# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_st05

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 P + , Br - , 38H2 O'
_chemical_formula_sum            'C16 H112 Br O38 P'
_chemical_formula_iupac          'C16 H36 P + , Br - , 38H2 O'
_chemical_formula_weight         1023.94

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P m m a '
_symmetry_space_group_name_Hall  '-P 2a 2a'

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

_cell_length_a                   21.065(5)
_cell_length_b                   12.657(3)
_cell_length_c                   11.992(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3197.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(3)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8076
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(3)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating unit'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16672
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3912
_reflns_number_gt                3457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 ver. 2009.9(Bruker AXS Inc.)'
_computing_cell_refinement       'Bruker SAINT ver. 7.68A(Bruker AXS Inc.)'
_computing_data_reduction        'Bruker SAINT ver. 7.68A(Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHEXLTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+5.6858P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3912
_refine_ls_number_parameters     365
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1899
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.007

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.2500 0.5000 0.017118(13) 0.03134(3) Uani 1 4 d S . .
O1 O 0.18354(3) 0.0000 0.04197(5) 0.02305(15) Uani 1 2 d SD . .
H11 H 0.2145(7) 0.0000 0.0469(16) 0.020 Uiso 0.50 2 d SPD . .
H12 H 0.1626(12) 0.0000 0.0952(18) 0.077(10) Uiso 0.50 2 d SPD . .
H13 H 0.1701(7) 0.0519(11) 0.0036(12) 0.035(4) Uiso 0.50 1 d PD . .
O2 O 0.18365(3) 0.0000 0.43729(5) 0.02387(15) Uani 1 2 d SD . .
H21 H 0.2180(7) 0.0000 0.4244(16) 0.020 Uiso 0.50 2 d SPD . .
H22 H 0.1630(13) 0.0000 0.391(2) 0.020 Uiso 0.25 2 d SPD . .
O3 O 0.11762(3) 0.0000 0.24036(5) 0.02273(15) Uani 1 2 d SD . .
H31 H 0.1351(8) 0.0000 0.1940(14) 0.020 Uiso 0.50 2 d SPD . .
H32 H 0.0861(9) 0.0000 0.244(2) 0.074 Uiso 0.50 2 d SPD . .
O4 O 0.057352(19) 0.30296(3) 0.05826(3) 0.02288(10) Uani 1 1 d D . .
H41 H 0.0686(11) 0.3607(15) 0.075(2) 0.020 Uiso 0.25 1 d PD . .
H42 H 0.0279(5) 0.2985(10) 0.0312(10) 0.010(3) Uiso 0.50 1 d PD . .
H43 H 0.0525(8) 0.2767(13) 0.1073(12) 0.043(5) Uiso 0.50 1 d PD . .
H44 H 0.0783(7) 0.2783(12) 0.0271(12) 0.032(4) Uiso 0.50 1 d PD . .
O5 O 0.14121(2) 0.17977(3) -0.06431(4) 0.02437(11) Uani 1 1 d D . .
H51 H 0.1238(3) 0.1681(8) -0.0956(5) 0.020 Uiso 0.50 1 d PD . .
H52 H 0.1736(8) 0.197(2) -0.072(2) 0.020 Uiso 0.25 1 d PD . .
O6 O 0.10651(3) 0.5000 0.12268(5) 0.02962(17) Uani 1 2 d SD . .
H61 H 0.1429(4) 0.5000 0.1192(8) 0.020 Uiso 1 2 d SD . .
H62 H 0.0985(4) 0.4650(4) 0.1000(6) 0.020 Uiso 0.50 1 d PD . .
H64 H 0.1056(13) 0.5000 0.1783(15) 0.055 Uiso 0.50 2 d SPD . .
O7 O 0.2500 0.28236(5) 0.87473(5) 0.02881(17) Uani 1 2 d SD . .
H71 H 0.2199(5) 0.2587(11) 0.8907(11) 0.025(4) Uiso 0.50 1 d PD . .
H72 H 0.2500 0.3326(9) 0.9013(10) 0.043(3) Uiso 1 2 d SD . .
O8 O 0.04247(2) 0.18038(3) 0.24699(3) 0.02357(11) Uani 1 1 d D . .
H81 H 0.0122(6) 0.1656(11) 0.2473(9) 0.014(3) Uiso 0.50 1 d PD . .
