#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2015221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2015221
loop_
_publ_author_name
'Graham Smith'
' Urs D. Wermuth '
' Jonathan M. White '
_publ_section_title
;
Hydrogen bonding in brucinium dihydrogencitrate trihydrate at 130 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o621
_journal_page_last               o624
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H27 N2 O4 2+, C6 H7 O7 2-, 3H2 O'
_chemical_formula_moiety         'C23 H27 N2 O4 2+, C6 H7 O7 2-, 3H2 O'
_chemical_formula_sum            'C29 H40 N2 O14'
_chemical_formula_weight         640.63
_chemical_melting_point          492(2)
_chemical_name_common            'brucinium dihydrogen citrate trihydrate'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                75.775(2)
_cell_angle_beta                 80.917(2)
_cell_angle_gamma                81.553(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2355(8)
_cell_length_b                   9.6894(8)
_cell_length_c                   17.1446(15)
_cell_measurement_temperature    130(2)
_cell_volume                     1459.1(2)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.458
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '489.9--494.1' was changed to
'492(2)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2015221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O2A 0.0278(17) 0.0226(15) 0.0293(18) 0.0092(13) -0.0056(13) -0.0078(13)
O3A 0.0275(16) 0.0217(14) 0.0246(18) 0.0059(12) -0.0082(13) -0.0050(13)
O24A 0.0222(16) 0.0311(16) 0.0250(18) 0.0024(13) -0.0066(12) -0.0044(13)
O25A 0.0316(17) 0.0227(14) 0.0177(17) 0.0016(12) -0.0049(12) -0.0060(12)
N9A 0.0222(18) 0.0172(16) 0.0167(19) 0.0009(14) -0.0052(14) -0.0018(14)
N19A 0.027(2) 0.0292(19) 0.019(2) 0.0015(15) -0.0063(15) -0.0096(16)
C1A 0.025(2) 0.017(2) 0.020(2) -0.0016(17) 0.0046(18) -0.0056(18)
C2A 0.018(2) 0.017(2) 0.024(2) -0.0009(17) 0.0012(18) -0.0023(18)
C3A 0.020(2) 0.022(2) 0.022(2) -0.0045(18) -0.0058(18) 0.0021(19)
C4A 0.020(2) 0.018(2) 0.021(2) -0.0032(17) -0.0002(17) -0.0021(18)
C5A 0.019(2) 0.018(2) 0.021(2) -0.0015(17) 0.0006(17) -0.0001(18)
C6A 0.023(2) 0.019(2) 0.015(2) -0.0045(18) 0.0012(17) -0.0031(18)
C7A 0.018(2) 0.021(2) 0.022(2) 0.0012(17) -0.0014(17) -0.0058(18)
C8A 0.013(2) 0.024(2) 0.020(2) -0.0011(17) 0.0002(16) -0.0031(18)
C10A 0.017(2) 0.024(2) 0.020(2) -0.0037(18) 0.0022(17) -0.0058(19)
C11A 0.019(2) 0.021(2) 0.025(3) 0.0026(17) -0.0038(18) -0.0030(18)
