C5A H5A1 O2B 0.99 2.56 3.425(3) 146.1 .
C9A H9A1 O5E 0.99 2.39 3.271(3) 148.1 1_556
C13A H13A O3F 0.99 2.55 3.509(3) 162.0 2_566
C1B H1B2 O2C 0.99 2.34 3.284(3) 159.4 .
C5B H5B1 O6B 0.99 2.50 3.392(3) 148.9 2_666
C5B H5B1 O3X 0.99 2.37 3.212(6) 142.2 2_666
C5B H5B2 O1C 0.99 2.57 3.210(3) 122.2 2_666
C8B H8B3 O1C 0.98 2.57 3.526(5) 164.1 2_666
C9B H9B1 O1D 0.99 2.50 3.385(3) 148.2 .
C10B H10C O3W 0.99 2.58 3.434(15) 144.0 2_666
C15B H15C O1F 0.99 2.60 3.322(3) 130.1 .
C1C H1C1 O3W 0.99 2.47 3.204(15) 130.8 2_666
C1C H1C2 O3B 0.99 2.43 3.256(3) 140.4 .
C5C H5C1 O5B 0.99 2.36 3.267(3) 151.1 .
C9C H9C2 O2D 0.99 2.54 3.368(3) 140.5 2_656
C9C H9C2 O2Z 0.99 2.40 3.275(12) 147.0 2_656
C11C H11F O2D 0.99 2.42 3.328(3) 152.6 2_656
C1D H1D2 O2F 0.99 2.41 3.231(3) 140.2 2_666
C1D H1D2 O2Q 0.99 2.22 3.02(2) 137.3 2_666
C5D H5D1 O2E 0.99 2.54 3.511(3) 166.8 1_656
C5D H5D2 O3Q 0.99 2.58 3.34(2) 133.9 2_666
C9D H9D1 O6A 0.99 2.37 3.320(3) 161.2 .

_refine_diff_density_max         0.885
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_2_hyptet14
_database_code_depnum_ccdc_archive 'CCDC 1841330'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
############################################################################### 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[2(C8 H20 N), (H2 O6 P2)],(H4 O6 P2)'
_chemical_formula_sum            'C16 H46 N2 O12 P4'
_chemical_formula_weight         582.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   8.898(2)
_cell_length_b                   8.964(2)
_cell_length_c                   9.226(3)
_cell_angle_alpha                78.96(2)
_cell_angle_beta                 66.16(3)
_cell_angle_gamma                79.15(2)
_cell_volume                     655.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5590
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      36.71

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.348
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Kuma KM4-CCD, Sapphire2, large Be window'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            10114
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.148
_diffrn_reflns_theta_max         36.798
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.733
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4817
_reflns_number_gt                4197
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+0.3575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4817
_refine_ls_number_parameters     167
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
P1A P 0.37726(5) 0.04952(4) 0.57414(5) 0.00983(9) Uani 1 1 d . . . . .
O1A O 0.26504(14) -0.07244(11) 0.64489(14) 0.0132(2) Uani 1 1 d . . . . .
O2A O 0.31452(14) 0.17828(12) 0.46692(14) 0.0146(2) Uani 1 1 d DG . . . .
H2A H 0.3702 0.2523 0.4244 0.022 Uiso 1 1 d DG U . . .
O3A O 0.40490(15) 0.11672(12) 0.70317(14) 0.0150(2) Uani 1 1 d DG . . . .
H3A H 0.3887 0.2123 0.7015 0.022 Uiso 1 1 d DG U . . .
P1B P 0.42479(5) 0.53118(4) 0.61964(5) 0.01063(10) Uani 1 1 d . . . . .
O1B O 0.35032(15) 0.39277(12) 0.72588(14) 0.0171(2) Uani 1 1 d . . . . .
O2B O 0.53064(14) 0.60066(12) 0.67678(14) 0.0142(2) Uani 1 1 d . . . . .
O3B O 0.28238(14) 0.65333(12) 0.59613(15) 0.0155(2) Uani 1 1 d DG . . . .
H3B H 0.2862 0.7430 0.6078 0.023 Uiso 1 1 d DG U . . .
N1 N 0.17995(16) 0.73006(14) 0.13846(16) 0.0125(2) Uani 1 1 d . . . . .
C1 C 0.2287(2) 0.55842(16) 0.1325(2) 0.0160(3) Uani 1 1 d . . . . .
H11 H 0.2370 0.5355 0.0286 0.019 Uiso 1 1 calc R U . . .
H12 H 0.3401 0.5309 0.1367 0.019 Uiso 1 1 calc R U . . .
C2 C 0.1120(2) 0.45767(19) 0.2644(2) 0.0217(3) Uani 1 1 d . . . . .
H21 H 0.1497 0.3502 0.2471 0.033 Uiso 1 1 calc R U . . .
H22 H 0.0003 0.4854 0.2638 0.033 Uiso 1 1 calc R U . . .
H23 H 0.1103 0.4721 0.3677 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3020(2) 0.81305(17) -0.00852(19) 0.0158(3) Uani 1 1 d . . . . .
H31 H 0.2592 0.9233 -0.0160 0.019 Uiso 1 1 calc R U . . .
H32 H 0.3073 0.7742 -0.1042 0.019 Uiso 1 1 calc R U . . .
C4 C 0.4769(2) 0.79676(19) -0.0122(2) 0.0188(3) Uani 1 1 d . . . . .
H41 H 0.5499 0.8430 -0.1163 0.028 Uiso 1 1 calc R U . . .
H42 H 0.5173 0.6880 0.0050 0.028 Uiso 1 1 calc R U . . .
H43 H 0.4761 0.8489 0.0723 0.028 Uiso 1 1 calc R U . . .
C5 C 0.00675(19) 0.77839(17) 0.1388(2) 0.0155(3) Uani 1 1 d . . . . .
H51 H -0.0726 0.7264 0.2369 0.019 Uiso 1 1 calc R U . . .
H52 H -0.0209 0.8900 0.1440 0.019 Uiso 1 1 calc R U . . .