H82 H 0.0603(3) 0.1510(5) 0.2390(7) 0.066(3) Uiso 1 1 d D . .
O9 O 0.13900(2) 0.17104(3) 0.55658(4) 0.02664(11) Uani 1 1 d D . .
H91 H 0.1143(7) 0.1477(13) 0.6134(12) 0.041(4) Uiso 0.50 1 d PD . .
H92 H 0.1166(4) 0.1787(8) 0.5167(7) 0.056 Uiso 1 1 d D . .
H93 H 0.1737(6) 0.1751(11) 0.5797(11) 0.022(3) Uiso 0.50 1 d PD . .
H94 H 0.1529(9) 0.1100(13) 0.5173(15) 0.060(6) Uiso 0.50 1 d PD . .
O10 O 0.05571(2) 0.29905(3) 0.43866(4) 0.02520(11) Uani 1 1 d D . .
H101 H 0.0251(6) 0.2960(11) 0.4815(11) 0.021 Uiso 0.50 1 d PD . .
H102 H 0.0514(5) 0.2674(9) 0.3921(8) 0.072 Uiso 1 1 d D . .
H103 H 0.0576(5) 0.3648(8) 0.4135(9) 0.072 Uiso 1 1 d D . .
O11 O 0.07951(2) 0.10818(3) 0.74853(3) 0.02379(11) Uani 1 1 d D . .
H111 H 0.0396(6) 0.1215(13) 0.7462(11) 0.029(4) Uiso 0.50 1 d PD . .
H112 H 0.0906(6) 0.1248(11) 0.7034(11) 0.020 Uiso 0.50 1 d PD . .
H113 H 0.0927(7) 0.1317(12) 0.7978(12) 0.033(4) Uiso 0.50 1 d PD . .
H114 H 0.0717(9) 0.0527(11) 0.7570(12) 0.042(5) Uiso 0.50 1 d PD . .
O12 O 0.2500 0.22623(7) 0.65425(6) 0.0405(2) Uani 1 2 d SD . .
H121 H 0.2500 0.2436(14) 0.7220(11) 0.082(5) Uiso 1 2 d SD . .
H122 H 0.2195(5) 0.2133(11) 0.6343(11) 0.020 Uiso 0.50 1 d PD . .
O13 O 0.07790(4) 0.5000 0.35409(6) 0.0384(2) Uani 1 2 d SD . .
H131 H 0.1165(7) 0.5000 0.3697(16) 0.020 Uiso 0.50 2 d SPD . .
H132 H 0.0866(9) 0.5000 0.2897(13) 0.020 Uiso 0.50 2 d SPD . .
P1 P 0.24506(3) 0.50799(4) 0.50371(3) 0.01614(8) Uani 0.25 1 d PD A -1
C1A C 0.26884(9) 0.61446(18) 0.41434(17) 0.0267(6) Uani 0.25 1 d PDU A -1
H1A1 H 0.2786 0.6767 0.4613 0.032 Uiso 0.25 1 calc PR A -1
H1A2 H 0.3085 0.5938 0.3759 0.032 Uiso 0.25 1 calc PR A -1
C2A C 0.22061(12) 0.64674(19) 0.32724(18) 0.0309(5) Uani 0.25 1 d PDU A -1
H2A1 H 0.2185 0.5883 0.2725 0.037 Uiso 0.25 1 calc PR A -1
H2A2 H 0.1789 0.6488 0.3652 0.037 Uiso 0.25 1 calc PR A -1
C3A C 0.22573(12) 0.7427(2) 0.2641(2) 0.0352(6) Uani 0.25 1 d PDU A -1
H3A1 H 0.2270 0.7992 0.3212 0.042 Uiso 0.25 1 calc PR A -1
H3A2 H 0.1840 0.7499 0.2268 0.042 Uiso 0.25 1 calc PR A -1
C4A C 0.27240(11) 0.7767(2) 0.1788(2) 0.0324(6) Uani 0.25 1 d PDU A -1
H4A1 H 0.3095 0.8077 0.2157 0.049 Uiso 0.25 1 calc PR A -1
H4A2 H 0.2529 0.8294 0.1297 0.049 Uiso 0.25 1 calc PR A -1
H4A3 H 0.2857 0.7154 0.1346 0.049 Uiso 0.25 1 calc PR A -1
C1B C 0.21547(10) 0.40010(15) 0.42169(17) 0.0196(5) Uani 0.25 1 d PDU A -1