C12A 0.023(2) 0.022(2) 0.026(3) -0.0041(18) -0.0078(18) -0.0032(19)
C13A 0.019(2) 0.025(2) 0.020(2) -0.0040(17) -0.0021(17) -0.0043(18)
C14A 0.024(2) 0.020(2) 0.017(2) -0.0031(18) 0.0003(17) 0.0014(17)
C15A 0.022(2) 0.034(2) 0.019(2) -0.0030(19) -0.0012(17) -0.0041(19)
C16A 0.014(2) 0.030(2) 0.027(3) 0.0029(17) -0.0067(17) -0.0102(19)
C17A 0.023(2) 0.023(2) 0.023(2) -0.0006(18) 0.0017(17) -0.0117(18)
C18A 0.021(2) 0.036(2) 0.023(3) -0.0032(19) 0.0000(18) -0.010(2)
C20A 0.030(3) 0.036(2) 0.020(2) 0.001(2) -0.0104(19) -0.001(2)
C21A 0.025(2) 0.025(2) 0.018(2) -0.0041(18) -0.0034(18) 0.0005(18)
C22A 0.027(2) 0.030(2) 0.024(3) -0.002(2) -0.0110(19) 0.001(2)
C23A 0.028(3) 0.025(2) 0.026(3) 0.0039(19) -0.0096(19) -0.002(2)
C25A 0.038(3) 0.041(3) 0.033(3) 0.018(2) -0.001(2) -0.004(2)
C26A 0.030(3) 0.028(2) 0.027(3) 0.0021(19) -0.010(2) -0.001(2)
O2B 0.0252(16) 0.0277(15) 0.0327(19) 0.0092(13) -0.0067(13) -0.0054(14)
O3B 0.0229(16) 0.0280(15) 0.0284(18) 0.0046(13) -0.0051(13) -0.0091(14)
O24B 0.0392(18) 0.0283(16) 0.0243(18) 0.0113(13) -0.0110(14) -0.0097(14)
O25B 0.0268(17) 0.0319(16) 0.0189(17) 0.0031(13) -0.0059(12) -0.0035(13)
N9B 0.0229(19) 0.0157(16) 0.022(2) 0.0018(14) -0.0051(15) -0.0031(15)
N19B 0.029(2) 0.0218(18) 0.024(2) -0.0004(16) -0.0109(17) -0.0028(16)
C1B 0.016(2) 0.025(2) 0.019(2) 0.0028(17) -0.0054(17) 0.0031(18)
C2B 0.017(2) 0.019(2) 0.025(3) 0.0009(17) 0.0008(18) -0.0019(18)
C3B 0.015(2) 0.020(2) 0.025(3) -0.0040(17) -0.0015(17) -0.0013(19)
C4B 0.018(2) 0.021(2) 0.020(2) -0.0048(17) -0.0047(17) 0.0011(18)
C5B 0.020(2) 0.023(2) 0.027(3) -0.0023(18) 0.0013(18) -0.0066(19)
C6B 0.020(2) 0.019(2) 0.017(2) -0.0051(17) 0.0014(17) 0.0010(17)
C7B 0.021(2) 0.023(2) 0.018(2) 0.0001(17) -0.0076(17) -0.0016(18)
C8B 0.027(2) 0.018(2) 0.017(2) 0.0018(18) -0.0046(18) -0.0032(17)
C10B 0.020(2) 0.026(2) 0.018(2) -0.0087(18) -0.0019(17) 0.0044(19)
C11B 0.021(2) 0.022(2) 0.023(2) -0.0001(18) -0.0047(17) -0.0058(18)
C12B 0.022(2) 0.022(2) 0.023(2) 0.0026(17) -0.0047(18) -0.0037(18)
C13B 0.020(2) 0.017(2) 0.019(2) -0.0031(16) -0.0035(17) -0.0028(17)
C14B 0.015(2) 0.024(2) 0.025(2) -0.0014(17) -0.0001(17) -0.0043(18)
C15B 0.027(2) 0.018(2) 0.017(2) -0.0013(18) -0.0035(17) -0.0005(17)
C16B 0.026(2) 0.017(2) 0.025(3) 0.0023(17) -0.0053(18) -0.0054(18)
C17B 0.022(2) 0.023(2) 0.030(3) 0.0031(18) -0.0078(19) -0.0024(19)
C18B 0.030(3) 0.028(2) 0.032(3) -0.007(2) -0.010(2) -0.003(2)
C20B 0.037(3) 0.028(2) 0.022(3) -0.003(2) -0.006(2) -0.0096(19)