C6 C -0.0173(2) 0.74365(18) -0.0045(2) 0.0173(3) Uani 1 1 d . . . . .
H61 H 0.0551 0.8001 -0.1021 0.026 Uiso 1 1 calc R U . . .
H62 H -0.1330 0.7749 0.0077 0.026 Uiso 1 1 calc R U . . .
H63 H 0.0105 0.6335 -0.0118 0.026 Uiso 1 1 calc R U . . .
C7 C 0.1828(2) 0.76766(18) 0.2912(2) 0.0177(3) Uani 1 1 d . . . . .
H71 H 0.0965 0.7165 0.3836 0.021 Uiso 1 1 calc R U . . .
H72 H 0.2913 0.7242 0.2972 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1545(2) 0.93739(19) 0.3060(2) 0.0196(3) Uani 1 1 d . . . . .
H81 H 0.2377 0.9899 0.2140 0.029 Uiso 1 1 calc R U . . .
H82 H 0.1640 0.9516 0.4046 0.029 Uiso 1 1 calc R U . . .
H83 H 0.0437 0.9802 0.3091 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A O1A 1.4931(12) . yes
P1A O2A 1.5456(12) . yes
P1A O3A 1.5516(11) . yes
P1A P1A 2.1795(11) 2_656 yes
O2A H2A 0.8403 . ?
O3A H3A 0.8400 . ?
P1B O1B 1.5026(13) . yes
P1B O2B 1.5169(11) . yes
P1B O3B 1.5685(12) . yes
P1B P1B 2.1863(12) 2_666 yes
O3B H3B 0.8402 . ?
N1 C3 1.516(2) . ?
N1 C5 1.5191(19) . ?
N1 C7 1.5207(19) . ?
N1 C1 1.5233(19) . ?
C1 C2 1.512(2) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C2 H21 0.9800 . ?
C2 H22 0.9800 . ?
C2 H23 0.9800 . ?
C3 C4 1.523(2) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
C4 H41 0.9800 . ?
C4 H42 0.9800 . ?
C4 H43 0.9800 . ?
C5 C6 1.518(2) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 H61 0.9800 . ?
C6 H62 0.9800 . ?
C6 H63 0.9800 . ?
C7 C8 1.518(2) . ?
C7 H71 0.9900 . ?
C7 H72 0.9900 . ?
C8 H81 0.9800 . ?
C8 H82 0.9800 . ?
C8 H83 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A P1A O2A 111.58(6) . . yes
O1A P1A O3A 112.34(7) . . yes
O2A P1A O3A 110.69(6) . . yes
O1A P1A P1A 109.42(5) . 2_656 yes
O2A P1A P1A 107.66(6) . 2_656 yes
O3A P1A P1A 104.82(6) . 2_656 yes
P1A O2A H2A 117.2 . . ?
P1A O3A H3A 117.8 . . ?
O1B P1B O2B 114.75(7) . . yes
O1B P1B O3B 108.78(7) . . yes
O2B P1B O3B 110.89(6) . . yes
O1B P1B P1B 108.80(6) . 2_666 yes
O2B P1B P1B 108.80(6) . 2_666 yes
O3B P1B P1B 104.29(6) . 2_666 yes
P1B O3B H3B 115.1 . . ?
C3 N1 C5 108.98(12) . . ?
C3 N1 C7 111.43(12) . . ?
C5 N1 C7 108.78(12) . . ?
C3 N1 C1 108.24(12) . . ?
C5 N1 C1 110.88(12) . . ?
C7 N1 C1 108.54(11) . . ?
C2 C1 N1 115.37(14) . . ?
C2 C1 H11 108.4 . . ?
N1 C1 H11 108.4 . . ?
C2 C1 H12 108.4 . . ?
N1 C1 H12 108.4 . . ?
H11 C1 H12 107.5 . . ?
C1 C2 H21 109.5 . . ?
C1 C2 H22 109.5 . . ?
H21 C2 H22 109.5 . . ?
C1 C2 H23 109.5 . . ?
H21 C2 H23 109.5 . . ?
H22 C2 H23 109.5 . . ?
N1 C3 C4 115.13(13) . . ?
N1 C3 H31 108.5 . . ?
C4 C3 H31 108.5 . . ?
N1 C3 H32 108.5 . . ?
C4 C3 H32 108.5 . . ?
H31 C3 H32 107.5 . . ?
C3 C4 H41 109.5 . . ?
C3 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
C3 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
C6 C5 N1 115.06(12) . . ?
C6 C5 H51 108.5 . . ?
N1 C5 H51 108.5 . . ?
C6 C5 H52 108.5 . . ?
N1 C5 H52 108.5 . . ?
H51 C5 H52 107.5 . . ?
C5 C6 H61 109.5 . . ?
C5 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
C5 C6 H63 109.5 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?
C8 C7 N1 114.81(13) . . ?
C8 C7 H71 108.6 . . ?
N1 C7 H71 108.6 . . ?
C8 C7 H72 108.6 . . ?
N1 C7 H72 108.6 . . ?
H71 C7 H72 107.5 . . ?
C7 C8 H81 109.5 . . ?
C7 C8 H82 109.5 . . ?
H81 C8 H82 109.5 . . ?
C7 C8 H83 109.5 . . ?
H81 C8 H83 109.5 . . ?
H82 C8 H83 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 -175.53(12) . . . . ?
C5 N1 C1 C2 -56.05(17) . . . . ?
C7 N1 C1 C2 63.39(17) . . . . ?
C5 N1 C3 C4 170.45(12) . . . . ?
C7 N1 C3 C4 50.40(16) . . . . ?
C1 N1 C3 C4 -68.88(15) . . . . ?
C3 N1 C5 C6 60.12(16) . . . . ?
C7 N1 C5 C6 -178.22(13) . . . . ?
C1 N1 C5 C6 -58.93(17) . . . . ?
C3 N1 C7 C8 54.70(17) . . . . ?
C5 N1 C7 C8 -65.46(18) . . . . ?
C1 N1 C7 C8 173.80(14) . . . . ?