H1B1 H 0.2023 0.3427 0.4728 0.023 Uiso 0.25 1 calc PR A -1
H1B2 H 0.1772 0.4242 0.3812 0.023 Uiso 0.25 1 calc PR A -1
C2B C 0.26128(9) 0.35575(15) 0.33887(16) 0.0240(4) Uani 0.25 1 d PDU A -1
H2B1 H 0.2656 0.4129 0.2830 0.029 Uiso 0.25 1 calc PR A -1
H2B2 H 0.3021 0.3549 0.3798 0.029 Uiso 0.25 1 calc PR A -1
C3B C 0.26355(9) 0.26051(19) 0.27278(18) 0.0294(4) Uani 0.25 1 d PDU A -1
H3B1 H 0.2681 0.1997 0.3241 0.035 Uiso 0.25 1 calc PR A -1
H3B2 H 0.3023 0.2631 0.2261 0.035 Uiso 0.25 1 calc PR A -1
C4B C 0.20827(12) 0.2396(3) 0.1983(2) 0.0410(7) Uani 0.25 1 d PDU A -1
H4B1 H 0.1688 0.2477 0.2407 0.062 Uiso 0.25 1 calc PR A -1
H4B2 H 0.2110 0.1674 0.1692 0.062 Uiso 0.25 1 calc PR A -1
H4B3 H 0.2087 0.2898 0.1362 0.062 Uiso 0.25 1 calc PR A -1
C1C C 0.18336(9) 0.55095(16) 0.59475(17) 0.0187(5) Uani 0.25 1 d PDU A -1
H1C1 H 0.1998 0.6110 0.6390 0.022 Uiso 0.25 1 calc PR A -1
H1C2 H 0.1482 0.5783 0.5482 0.022 Uiso 0.25 1 calc PR A -1
C2C C 0.15576(9) 0.47091(14) 0.67529(16) 0.0206(5) Uani 0.25 1 d PDU A -1
H2C1 H 0.1892 0.4460 0.7269 0.025 Uiso 0.25 1 calc PR A -1
H2C2 H 0.1394 0.4092 0.6335 0.025 Uiso 0.25 1 calc PR A -1
C3C C 0.10106(10) 0.52276(16) 0.74261(17) 0.0278(6) Uani 0.25 1 d PDU A -1
H3C1 H 0.1183 0.5772 0.7935 0.033 Uiso 0.25 1 calc PR A -1
H3C2 H 0.0706 0.5571 0.6912 0.033 Uiso 0.25 1 calc PR A -1
C4C C 0.06768(13) 0.4364(2) 0.8095(2) 0.0414(7) Uani 0.25 1 d PDU A -1
H4C1 H 0.0426 0.3921 0.7590 0.062 Uiso 0.25 1 calc PR A -1
H4C2 H 0.0396 0.4690 0.8649 0.062 Uiso 0.25 1 calc PR A -1
H4C3 H 0.0994 0.3928 0.8475 0.062 Uiso 0.25 1 calc PR A -1
C1D C 0.31130(12) 0.4596(2) 0.58164(18) 0.0337(6) Uani 0.25 1 d PDU A -1
H1D1 H 0.2974 0.3971 0.6248 0.040 Uiso 0.25 1 calc PR A -1
H1D2 H 0.3443 0.4357 0.5285 0.040 Uiso 0.25 1 calc PR A -1
C2D C 0.34117(12) 0.5383(2) 0.6617(2) 0.0410(6) Uani 0.25 1 d PDU A -1
H2D1 H 0.3091 0.5617 0.7167 0.049 Uiso 0.25 1 calc PR A -1
H2D2 H 0.3557 0.6012 0.6197 0.049 Uiso 0.25 1 calc PR A -1
C3D C 0.39823(12) 0.4881(3) 0.72359(19) 0.0504(6) Uani 0.25 1 d PDU A -1
H3D1 H 0.3858 0.4173 0.7510 0.060 Uiso 0.25 1 calc PR A -1
H3D2 H 0.4337 0.4786 0.6703 0.060 Uiso 0.25 1 calc PR A -1
C4D C 0.42138(17) 0.5544(3) 0.8220(3) 0.0552(8) Uani 0.25 1 d PDU A -1
H4D1 H 0.4277 0.6275 0.7978 0.083 Uiso 0.25 1 calc PR A -1