C21B 0.031(3) 0.025(2) 0.014(2) -0.004(2) -0.0015(18) -0.0009(18)
C22B 0.037(3) 0.030(2) 0.020(3) 0.000(2) -0.0049(19) -0.0091(19)
C23B 0.042(3) 0.040(3) 0.029(3) 0.016(2) -0.009(2) -0.015(2)
C25B 0.041(3) 0.036(3) 0.045(3) 0.017(2) -0.012(2) -0.001(2)
C26B 0.025(2) 0.037(2) 0.024(3) 0.000(2) -0.0059(18) -0.007(2)
O3C 0.0280(19) 0.0245(16) 0.034(2) -0.0005(14) -0.0098(15) -0.0068(13)
O11C 0.0427(19) 0.0377(17) 0.0202(18) -0.0130(15) -0.0061(14) 0.0049(14)
O12C 0.0283(18) 0.0326(16) 0.0294(18) -0.0038(14) -0.0096(13) -0.0028(14)
O31C 0.0216(16) 0.0295(15) 0.0291(18) -0.0049(13) -0.0002(13) -0.0010(13)
O32C 0.0297(17) 0.0206(15) 0.0309(18) -0.0018(12) 0.0007(13) -0.0077(13)
O51C 0.052(2) 0.0283(17) 0.0244(19) 0.0043(15) 0.0017(15) -0.0044(15)
O52C 0.052(2) 0.0284(18) 0.034(2) 0.0011(16) -0.0016(15) 0.0017(15)
C1C 0.025(2) 0.024(2) 0.024(3) 0.0004(19) -0.0040(19) -0.0103(19)
C2C 0.021(2) 0.025(2) 0.020(2) -0.0010(17) 0.0001(17) -0.0054(18)
C3C 0.023(2) 0.018(2) 0.022(2) -0.0023(17) -0.0022(17) -0.0057(18)
C4C 0.021(2) 0.028(2) 0.024(3) -0.0020(18) -0.0053(18) -0.0041(19)
C5C 0.023(2) 0.034(3) 0.031(3) -0.003(2) -0.011(2) -0.008(2)
C31C 0.026(2) 0.026(2) 0.013(2) -0.0006(19) -0.0048(17) -0.0010(18)
O3D 0.0282(18) 0.0328(17) 0.047(2) -0.0009(14) -0.0122(15) -0.0114(15)
O11D 0.0237(18) 0.0402(18) 0.0198(17) 0.0058(14) -0.0043(13) -0.0010(14)
O12D 0.0269(19) 0.064(2) 0.032(2) 0.0132(16) -0.0005(14) 0.0016(17)
O31D 0.0255(16) 0.0257(15) 0.0245(18) 0.0054(13) -0.0067(13) 0.0019(13)
O32D 0.0387(19) 0.0313(17) 0.039(2) -0.0118(14) 0.0011(14) -0.0112(15)
O51D 0.0351(19) 0.0360(17) 0.0191(18) 0.0061(14) 0.0003(14) 0.0041(15)
O52D 0.0311(18) 0.0496(19) 0.033(2) 0.0134(16) -0.0022(14) 0.0131(16)
C1D 0.026(3) 0.027(2) 0.030(3) 0.002(2) -0.008(2) -0.007(2)
C2D 0.031(3) 0.039(3) 0.021(3) 0.008(2) -0.0042(19) -0.002(2)
C3D 0.022(2) 0.025(2) 0.025(3) 0.0036(18) -0.0038(18) -0.0006(19)
C4D 0.023(2) 0.029(2) 0.026(3) -0.0009(19) -0.0029(19) 0.003(2)
C5D 0.026(3) 0.034(3) 0.020(3) -0.009(2) -0.001(2) 0.000(2)
C31D 0.030(3) 0.035(3) 0.012(2) -0.009(2) 0.0003(18) 0.0063(19)
O1W 0.035(2) 0.0373(19) 0.048(2) -0.0090(17) -0.0103(17) -0.0007(17)
O2W 0.034(2) 0.0271(19) 0.045(2) -0.0012(17) 0.0061(17) -0.0013(17)
O3W 0.051(2) 0.053(2) 0.065(3) -0.0064(19) -0.003(2) -0.022(2)
O4W 0.064(3) 0.062(3) 0.064(3) -0.022(2) 0.007(2) -0.032(2)
O5W 0.069(3) 0.052(2) 0.108(4) -0.010(2) -0.007(2) -0.032(2)