O1A P1A P1A O1A 180.000(0) . . 2_656 2_656 yes
O2A P1A P1A O1A 58.56(7) . . 2_656 2_656 yes
O3A P1A P1A O1A -59.33(7) . . 2_656 2_656 yes
O1A P1A P1A O2A -58.56(7) . . 2_656 2_656 yes
O2A P1A P1A O2A 180.000(0) . . 2_656 2_656 yes
O3A P1A P1A O2A 62.11(7) . . 2_656 2_656 yes
O1A P1A P1A O3A 59.33(7) . . 2_656 2_656 yes
O2A P1A P1A O3A -62.11(7) . . 2_656 2_656 yes
O3A P1A P1A O3A 180.000(0) . . 2_656 2_656 yes
O1B P1B P1B O1B 180.000(0) . . 2_666 2_666 yes
O2B P1B P1B O1B -54.34(8) . . 2_666 2_666 yes
O3B P1B P1B O1B 64.04(8) . . 2_666 2_666 yes
O1B P1B P1B O2B 54.34(8) . . 2_666 2_666 yes
O2B P1B P1B O2B 180.000(0) . . 2_666 2_666 yes
O3B P1B P1B O2B -61.62(7) . . 2_666 2_666 yes
O1B P1B P1B O3B -64.04(8) . . 2_666 2_666 yes
O2B P1B P1B O3B 61.62(7) . . 2_666 2_666 yes
O3B P1B P1B O3B 180.0 . . 2_666 2_666 yes

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
O2A H2A O2B 0.84 1.64 2.4754(18) 172.6 2_666
O3A H3A O1B 0.84 1.63 2.4631(15) 171.8 .
O3B H3B O1A 0.84 1.71 2.5483(15) 172.1 1_565
C1 H12 O2B 0.99 2.45 3.263(2) 139.5 2_666
C3 H32 O1A 0.99 2.58 3.294(2) 128.6 1_564
C6 H61 O1A 0.98 2.55 3.527(3) 174.7 1_564
C8 H83 O1A 0.98 2.60 3.571(2) 172.3 2_566

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.653
_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_5_tbp2deh100a
_database_code_depnum_ccdc_archive 'CCDC 1841333'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
############################################################################### 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[(C16 H36 N), (H3 O6 P2)], 0.25(H4 O6 P2)'
_chemical_formula_sum            'C16 H40 N O7.50 P2.50'
_chemical_formula_weight         443.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   20.084(6)
_cell_length_b                   14.699(4)
_cell_length_c                   16.117(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.06(3)
_cell_angle_gamma                90
_cell_volume                     4524(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10855
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      29.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.265
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            27021
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.970
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             10423
_reflns_number_gt                8011
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+3.8284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10423
_refine_ls_number_parameters     535
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
P1A P 0.53647(3) 0.48327(4) 0.46405(3) 0.01699(16) Uani 0.963(2) 1 d D . P A 1
O1A O 0.49772(12) 0.46913(12) 0.36952(11) 0.0224(4) Uani 0.963(2) 1 d D U P A 1
O2A O 0.57544(8) 0.39658(10) 0.50612(9) 0.0233(3) Uani 0.963(2) 1 d D . P A 1
H2A H 0.6027 0.4090 0.5559 0.035 Uiso 0.963(2) 1 calc R U P A 1
O3A O 0.58680(9) 0.56562(16) 0.47536(19) 0.0245(4) Uani 0.963(2) 1 d D U P A 1
H3A H 0.6160 0.5645 0.5256 0.037 Uiso 0.963(2) 1 calc R U P A 1
P1X P 0.5140(8) 0.5450(9) 0.4540(8) 0.036(5) Uiso 0.037(2) 1 d D . P A 2
O1X O 0.497(3) 0.491(3) 0.372(2) 0.022(2) Uiso 0.037(2) 1 d D U P A 2
O2X O 0.466(2) 0.629(2) 0.443(3) 0.060(16) Uiso 0.037(2) 1 d D . P A 2
H2X H 0.4249 0.6144 0.4163 0.089 Uiso 0.037(2) 1 calc R U P A 2
O3X O 0.5926(10) 0.571(3) 0.485(5) 0.023(2) Uiso 0.037(2) 1 d D U P A 2
H3X H 0.6070 0.5744 0.5394 0.035 Uiso 0.037(2) 1 calc R U P A 2
P1B P 0.72572(3) 0.57502(3) 0.69570(3) 0.01583(11) Uani 1 1 d . . . . .
P2B P 0.67866(3) 0.45282(3) 0.73085(3) 0.01692(11) Uani 1 1 d . . . . .
O1B O 0.67407(7) 0.61749(9) 0.61812(9) 0.0212(3) Uani 1 1 d . . . . .
O2B O 0.79379(7) 0.54690(10) 0.67735(9) 0.0198(3) Uani 1 1 d DG . . . .
H2B H 0.8286 0.5270 0.7170 0.030 Uiso 1 1 d DG U . . .
O3B O 0.74241(7) 0.64163(9) 0.77471(8) 0.0192(3) Uani 1 1 d DG . . . .
H3B H 0.7770 0.6264 0.8171 0.029 Uiso 1 1 d DG U . . .
O4B O 0.66065(7) 0.38982(9) 0.65299(9) 0.0208(3) Uani 1 1 d . . . . .
O5B O 0.72803(7) 0.41235(9) 0.81321(9) 0.0212(3) Uani 1 1 d . . . . .
O6B O 0.61232(7) 0.48843(10) 0.75189(9) 0.0207(3) Uani 1 1 d DG . . . .
H6B H 0.5772 0.4985 0.7082 0.031 Uiso 1 1 d DG U . . .
P1C P 0.86507(3) 0.51573(4) 0.95406(3) 0.01896(11) Uani 1 1 d . . . . .
P2C P 0.90344(3) 0.42760(4) 0.86657(3) 0.02035(12) Uani 1 1 d . . . . .
O1C O 0.84519(7) 0.60527(9) 0.90932(9) 0.0229(3) Uani 1 1 d . . . . .
O2C O 0.91969(8) 0.51783(10) 1.04433(9) 0.0274(3) Uani 1 1 d DG . . . .