H4D2 H 0.4616 0.5256 0.8496 0.083 Uiso 0.25 1 calc PR A -1
H4D3 H 0.3897 0.5524 0.8818 0.083 Uiso 0.25 1 calc PR A -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.03127(6) 0.01915(5) 0.04359(7) 0.000 0.000 0.000
O1 0.0260(3) 0.0183(2) 0.0249(3) 0.000 0.0016(2) 0.000
O2 0.0228(3) 0.0237(3) 0.0251(3) 0.000 -0.0022(2) 0.000
O3 0.0258(3) 0.0215(3) 0.0209(3) 0.000 0.0019(2) 0.000
O4 0.02459(18) 0.02169(18) 0.02235(19) -0.00096(16) -0.00030(16) 0.00081(16)
O5 0.02797(19) 0.02159(18) 0.02354(19) -0.00171(16) -0.00178(16) 0.00096(16)
O6 0.0559(4) 0.0115(2) 0.0214(3) 0.000 -0.0007(3) 0.000
O7 0.0303(3) 0.0289(3) 0.0272(3) -0.0053(3) 0.000 0.000
O8 0.02386(18) 0.01974(19) 0.0271(2) -0.00041(16) 0.00049(16) 0.00167(16)
O9 0.0348(2) 0.02360(19) 0.02156(19) 0.00071(17) -0.00170(17) 0.00183(17)
O10 0.0325(2) 0.02117(19) 0.02194(19) -0.00127(16) 0.00079(17) -0.00155(17)
O11 0.02779(19) 0.02122(19) 0.0224(2) -0.00055(16) 0.00069(15) -0.00048(17)
O12 0.0310(3) 0.0600(4) 0.0305(3) -0.0099(3) 0.000 0.000
O13 0.0673(5) 0.0205(3) 0.0272(3) 0.000 -0.0024(3) 0.000
P1 0.01643(14) 0.01307(14) 0.01893(14) -0.0019(2) -0.0005(2) 0.0075(13)
C1A 0.0306(10) 0.0324(10) 0.0172(9) -0.0037(9) 0.0081(7) -0.0088(8)
C2A 0.0408(9) 0.0338(10) 0.0180(9) 0.0135(8) -0.0032(8) -0.0051(9)
C3A 0.0342(9) 0.0392(11) 0.0321(10) 0.0169(9) -0.0104(8) -0.0040(9)
C4A 0.0298(9) 0.0317(11) 0.0357(11) 0.0097(10) -0.0087(8) -0.0038(9)
C1B 0.0254(9) 0.0133(8) 0.0200(9) 0.0006(8) 0.0067(8) -0.0054(8)
C2B 0.030 0.0204(7) 0.0218(8) 0.0003(7) 0.0105(7) -0.0042(7)
C3B 0.026 0.0361(9) 0.0257(8) -0.0081(8) 0.0032(7) 0.0109(7)
C4B 0.0340(11) 0.0496(13) 0.0395(12) 0.0024(12) -0.0037(11) -0.0081(11)
C1C 0.0135(8) 0.0212(8) 0.0213(9) 0.0042(8) 0.0044(7) 0.0063(7)
C2C 0.0206(7) 0.0222(9) 0.0190(8) 0.0068(6) 0.0109(7) -0.0011(6)
C3C 0.0250(8) 0.0305(13) 0.0279(8) 0.0097(7) 0.0145(7) 0.0044(7)
C4C 0.0385(11) 0.0413(12) 0.0445(12) 0.0189(11) 0.0119(11) 0.0003(11)
C1D 0.0482(12) 0.0406(11) 0.0124(9) -0.0030(9) -0.0035(9) -0.0086(10)
C2D 0.0508(11) 0.0492(11) 0.0229(9) -0.0027(9) -0.0012(10) -0.0057(10)
C3D 0.0580(11) 0.0572(13) 0.0358(9) 0.0029(13) -0.0058(9) -0.0104(13)
C4D 0.0590(15) 0.0581(15) 0.0485(15) 0.0042(14) -0.0030(13) -0.0157(13)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H11 0.654(15) . ?
O1 H12 0.78(2) . ?
O1 H13 0.850(14) . ?
O2 H21 0.740(15) . ?