O6W 0.053(2) 0.051(2) 0.065(3) 0.0046(18) -0.0221(19) -0.0214(19)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O2A 0.9584(3) 0.4209(2) 0.66281(17) 0.0273(10) Uani . . 1.000 O
O3A 0.8658(3) 0.5248(2) 0.78871(16) 0.0250(9) Uani . . 1.000 O
O24A 0.2218(3) 1.1199(3) 0.51304(16) 0.0266(10) Uani . . 1.000 O
O25A 0.4577(3) 0.9378(3) 0.74584(16) 0.0240(9) Uani . . 1.000 O
N9A 0.4700(3) 0.8285(3) 0.64144(18) 0.0191(10) Uani . . 1.000 N
N19A 0.4633(3) 0.7157(3) 0.39567(19) 0.0245(11) Uani . . 1.000 N
C1A 0.7577(4) 0.5568(4) 0.5906(2) 0.0213(12) Uani . . 1.000 C
C2A 0.8350(4) 0.5182(4) 0.6566(2) 0.0206(12) Uani . . 1.000 C
C3A 0.7875(4) 0.5768(4) 0.7245(2) 0.0220(12) Uani . . 1.000 C
C4A 0.6665(4) 0.6807(4) 0.7254(2) 0.0202(12) Uani . . 1.000 C
C5A 0.5925(4) 0.7220(4) 0.6561(2) 0.0205(12) Uani . . 1.000 C
C6A 0.6344(4) 0.6593(4) 0.5909(2) 0.0193(12) Uani . . 1.000 C
C7A 0.5238(4) 0.7097(4) 0.5306(2) 0.0207(12) Uani . . 1.000 C
C8A 0.4355(4) 0.8432(4) 0.5582(2) 0.0197(12) Uani . . 1.000 C
C10A 0.4251(4) 0.9373(4) 0.6794(2) 0.0206(12) Uani . . 1.000 C
C11A 0.3274(4) 1.0592(4) 0.6335(2) 0.0225(14) Uani . . 1.000 C
C12A 0.3631(4) 1.1025(4) 0.5412(2) 0.0234(14) Uani . . 1.000 C
C13A 0.4752(4) 0.9908(4) 0.5099(2) 0.0214(12) Uani . . 1.000 C
C14A 0.5037(4) 1.0012(4) 0.4181(2) 0.0216(12) Uani . . 1.000 C
C15A 0.6363(4) 0.8888(4) 0.4032(2) 0.0255(12) Uani . . 1.000 C
C16A 0.5874(4) 0.7408(4) 0.4402(2) 0.0231(14) Uani . . 1.000 C
C17A 0.4230(4) 0.5938(4) 0.5355(2) 0.0226(12) Uani . . 1.000 C
C18A 0.3468(4) 0.6482(4) 0.4600(2) 0.0264(14) Uani . . 1.000 C
C20A 0.3997(4) 0.8509(4) 0.3404(2) 0.0293(14) Uani . . 1.000 C
C21A 0.3737(4) 0.9740(4) 0.3815(2) 0.0234(12) Uani . . 1.000 C
C22A 0.2453(4) 1.0570(4) 0.3837(2) 0.0275(14) Uani . . 1.000 C
C23A 0.2214(4) 1.1760(4) 0.4275(2) 0.0270(16) Uani . . 1.000 C
C25A 1.0212(5) 0.3744(5) 0.5911(3) 0.0408(17) Uani . . 1.000 C
C26A 0.8182(4) 0.5829(4) 0.8585(2) 0.0291(16) Uani . . 1.000 C
O2B 1.1856(3) -0.3448(3) 0.70410(17) 0.0297(10) Uani . . 1.000 O
O3B 1.0563(3) -0.2334(3) 0.57864(17) 0.0265(9) Uani . . 1.000 O
O24B 0.5135(3) 0.3586(3) 0.84260(17) 0.0307(10) Uani . . 1.000 O
O25B 0.6567(3) 0.1719(3) 0.61176(17) 0.0266(10) Uani . . 1.000 O
N9B 0.7861(3) 0.1370(3) 0.71849(19) 0.0206(11) Uani . . 1.000 N
N19B 0.9400(4) 0.0768(3) 0.9701(2) 0.0248(11) Uani . . 1.000 N
C1B 1.0653(4) -0.1591(4) 0.7739(2) 0.0216(12) Uani . . 1.000 C
C2B 1.0903(4) -0.2232(4) 0.7092(2) 0.0216(14) Uani . . 1.000 C
C3B 1.0186(4) -0.1638(4) 0.6401(2) 0.0206(14) Uani . . 1.000 C