H2C H 0.9535 0.5534 1.0497 0.041 Uiso 0.5 1 d DG U P B -1
O3C O 0.80179(8) 0.46334(11) 0.97010(9) 0.0282(3) Uani 1 1 d DG . . . .
H3C H 0.7710 0.4517 0.9226 0.042 Uiso 1 1 d DG U . . .
O4C O 0.90001(8) 0.48285(11) 0.78682(9) 0.0270(3) Uani 1 1 d . . . . .
O5C O 0.97495(8) 0.38855(10) 0.91541(10) 0.0269(3) Uani 1 1 d DG . . . .
H5C H 1.0059 0.4291 0.9279 0.040 Uiso 0.5 1 d DG U P C -1
O6C O 0.85384(8) 0.34223(11) 0.84499(11) 0.0318(4) Uani 1 1 d DG . . . .
H6C H 0.8117 0.3583 0.8264 0.048 Uiso 1 1 d DG U . . .
N1A N 1.01346(8) 0.76021(11) 0.84003(10) 0.0164(3) Uani 1 1 d . . . . .
C1A C 1.03770(10) 0.66490(13) 0.82617(12) 0.0188(4) Uani 1 1 d . . . . .
H1AA H 1.0686 0.6416 0.8826 0.023 Uiso 1 1 calc R U . . .
H1AB H 0.9963 0.6245 0.8072 0.023 Uiso 1 1 calc R U . . .
C2A C 1.07683(11) 0.65978(13) 0.75924(13) 0.0221(4) Uani 1 1 d . . . . .
H2AA H 1.0462 0.6825 0.7023 0.027 Uiso 1 1 calc R U . . .
H2AB H 1.1187 0.6994 0.7780 0.027 Uiso 1 1 calc R U . . .
C3A C 1.09935(11) 0.56300(14) 0.74854(13) 0.0229(4) Uani 1 1 d . . . . .
H3AA H 1.0576 0.5234 0.7287 0.027 Uiso 1 1 calc R U . . .
H3AB H 1.1295 0.5398 0.8054 0.027 Uiso 1 1 calc R U . . .
C4A C 1.13945(12) 0.56010(15) 0.68210(14) 0.0274(5) Uani 1 1 d . . . . .
H4AA H 1.1091 0.5818 0.6255 0.041 Uiso 1 1 calc R U . . .
H4AB H 1.1540 0.4975 0.6762 0.041 Uiso 1 1 calc R U . . .
H4AC H 1.1809 0.5992 0.7020 0.041 Uiso 1 1 calc R U . . .
C5A C 0.98366(10) 0.75425(13) 0.91595(12) 0.0181(4) Uani 1 1 d . . . . .
H5AA H 0.9423 0.7137 0.8991 0.022 Uiso 1 1 calc R U . . .
H5AB H 1.0192 0.7261 0.9663 0.022 Uiso 1 1 calc R U . . .
C6A C 0.96222(11) 0.84519(14) 0.94431(13) 0.0229(4) Uani 1 1 d . . . . .
H6AA H 0.9274 0.8745 0.8940 0.028 Uiso 1 1 calc R U . . .
H6AB H 1.0037 0.8855 0.9635 0.028 Uiso 1 1 calc R U . . .
C7A C 0.93094(11) 0.83406(14) 1.01855(12) 0.0216(4) Uani 1 1 d . . . . .
H7AA H 0.9621 0.7955 1.0648 0.026 Uiso 1 1 calc R U . . .
H7AB H 0.8849 0.8033 0.9966 0.026 Uiso 1 1 calc R U . . .
C8A C 0.92179(12) 0.92665(15) 1.05651(13) 0.0269(5) Uani 1 1 d . . . . .
H8AA H 0.8976 0.9680 1.0091 0.040 Uiso 1 1 calc R U . . .
H8AB H 0.9679 0.9518 1.0882 0.040 Uiso 1 1 calc R U . . .
H8AC H 0.8941 0.9196 1.0966 0.040 Uiso 1 1 calc R U . . .
C9A C 1.07410(10) 0.82701(13) 0.86033(12) 0.0180(4) Uani 1 1 d . . . . .
H9AA H 1.0557 0.8888 0.8643 0.022 Uiso 1 1 calc R U . . .
H9AB H 1.0935 0.8270 0.8109 0.022 Uiso 1 1 calc R U . . .
C10A C 1.13360(10) 0.80811(14) 0.94412(12) 0.0207(4) Uani 1 1 d . . . . .
H10A H 1.1461 0.7428 0.9471 0.025 Uiso 1 1 calc R U . . .
H10B H 1.1183 0.8229 0.9953 0.025 Uiso 1 1 calc R U . . .
C11A C 1.19743(10) 0.86564(14) 0.94603(13) 0.0238(4) Uani 1 1 d . . . . .
H11A H 1.2165 0.8444 0.8997 0.029 Uiso 1 1 calc R U . . .
H11B H 1.1828 0.9298 0.9335 0.029 Uiso 1 1 calc R U . . .
C12A C 1.25460(11) 0.86044(17) 1.03386(14) 0.0307(5) Uani 1 1 d . . . . .
H12A H 1.2964 0.8926 1.0303 0.046 Uiso 1 1 calc R U . . .
H12B H 1.2663 0.7966 1.0490 0.046 Uiso 1 1 calc R U . . .
H12C H 1.2379 0.8888 1.0788 0.046 Uiso 1 1 calc R U . . .
C13A C 0.95843(10) 0.79512(13) 0.75766(12) 0.0183(4) Uani 1 1 d . . . . .
H13A H 0.9426 0.8559 0.7703 0.022 Uiso 1 1 calc R U . . .
H13B H 0.9809 0.8030 0.7115 0.022 Uiso 1 1 calc R U . . .
C14A C 0.89452(11) 0.73465(14) 0.72238(13) 0.0241(4) Uani 1 1 d . . . . .
H14A H 0.8735 0.7221 0.7693 0.029 Uiso 1 1 calc R U . . .
H14B H 0.9088 0.6759 0.7031 0.029 Uiso 1 1 calc R U . . .