O2 H22 0.71(2) . ?
O3 H31 0.667(17) . ?
O3 H32 0.665(19) . ?
O4 H41 0.79(2) . ?
O4 H42 0.702(11) . ?
O4 H43 0.683(15) . ?
O4 H44 0.658(14) . ?
O5 H51 0.545(6) . ?
O5 H52 0.725(19) . ?
O6 H61 0.767(9) . ?
O6 H62 0.547(6) . ?
O6 H64 0.667(18) . ?
O7 H71 0.726(12) . ?
O7 H72 0.711(12) . ?
O8 H81 0.665(12) . ?
O8 H82 0.537(6) . ?
O9 H91 0.907(15) . ?
O9 H92 0.678(9) . ?
O9 H93 0.785(12) . ?
O9 H94 0.951(17) . ?
O10 H101 0.825(12) . ?
O10 H102 0.694(10) . ?
O10 H103 0.887(10) . ?
O11 H111 0.858(14) . ?
O11 H112 0.626(13) . ?
O11 H113 0.718(14) . ?
O11 H114 0.728(15) . ?
O12 H121 0.842(14) . ?
O12 H122 0.704(11) . ?
O13 H131 0.834(15) . ?
O13 H132 0.793(16) . ?
P1 C1C 1.782(2) . ?
P1 C1D 1.787(2) . ?
P1 C1A 1.793(2) . ?
P1 C1B 1.795(2) . ?
C1A C2A 1.513(3) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.435(3) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.483(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C1B C2B 1.494(3) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.443(3) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.491(3) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C1C C2C 1.516(3) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C C3C 1.552(3) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C C4C 1.527(3) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C1D C2D 1.520(4) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.550(4) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.528(4) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 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
H11 O1 H12 120(2) . . ?
H11 O1 H13 112.4(14) . . ?
H12 O1 H13 104.8(15) . . ?
H21 O2 H22 116(3) . . ?
H31 O3 H32 127(3) . . ?
H41 O4 H42 117(2) . . ?
H41 O4 H43 106(2) . . ?
H42 O4 H43 103.0(16) . . ?
H41 O4 H44 113(2) . . ?
H42 O4 H44 107.0(15) . . ?
H43 O4 H44 111.1(19) . . ?
H51 O5 H52 129(2) . . ?
H61 O6 H62 106.4(10) . . ?
H61 O6 H64 95(2) . . ?
H62 O6 H64 119.3(11) . . ?
H71 O7 H72 104.5(12) . . ?
H81 O8 H82 118.5(14) . . ?
H91 O9 H92 100.3(12) . . ?
H91 O9 H93 106.9(14) . . ?
H92 O9 H93 152.6(13) . . ?
H91 O9 H94 106.5(15) . . ?
H92 O9 H94 88.9(14) . . ?
H93 O9 H94 86.6(15) . . ?
H101 O10 H102 111.8(12) . . ?
H101 O10 H103 107.0(12) . . ?
H102 O10 H103 105.9(11) . . ?
H111 O11 H112 105.9(15) . . ?
H111 O11 H113 108.9(15) . . ?
H112 O11 H113 115.3(17) . . ?
H111 O11 H114 88.3(18) . . ?
H112 O11 H114 121.9(17) . . ?
H113 O11 H114 111.9(17) . . ?
H121 O12 H122 112.8(11) . . ?
H131 O13 H132 89.6(19) . . ?
C1C P1 C1D 110.70(10) . . ?
C1C P1 C1A 109.90(10) . . ?
C1D P1 C1A 110.61(11) . . ?
C1C P1 C1B 108.33(10) . . ?
C1D P1 C1B 107.28(11) . . ?
C1A P1 C1B 109.96(9) . . ?
C2A C1A P1 115.34(15) . . ?
C2A C1A H1A1 108.4 . . ?
P1 C1A H1A1 108.4 . . ?
C2A C1A H1A2 108.4 . . ?
P1 C1A H1A2 108.4 . . ?
H1A1 C1A H1A2 107.5 . . ?
C3A C2A C1A 122.8(2) . . ?
C3A C2A H2A1 106.6 . . ?
C1A C2A H2A1 106.6 . . ?
C3A C2A H2A2 106.6 . . ?
C1A C2A H2A2 106.6 . . ?
H2A1 C2A H2A2 106.6 . . ?