C4B 0.9176(4) -0.0418(4) 0.6372(2) 0.0202(12) Uani . . 1.000 C
C5B 0.8897(4) 0.0173(4) 0.7050(2) 0.0237(14) Uani . . 1.000 C
C6B 0.9639(4) -0.0377(4) 0.7724(2) 0.0197(12) Uani . . 1.000 C
C7B 0.9254(4) 0.0551(4) 0.8328(2) 0.0209(12) Uani . . 1.000 C
C8B 0.7838(4) 0.1533(4) 0.8017(2) 0.0211(12) Uani . . 1.000 C
C10B 0.6687(4) 0.1908(4) 0.6786(2) 0.0224(12) Uani . . 1.000 C
C11B 0.5503(4) 0.2804(4) 0.7223(2) 0.0219(12) Uani . . 1.000 C
C12B 0.5187(4) 0.2303(4) 0.8146(2) 0.0229(12) Uani . . 1.000 C
C13B 0.6363(4) 0.1109(4) 0.8477(2) 0.0187(12) Uani . . 1.000 C
C14B 0.6370(4) 0.0625(4) 0.9400(2) 0.0219(12) Uani . . 1.000 C
C15B 0.7507(4) -0.0706(4) 0.9546(2) 0.0213(12) Uani . . 1.000 C
C16B 0.9025(4) -0.0249(4) 0.9220(2) 0.0228(14) Uani . . 1.000 C
C17B 1.0498(4) 0.1468(4) 0.8311(2) 0.0257(14) Uani . . 1.000 C
C18B 1.0110(5) 0.1969(4) 0.9093(3) 0.0296(16) Uani . . 1.000 C
C20B 0.8090(4) 0.1312(4) 1.0233(2) 0.0281(16) Uani . . 1.000 C
C21B 0.6761(4) 0.1742(4) 0.9782(2) 0.0240(14) Uani . . 1.000 C
C22B 0.5983(5) 0.3020(4) 0.9745(2) 0.0287(16) Uani . . 1.000 C
C23B 0.4684(5) 0.3459(5) 0.9266(3) 0.0374(17) Uani . . 1.000 C
C25B 1.2472(5) -0.4203(4) 0.7761(3) 0.0436(17) Uani . . 1.000 C
C26B 0.9793(4) -0.1777(4) 0.5088(2) 0.0287(14) Uani . . 1.000 C
O3C 0.7371(4) 0.2235(3) 0.26169(18) 0.0284(11) Uani . . 1.000 O
O11C 0.8301(3) 0.5679(3) 0.05305(17) 0.0345(10) Uani . . 1.000 O
O12C 0.6366(3) 0.4629(3) 0.12198(17) 0.0302(10) Uani . . 1.000 O
O31C 0.5080(3) 0.3871(3) 0.31579(16) 0.0279(9) Uani . . 1.000 O
O32C 0.6302(3) 0.5792(3) 0.29166(17) 0.0274(10) Uani . . 1.000 O
O51C 0.7242(3) 0.3342(3) 0.46259(19) 0.0368(11) Uani . . 1.000 O
O52C 0.8231(3) 0.1228(3) 0.43870(18) 0.0407(11) Uani . . 1.000 O
C1C 0.7616(4) 0.4900(4) 0.1194(2) 0.0237(14) Uani . . 1.000 C
C2C 0.8508(4) 0.4376(4) 0.1904(2) 0.0224(12) Uani . . 1.000 C
C3C 0.7665(4) 0.3598(4) 0.2690(2) 0.0209(12) Uani . . 1.000 C
C4C 0.8687(4) 0.3352(4) 0.3349(2) 0.0245(14) Uani . . 1.000 C
C5C 0.8040(4) 0.2518(5) 0.4165(3) 0.0284(16) Uani . . 1.000 C
C31C 0.6214(4) 0.4501(4) 0.2940(2) 0.0223(12) Uani . . 1.000 C
O3D 0.2779(3) 0.8571(3) 0.12479(19) 0.0350(11) Uani . . 1.000 O
O11D 0.2416(3) 0.5201(3) 0.32306(16) 0.0297(10) Uani . . 1.000 O
O12D 0.0693(3) 0.6613(3) 0.25768(18) 0.0455(11) Uani . . 1.000 O
O31D 0.0141(3) 0.8276(3) 0.08866(16) 0.0271(9) Uani . . 1.000 O
O32D 0.0889(3) 0.6074(3) 0.06809(18) 0.0356(11) Uani . . 1.000 O
O51D 0.4587(3) 0.7786(3) -0.10473(18) 0.0334(10) Uani . . 1.000 O