C15A C 0.83977(11) 0.78065(15) 0.64507(13) 0.0246(4) Uani 1 1 d . . . . .
H15A H 0.8642 0.8125 0.6088 0.030 Uiso 1 1 calc R U . . .
H15B H 0.8096 0.7332 0.6085 0.030 Uiso 1 1 calc R U . . .
C16A C 0.79397(12) 0.84842(16) 0.67341(15) 0.0304(5) Uani 1 1 d . . . . .
H16A H 0.7626 0.8787 0.6219 0.046 Uiso 1 1 calc R U . . .
H16B H 0.8236 0.8939 0.7121 0.046 Uiso 1 1 calc R U . . .
H16C H 0.7661 0.8164 0.7046 0.046 Uiso 1 1 calc R U . . .
N1B N 0.52268(8) 0.82729(10) 0.65390(10) 0.0166(3) Uani 1 1 d . . . . .
C1B C 0.55881(10) 0.78417(13) 0.59290(12) 0.0180(4) Uani 1 1 d . . . . .
H1BA H 0.5977 0.7455 0.6282 0.022 Uiso 1 1 calc R U . . .
H1BB H 0.5248 0.7438 0.5516 0.022 Uiso 1 1 calc R U . . .
C2B C 0.58808(11) 0.85018(13) 0.54045(13) 0.0210(4) Uani 1 1 d . . . . .
H2BA H 0.6221 0.8915 0.5806 0.025 Uiso 1 1 calc R U . . .
H2BB H 0.5496 0.8875 0.5024 0.025 Uiso 1 1 calc R U . . .
C3B C 0.62430(11) 0.79777(13) 0.48441(13) 0.0207(4) Uani 1 1 d . . . . .
H3BA H 0.6628 0.7607 0.5228 0.025 Uiso 1 1 calc R U . . .
H3BB H 0.5902 0.7558 0.4452 0.025 Uiso 1 1 calc R U . . .
C4B C 0.65396(12) 0.86119(15) 0.42978(14) 0.0271(5) Uani 1 1 d . . . . .
H4BA H 0.6893 0.9010 0.4685 0.041 Uiso 1 1 calc R U . . .
H4BB H 0.6161 0.8982 0.3919 0.041 Uiso 1 1 calc R U . . .
H4BC H 0.6756 0.8251 0.3939 0.041 Uiso 1 1 calc R U . . .
C5B C 0.50042(10) 0.74894(13) 0.70125(12) 0.0185(4) Uani 1 1 d . . . . .
H5BA H 0.5422 0.7118 0.7307 0.022 Uiso 1 1 calc R U . . .
H5BB H 0.4673 0.7098 0.6576 0.022 Uiso 1 1 calc R U . . .
C6B C 0.46597(11) 0.77863(13) 0.76881(13) 0.0209(4) Uani 1 1 d . . . . .
H6BA H 0.4255 0.8184 0.7407 0.025 Uiso 1 1 calc R U . . .
H6BB H 0.4999 0.8141 0.8153 0.025 Uiso 1 1 calc R U . . .
C7B C 0.44123(11) 0.69611(14) 0.80921(13) 0.0224(4) Uani 1 1 d . . . . .
H7BA H 0.4803 0.6521 0.8290 0.027 Uiso 1 1 calc R U . . .
H7BB H 0.4287 0.7161 0.8611 0.027 Uiso 1 1 calc R U . . .
C8B C 0.37864(13) 0.64897(17) 0.74622(14) 0.0325(5) Uani 1 1 d . . . . .
H8BA H 0.3626 0.6000 0.7766 0.049 Uiso 1 1 calc R U . . .
H8BB H 0.3921 0.6234 0.6976 0.049 Uiso 1 1 calc R U . . .
H8BC H 0.3407 0.6931 0.7237 0.049 Uiso 1 1 calc R U . . .
C9B C 0.57184(10) 0.89145(13) 0.71849(12) 0.0177(4) Uani 1 1 d . . . . .
H9BA H 0.5450 0.9228 0.7523 0.021 Uiso 1 1 calc R U . . .
H9BB H 0.5882 0.9385 0.6853 0.021 Uiso 1 1 calc R U . . .
C10B C 0.63563(11) 0.84682(14) 0.78234(13) 0.0213(4) Uani 1 1 d . . . . .
H10C H 0.6590 0.8074 0.7501 0.026 Uiso 1 1 calc R U . . .
H10D H 0.6207 0.8082 0.8237 0.026 Uiso 1 1 calc R U . . .
C11B C 0.68689(11) 0.91881(14) 0.83278(13) 0.0233(4) Uani 1 1 d . . . . .
H11C H 0.7065 0.9519 0.7922 0.028 Uiso 1 1 calc R U . . .
H11D H 0.6616 0.9633 0.8581 0.028 Uiso 1 1 calc R U . . .
C12B C 0.74647(12) 0.87702(16) 0.90560(14) 0.0317(5) Uani 1 1 d . . . . .
H12D H 0.7275 0.8477 0.9480 0.048 Uiso 1 1 calc R U . . .
H12E H 0.7795 0.9248 0.9347 0.048 Uiso 1 1 calc R U . . .
H12F H 0.7708 0.8317 0.8810 0.048 Uiso 1 1 calc R U . . .
C13B C 0.45992(10) 0.88387(13) 0.60271(12) 0.0176(4) Uani 1 1 d . . . . .
H13C H 0.4763 0.9301 0.5687 0.021 Uiso 1 1 calc R U . . .
H13D H 0.4419 0.9168 0.6449 0.021 Uiso 1 1 calc R U . . .
C14B C 0.39941(11) 0.83160(13) 0.54020(13) 0.0211(4) Uani 1 1 d . . . . .
H14C H 0.3712 0.8021 0.5733 0.025 Uiso 1 1 calc R U . . .
H14D H 0.4180 0.7834 0.5105 0.025 Uiso 1 1 calc R U . . .
C15B C 0.35339(11) 0.89647(14) 0.47256(13) 0.0223(4) Uani 1 1 d . . . . .