C2A C3A C4A 131.2(2) . . ?
C2A C3A H3A1 104.5 . . ?
C4A C3A H3A1 104.5 . . ?
C2A C3A H3A2 104.4 . . ?
C4A C3A H3A2 104.4 . . ?
H3A1 C3A H3A2 105.6 . . ?
C2B C1B P1 115.20(14) . . ?
C2B C1B H1B1 108.5 . . ?
P1 C1B H1B1 108.5 . . ?
C2B C1B H1B2 108.5 . . ?
P1 C1B H1B2 108.5 . . ?
H1B1 C1B H1B2 107.5 . . ?
C3B C2B C1B 134.42(18) . . ?
C3B C2B H2B1 103.6 . . ?
C1B C2B H2B1 103.6 . . ?
C3B C2B H2B2 103.6 . . ?
C1B C2B H2B2 103.6 . . ?
H2B1 C2B H2B2 105.3 . . ?
C2B C3B C4B 116.8(2) . . ?
C2B C3B H3B1 108.1 . . ?
C4B C3B H3B1 108.1 . . ?
C2B C3B H3B2 108.1 . . ?
C4B C3B H3B2 108.1 . . ?
H3B1 C3B H3B2 107.3 . . ?
C2C C1C P1 117.79(14) . . ?
C2C C1C H1C1 107.9 . . ?
P1 C1C H1C1 107.9 . . ?
C2C C1C H1C2 107.9 . . ?
P1 C1C H1C2 107.9 . . ?
H1C1 C1C H1C2 107.2 . . ?
C1C C2C C3C 109.48(15) . . ?
C1C C2C H2C1 109.8 . . ?
C3C C2C H2C1 109.8 . . ?
C1C C2C H2C2 109.8 . . ?
C3C C2C H2C2 109.8 . . ?
H2C1 C2C H2C2 108.2 . . ?
C4C C3C C2C 108.21(18) . . ?
C4C C3C H3C1 110.1 . . ?
C2C C3C H3C1 110.1 . . ?
C4C C3C H3C2 110.1 . . ?
C2C C3C H3C2 110.1 . . ?
H3C1 C3C H3C2 108.4 . . ?
C2D C1D P1 115.39(18) . . ?
C2D C1D H1D1 108.4 . . ?
P1 C1D H1D1 108.4 . . ?
C2D C1D H1D2 108.4 . . ?
P1 C1D H1D2 108.4 . . ?
H1D1 C1D H1D2 107.5 . . ?
C1D C2D C3D 110.8(2) . . ?
C1D C2D H2D1 109.5 . . ?
C3D C2D H2D1 109.5 . . ?
C1D C2D H2D2 109.5 . . ?
C3D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 108.1 . . ?
C4D C3D C2D 113.1(3) . . ?
C4D C3D H3D1 109.0 . . ?
C2D C3D H3D1 109.0 . . ?
C4D C3D H3D2 109.0 . . ?
C2D C3D H3D2 109.0 . . ?
H3D1 C3D H3D2 107.8 . . ?

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
C1C P1 C1A C2A -69.70(18) . . . . ?
C1D P1 C1A C2A 167.77(16) . . . . ?
C1B P1 C1A C2A 49.46(19) . . . . ?
P1 C1A C2A C3A 167.05(19) . . . . ?
C1A C2A C3A C4A 66.9(4) . . . . ?
C1C P1 C1B C2B 178.92(14) . . . . ?
C1D P1 C1B C2B -61.54(17) . . . . ?
C1A P1 C1B C2B 58.80(17) . . . . ?
P1 C1B C2B C3B 165.95(19) . . . . ?
C1B C2B C3B C4B 56.1(3) . . . . ?
C1D P1 C1C C2C -58.90(18) . . . . ?
C1A P1 C1C C2C 178.62(14) . . . . ?
C1B P1 C1C C2C 58.47(17) . . . . ?
P1 C1C C2C C3C -177.47(13) . . . . ?
C1C C2C C3C C4C 171.40(18) . . . . ?
C1C P1 C1D C2D -58.9(2) . . . . ?
C1A P1 C1D C2D 63.2(2) . . . . ?
C1B P1 C1D C2D -176.93(17) . . . . ?
P1 C1D C2D C3D -179.53(17) . . . . ?
C1D C2D C3D C4D -167.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 960764'