O52D 0.2532(3) 0.8990(3) -0.05697(19) 0.0440(11) Uani . . 1.000 O
C1D 0.1937(5) 0.6004(4) 0.2553(3) 0.0276(16) Uani . . 1.000 C
C2D 0.3017(5) 0.6070(4) 0.1797(2) 0.0323(17) Uani . . 1.000 C
C3D 0.2650(4) 0.7248(4) 0.1064(3) 0.0255(14) Uani . . 1.000 C
C4D 0.3786(4) 0.7026(4) 0.0338(2) 0.0279(14) Uani . . 1.000 C
C5D 0.3535(5) 0.8043(4) -0.0459(3) 0.0274(17) Uani . . 1.000 C
C31D 0.1083(5) 0.7217(5) 0.0864(2) 0.0275(16) Uani . . 1.000 C
O1W 0.5257(4) 0.9778(3) 0.1346(2) 0.0406(11) Uani . . 1.000 O
O2W 0.7622(4) 0.8169(3) 0.2036(2) 0.0381(11) Uani . . 1.000 O
O3W 0.9797(5) -0.0069(4) 0.2626(3) 0.0553(14) Uani . . 1.000 O
O4W 0.4606(4) 0.2307(5) 0.1834(3) 0.0604(17) Uani . . 1.000 O
O5W 0.2342(4) 0.3319(4) 0.0866(3) 0.0740(18) Uani . . 1.000 O
O6W 0.0861(4) 0.1063(3) 0.1002(2) 0.0543(14) Uani . . 1.000 O
H1A 0.78790 0.51430 0.54540 0.0260 Uiso . . 1.000 H
H4A 0.63500 0.72220 0.77090 0.0240 Uiso . . 1.000 H
H8A 0.32750 0.83910 0.55980 0.0240 Uiso . . 1.000 H
H12A 0.40420 1.19680 0.52580 0.0280 Uiso . . 1.000 H
H13A 0.57150 1.00180 0.52600 0.0250 Uiso . . 1.000 H
H14A 0.53180 1.09880 0.39030 0.0260 Uiso . . 1.000 H
H16A 0.67380 0.66780 0.43260 0.0280 Uiso . . 1.000 H
H19A 0.503(4) 0.650(4) 0.364(3) 0.040(11) Uiso . . 1.000 H
H22A 0.16860 1.04070 0.35730 0.0330 Uiso . . 1.000 H
H27A 0.32910 1.14470 0.65510 0.0270 Uiso . . 1.000 H
H28A 0.22500 1.03370 0.64610 0.0270 Uiso . . 1.000 H
H29A 0.66770 0.89970 0.34430 0.0310 Uiso . . 1.000 H
H30A 0.72060 0.90210 0.42880 0.0310 Uiso . . 1.000 H
H31A 0.48140 0.49970 0.53520 0.0270 Uiso . . 1.000 H
H32A 0.35040 0.58460 0.58510 0.0270 Uiso . . 1.000 H
H33A 0.31190 0.56830 0.44420 0.0320 Uiso . . 1.000 H
H34A 0.26130 0.71970 0.46900 0.0320 Uiso . . 1.000 H
H35A 0.46890 0.87450 0.29000 0.0350 Uiso . . 1.000 H
H36A 0.30540 0.83450 0.32550 0.0350 Uiso . . 1.000 H
H37A 0.30040 1.23950 0.40670 0.0330 Uiso . . 1.000 H
H38A 0.12570 1.23370 0.41720 0.0330 Uiso . . 1.000 H
H39A 1.03670 0.45800 0.54630 0.0610 Uiso . . 1.000 H
H40A 0.95420 0.31660 0.57760 0.0610 Uiso . . 1.000 H
H41A 1.11600 0.31650 0.60000 0.0610 Uiso . . 1.000 H
H42A 0.71650 0.56330 0.87960 0.0440 Uiso . . 1.000 H
H43A 0.82270 0.68660 0.84360 0.0440 Uiso . . 1.000 H
H44A 0.88270 0.53850 0.90030 0.0440 Uiso . . 1.000 H
H1B 1.11710 -0.19770 0.81950 0.0260 Uiso . . 1.000 H
H4B 0.86930 -0.00020 0.59050 0.0240 Uiso . . 1.000 H
H8B 0.79180 0.25550 0.80100 0.0250 Uiso . . 1.000 H
H12B 0.41970 0.19410 0.82910 0.0280 Uiso . . 1.000 H
H13B 0.61890 0.02460 0.82980 0.0220 Uiso . . 1.000 H