H15C H 0.3815 0.9230 0.4378 0.027 Uiso 1 1 calc R U . . .
H15D H 0.3381 0.9469 0.5031 0.027 Uiso 1 1 calc R U . . .
C16B C 0.28883(11) 0.85030(16) 0.41093(14) 0.0279(5) Uani 1 1 d . . . . .
H16D H 0.2581 0.8298 0.4441 0.042 Uiso 1 1 calc R U . . .
H16E H 0.3034 0.7978 0.3832 0.042 Uiso 1 1 calc R U . . .
H16F H 0.2636 0.8936 0.3659 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A O1A 1.4950(17) . yes
P1A O2A 1.5385(15) . yes
P1A O3A 1.551(2) . yes
P1A P1A 2.1872(12) 3_666 yes
O2A H2A 0.8400 . ?
O3A H3A 0.8400 . ?
P1X O1X 1.495(3) . ?
P1X O2X 1.538(3) . ?
P1X O3X 1.551(3) . ?
P1X P1X 2.187(2) 3_666 ?
O2X H2X 0.8400 . ?
O3X H3X 0.8400 . ?
P1B O1B 1.4916(14) . yes
P1B O2B 1.5420(15) . yes
P1B O3B 1.5582(14) . yes
P1B P2B 2.1847(8) . yes
P2B O4B 1.5106(14) . yes
P2B O5B 1.5109(15) . yes
P2B O6B 1.5635(15) . yes
O2B H2B 0.8399 . ?
O3B H3B 0.8399 . ?
O6B H6B 0.8400 . ?
P1C O1C 1.4943(15) . yes
P1C O2C 1.5269(16) . yes
P1C O3C 1.5745(16) . yes
P1C P2C 2.2211(9) . yes
P2C O4C 1.5039(15) . yes
P2C O5C 1.5202(16) . yes
P2C O6C 1.5726(17) . yes
O2C H2C 0.8398 . ?
O3C H3C 0.8398 . ?
O5C H5C 0.8398 . ?
O6C H6C 0.8397 . ?
N1A C9A 1.519(2) . ?
N1A C5A 1.522(2) . ?
N1A C1A 1.522(2) . ?
N1A C13A 1.529(2) . ?
C1A C2A 1.521(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.519(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.527(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A C6A 1.518(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.523(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.526(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A C10A 1.526(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.528(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.523(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.519(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.539(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.519(3) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
N1B C9B 1.520(2) . ?
N1B C13B 1.522(2) . ?
N1B C5B 1.523(2) . ?
N1B C1B 1.529(2) . ?
C1B C2B 1.520(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.532(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.525(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B C6B 1.524(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.531(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.516(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B C10B 1.521(3) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.524(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.522(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.524(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.526(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.526(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A P1A O2A 111.53(9) . . yes
O1A P1A O3A 110.04(10) . . yes
O2A P1A O3A 111.76(11) . . yes
O1A P1A P1A 110.40(10) . 3_666 yes
O2A P1A P1A 106.59(7) . 3_666 yes
O3A P1A P1A 106.34(11) . 3_666 yes
P1A O2A H2A 109.5 . . ?
P1A O3A H3A 109.5 . . ?
O1X P1X O2X 111.5(3) . . ?
O1X P1X O3X 110.0(3) . . ?
O2X P1X O3X 111.8(3) . . ?
O1X P1X P1X 104(3) . 3_666 ?
O2X P1X P1X 106(2) . 3_666 ?
O3X P1X P1X 113(3) . 3_666 ?
P1X O2X H2X 109.5 . . ?
P1X O3X H3X 109.5 . . ?
O1B P1B O2B 112.28(8) . . yes
O1B P1B O3B 109.85(8) . . yes
O2B P1B O3B 110.26(8) . . yes
O1B P1B P2B 108.49(6) . . yes
O2B P1B P2B 108.05(6) . . yes
O3B P1B P2B 107.78(6) . . yes
O4B P2B O5B 114.29(8) . . yes
O4B P2B O6B 112.62(8) . . yes
O5B P2B O6B 108.21(8) . . yes
O4B P2B P1B 107.46(6) . . yes
O5B P2B P1B 109.43(6) . . yes
O6B P2B P1B 104.32(6) . . yes
P1B O2B H2B 121.8 . . ?
P1B O3B H3B 114.3 . . ?
P2B O6B H6B 115.3 . . ?
O1C P1C O2C 116.59(9) . . yes
O1C P1C O3C 113.67(9) . . yes
O2C P1C O3C 103.38(9) . . yes
O1C P1C P2C 107.50(6) . . yes
O2C P1C P2C 109.18(7) . . yes
O3C P1C P2C 105.99(7) . . yes
O4C P2C O5C 115.60(9) . . yes
O4C P2C O6C 112.57(9) . . yes
O5C P2C O6C 104.19(9) . . yes
O4C P2C P1C 107.14(7) . . yes
O5C P2C P1C 110.46(7) . . yes
O6C P2C P1C 106.57(7) . . yes
P1C O2C H2C 115.5 . . ?
P1C O3C H3C 110.7 . . ?
P2C O5C H5C 111.5 . . ?
P2C O6C H6C 110.7 . . ?
C9A N1A C5A 110.65(14) . . ?
C9A N1A C1A 110.79(14) . . ?
C5A N1A C1A 106.76(14) . . ?
C9A N1A C13A 106.59(14) . . ?
C5A N1A C13A 111.03(14) . . ?
C1A N1A C13A 111.07(14) . . ?
C2A C1A N1A 114.12(15) . . ?
C2A C1A H1AA 108.7 . . ?
N1A C1A H1AA 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
N1A C1A H1AB 108.7 . . ?
H1AA C1A H1AB 107.6 . . ?
C3A C2A C1A 111.38(16) . . ?
C3A C2A H2AA 109.4 . . ?
C1A C2A H2AA 109.4 . . ?
C3A C2A H2AB 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
C2A C3A C4A 110.25(17) . . ?
C2A C3A H3AA 109.6 . . ?
C4A C3A H3AA 109.6 . . ?
C2A C3A H3AB 109.6 . . ?
C4A C3A H3AB 109.6 . . ?
H3AA C3A H3AB 108.1 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C5A N1A 114.24(15) . . ?
C6A C5A H5AA 108.7 . . ?
N1A C5A H5AA 108.7 . . ?
C6A C5A H5AB 108.7 . . ?
N1A C5A H5AB 108.7 . . ?
H5AA C5A H5AB 107.6 . . ?
C5A C6A C7A 111.52(16) . . ?
C5A C6A H6AA 109.3 . . ?
C7A C6A H6AA 109.3 . . ?
C5A C6A H6AB 109.3 . . ?
C7A C6A H6AB 109.3 . . ?
H6AA C6A H6AB 108.0 . . ?
C6A C7A C8A 110.45(17) . . ?
C6A C7A H7AA 109.6 . . ?
C8A C7A H7AA 109.6 . . ?
C6A C7A H7AB 109.6 . . ?
C8A C7A H7AB 109.6 . . ?
H7AA C7A H7AB 108.1 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1A C9A C10A 115.38(15) . . ?
N1A C9A H9AA 108.4 . . ?
C10A C9A H9AA 108.4 . . ?
N1A C9A H9AB 108.4 . . ?
C10A C9A H9AB 108.4 . . ?
H9AA C9A H9AB 107.5 . . ?
C9A C10A C11A 109.82(16) . . ?
C9A C10A H10A 109.7 . . ?
C11A C10A H10A 109.7 . . ?
C9A C10A H10B 109.7 . . ?
C11A C10A H10B 109.7 . . ?
H10A C10A H10B 108.2 . . ?
C12A C11A C10A 112.15(18) . . ?
C12A C11A H11A 109.2 . . ?
C10A C11A H11A 109.2 . . ?
C12A C11A H11B 109.2 . . ?
C10A C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C14A C13A N1A 115.34(16) . . ?
C14A C13A H13A 108.4 . . ?
N1A C13A H13A 108.4 . . ?
C14A C13A H13B 108.4 . . ?
N1A C13A H13B 108.4 . . ?
H13A C13A H13B 107.5 . . ?
C13A C14A C15A 110.76(17) . . ?
C13A C14A H14A 109.5 . . ?
C15A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C15A C14A H14B 109.5 . . ?
H14A C14A H14B 108.1 . . ?
C16A C15A C14A 113.07(17) . . ?
C16A C15A H15A 109.0 . . ?
C14A C15A H15A 109.0 . . ?
C16A C15A H15B 109.0 . . ?
C14A C15A H15B 109.0 . . ?
H15A C15A H15B 107.8 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C9B N1B C13B 106.57(14) . . ?
C9B N1B C5B 110.80(14) . . ?
C13B N1B C5B 111.24(14) . . ?
C9B N1B C1B 111.13(14) . . ?
C13B N1B C1B 110.89(14) . . ?
C5B N1B C1B 106.28(14) . . ?
C2B C1B N1B 115.83(15) . . ?
C2B C1B H1BA 108.3 . . ?
N1B C1B H1BA 108.3 . . ?
C2B C1B H1BB 108.3 . . ?
N1B C1B H1BB 108.3 . . ?
H1BA C1B H1BB 107.4 . . ?
C1B C2B C3B 110.08(16) . . ?
C1B C2B H2BA 109.6 . . ?
C3B C2B H2BA 109.6 . . ?
C1B C2B H2BB 109.6 . . ?
C3B C2B H2BB 109.6 . . ?
H2BA C2B H2BB 108.2 . . ?
C4B C3B C2B 112.03(17) . . ?
C4B C3B H3BA 109.2 . . ?
C2B C3B H3BA 109.2 . . ?
C4B C3B H3BB 109.2 . . ?
C2B C3B H3BB 109.2 . . ?
H3BA C3B H3BB 107.9 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N1B C5B C6B 114.22(15) . . ?
N1B C5B H5BA 108.7 . . ?
C6B C5B H5BA 108.7 . . ?
N1B C5B H5BB 108.7 . . ?
C6B C5B H5BB 108.7 . . ?
H5BA C5B H5BB 107.6 . . ?
C5B C6B C7B 110.86(16) . . ?
C5B C6B H6BA 109.5 . . ?
C7B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C7B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
C8B C7B C6B 112.86(17) . . ?
C8B C7B H7BA 109.0 . . ?
C6B C7B H7BA 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
C6B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N1B C9B C10B 115.33(15) . . ?
N1B C9B H9BA 108.4 . . ?
C10B C9B H9BA 108.4 . . ?
N1B C9B H9BB 108.4 . . ?
C10B C9B H9BB 108.4 . . ?
H9BA C9B H9BB 107.5 . . ?
C9B C10B C11B 110.46(16) . . ?
C9B C10B H10C 109.6 . . ?
C11B C10B H10C 109.6 . . ?
C9B C10B H10D 109.6 . . ?
C11B C10B H10D 109.6 . . ?
H10C C10B H10D 108.1 . . ?
C12B C11B C10B 111.77(17) . . ?
C12B C11B H11C 109.3 . . ?
C10B C11B H11C 109.3 . . ?
C12B C11B H11D 109.3 . . ?
C10B C11B H11D 109.3 . . ?
H11C C11B H11D 107.9 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1B C13B C14B 116.06(15) . . ?
N1B C13B H13C 108.3 . . ?
C14B C13B H13C 108.3 . . ?
N1B C13B H13D 108.3 . . ?
C14B C13B H13D 108.3 . . ?
H13C C13B H13D 107.4 . . ?
C13B C14B C15B 109.84(16) . . ?
C13B C14B H14C 109.7 . . ?
C15B C14B H14C 109.7 . . ?
C13B C14B H14D 109.7 . . ?
C15B C14B H14D 109.7 . . ?
H14C C14B H14D 108.2 . . ?
C14B C15B C16B 113.04(17) . . ?
C14B C15B H15C 109.0 . . ?
C16B C15B H15C 109.0 . . ?
C14B C15B H15D 109.0 . . ?
C16B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag


O1A P1A P1A O1A 180.000(1) . . 3_666 3_666 yes
O2A P1A P1A O1A 58.71(11) . . 3_666 3_666 yes
O3A P1A P1A O1A -60.65(12) . . 3_666 3_666 yes
O1A P1A P1A O2A -58.71(11) . . 3_666 3_666 yes
O2A P1A P1A O2A 180.000(1) . . 3_666 3_666 yes
O3A P1A P1A O2A 60.63(13) . . 3_666 3_666 yes
O1A P1A P1A O3A 60.65(12) . . 3_666 3_666 yes
O2A P1A P1A O3A -60.63(13) . . 3_666 3_666 yes
O3A P1A P1A O3A 180.000(0) . . 3_666 3_666 yes
O1B P1B P2B O4B 59.43(9) . . . . yes
O2B P1B P2B O4B -62.53(9) . . . . yes
O3B P1B P2B O4B 178.33(8) . . . . yes
O1B P1B P2B O5B -175.94(8) . . . . yes
O2B P1B P2B O5B 62.10(9) . . . . yes
O3B P1B P2B O5B -57.04(9) . . . . yes
O1B P1B P2B O6B -60.34(9) . . . . yes
O2B P1B P2B O6B 177.70(8) . . . . yes
O3B P1B P2B O6B 58.56(8) . . . . yes
O1C P1C P2C O4C 0.93(9) . . . . yes
O2C P1C P2C O4C -126.42(9) . . . . yes
O3C P1C P2C O4C 122.82(9) . . . . yes
O1C P1C P2C O5C 127.63(9) . . . . yes
O2C P1C P2C O5C 0.29(10) . . . . yes
O3C P1C P2C O5C -110.48(9) . . . . yes
O1C P1C P2C O6C -119.78(9) . . . . yes
O2C P1C P2C O6C 112.87(9) . . . . yes
O3C P1C P2C O6C 2.10(9) . . . . yes
C9A N1A C1A C2A -52.8(2) . . . . ?
C5A N1A C1A C2A -173.31(16) . . . . ?
C13A N1A C1A C2A 65.5(2) . . . . ?
N1A C1A C2A C3A -179.91(16) . . . . ?
C1A C2A C3A C4A -179.11(17) . . . . ?
C9A N1A C5A C6A 54.5(2) . . . . ?
C1A N1A C5A C6A 175.14(16) . . . . ?
C13A N1A C5A C6A -63.7(2) . . . . ?
N1A C5A C6A C7A 178.32(16) . . . . ?
C5A C6A C7A C8A 170.03(17) . . . . ?
C5A N1A C9A C10A 55.6(2) . . . . ?
C1A N1A C9A C10A -62.6(2) . . . . ?
C13A N1A C9A C10A 176.41(15) . . . . ?
N1A C9A C10A C11A 167.05(16) . . . . ?
C9A C10A C11A C12A 171.45(17) . . . . ?
C9A N1A C13A C14A 176.45(16) . . . . ?
C5A N1A C13A C14A -63.0(2) . . . . ?
C1A N1A C13A C14A 55.7(2) . . . . ?
N1A C13A C14A C15A 174.57(16) . . . . ?
C13A C14A C15A C16A -82.3(2) . . . . ?
C9B N1B C1B C2B -57.3(2) . . . . ?
C13B N1B C1B C2B 61.0(2) . . . . ?
C5B N1B C1B C2B -177.95(16) . . . . ?
N1B C1B C2B C3B 178.48(16) . . . . ?
C1B C2B C3B C4B 179.44(17) . . . . ?
C9B N1B C5B C6B 56.5(2) . . . . ?
C13B N1B C5B C6B -61.8(2) . . . . ?
C1B N1B C5B C6B 177.36(16) . . . . ?
N1B C5B C6B C7B 176.53(16) . . . . ?
C5B C6B C7B C8B -70.9(2) . . . . ?
C13B N1B C9B C10B 174.83(15) . . . . ?
C5B N1B C9B C10B 53.7(2) . . . . ?
C1B N1B C9B C10B -64.3(2) . . . . ?
N1B C9B C10B C11B 170.29(16) . . . . ?
C9B C10B C11B C12B 172.32(17) . . . . ?
C9B N1B C13B C14B -173.62(15) . . . . ?
C5B N1B C13B C14B -52.7(2) . . . . ?
C1B N1B C13B C14B 65.3(2) . . . . ?
N1B C13B C14B C15B -160.44(16) . . . . ?
C13B C14B C15B C16B -176.30(16) . . . . ?

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
O2A H2A O4B 0.84 1.66 2.456(2) 157.4 .
O3A H3A O1B 0.84 1.76 2.539(3) 152.6 .
O2X H2X O4B 0.84 1.74 2.56(4) 165.1 3_666
O3X H3X O1B 0.84 1.66 2.36(6) 139.1 .
O2B H2B O4C 0.84 1.66 2.493(2) 173.9 .
O3B H3B O1C 0.84 1.71 2.545(2) 173.7 .
O6B H6B O1A 0.84 1.70 2.534(2) 170.7 3_666
O6B H6B O1X 0.84 1.65 2.49(4) 172.6 3_666
O2C H2C O5C 0.84 1.62 2.437(2) 165.6 3_767
O3C H3C O5B 0.84 1.80 2.613(2) 162.2 .
O5C H5C O2C 0.84 1.62 2.437(2) 163.5 3_767
O6C H6C O5B 0.84 1.81 2.628(2) 164.1 .
C1A H1AA O2C 0.99 2.60 3.346(2) 132.1 3_767
C5A H5AA O1C 0.99 2.56 3.515(3) 161.4 .
C5A H5AB O5C 0.99 2.52 3.329(2) 138.8 3_767
C1B H1BA O1B 0.99 2.47 3.308(2) 142.7 .
C1B H1BB O2X 0.99 2.45 3.42(4) 165.9 .
C3B H3BA O1B 0.99 2.57 3.366(2) 136.9 .
C6B H6BB O2X 0.99 2.50 3.12(5) 120.1 4_576
C13B H13D O6B 0.99 2.49 3.474(2) 174.6 2_656

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.059