H14B 0.53730 0.03490 0.96580 0.0260 Uiso . . 1.000 H
H16B 0.97600 -0.11230 0.92970 0.0270 Uiso . . 1.000 H
H19B 1.005(4) 0.036(4) 1.009(3) 0.033(12) Uiso . . 1.000 H
H22B 0.62470 0.36650 1.00220 0.0350 Uiso . . 1.000 H
H27B 0.45730 0.28560 0.69940 0.0260 Uiso . . 1.000 H
H28B 0.57840 0.37900 0.70980 0.0260 Uiso . . 1.000 H
H29B 0.74580 -0.11490 1.01340 0.0250 Uiso . . 1.000 H
H30B 0.72950 -0.14200 0.92660 0.0250 Uiso . . 1.000 H
H31B 1.14750 0.08880 0.82950 0.0310 Uiso . . 1.000 H
H32B 1.05100 0.22910 0.78360 0.0310 Uiso . . 1.000 H
H33B 0.94160 0.28590 0.90180 0.0360 Uiso . . 1.000 H
H34B 1.10080 0.21580 0.92790 0.0360 Uiso . . 1.000 H
H37B 0.39750 0.27380 0.94600 0.0450 Uiso . . 1.000 H
H38B 0.41750 0.43890 0.93590 0.0450 Uiso . . 1.000 H
H39B 1.16760 -0.45120 0.81920 0.0650 Uiso . . 1.000 H
H40B 1.30330 -0.35710 0.79320 0.0650 Uiso . . 1.000 H
H41B 1.31290 -0.50430 0.76520 0.0650 Uiso . . 1.000 H
H42B 1.00920 -0.08330 0.48060 0.0430 Uiso . . 1.000 H
H43B 0.87270 -0.16870 0.52610 0.0430 Uiso . . 1.000 H
H44B 1.00350 -0.24310 0.47190 0.0430 Uiso . . 1.000 H
H71A 0.78670 0.05540 1.07260 0.0340 Uiso . . 1.000 H
H72A 0.83260 0.21480 1.04050 0.0340 Uiso . . 1.000 H
H3C 0.661(5) 0.227(5) 0.254(3) 0.06(2) Uiso . . 1.000 H
H11C 0.913(3) 0.581(3) 0.062(3) 0.065(10) Uiso . . 1.000 H
H21C 0.88840 0.52100 0.20100 0.0270 Uiso . . 1.000 H
H22C 0.93730 0.37220 0.17470 0.0270 Uiso . . 1.000 H
H41C 0.96360 0.28250 0.31730 0.0290 Uiso . . 1.000 H
H42C 0.88950 0.42920 0.34080 0.0290 Uiso . . 1.000 H
H51C 0.702(6) 0.280(6) 0.513(4) 0.11(2) Uiso . . 1.000 H
H3D 0.200(7) 0.900(6) 0.113(4) 0.081(12) Uiso . . 1.000 H
H11D 0.340(5) 0.482(4) 0.313(3) 0.047(14) Uiso . . 1.000 H
H21D 0.31130 0.51370 0.16440 0.0380 Uiso . . 1.000 H
H22D 0.39930 0.61900 0.19260 0.0380 Uiso . . 1.000 H
H41D 0.47750 0.71160 0.04610 0.0330 Uiso . . 1.000 H
H42D 0.37950 0.60360 0.02760 0.0330 Uiso . . 1.000 H
H51D 0.438(6) 0.844(5) -0.155(4) 0.085(19) Uiso . . 1.000 H
H11W 0.451(5) 0.926(4) 0.133(3) 0.039(14) Uiso . . 1.000 H
H12W 0.597(5) 0.919(5) 0.163(3) 0.059(17) Uiso . . 1.000 H
H21W 0.840(5) 0.814(5) 0.176(3) 0.044(17) Uiso . . 1.000 H
H22W 0.738(7) 0.742(7) 0.236(4) 0.081(16) Uiso . . 1.000 H
H31W 0.982(5) -0.100(6) 0.261(4) 0.090(15) Uiso . . 1.000 H
H32W 0.905(4) 0.065(4) 0.262(2) 0.074(12) Uiso . . 1.000 H
H41W 0.481(4) 0.151(4) 0.168(3) 0.072(10) Uiso . . 1.000 H
H42W 0.516(4) 0.304(4) 0.170(3) 0.075(10) Uiso . . 1.000 H
H51W 0.307(3) 0.299(3) 0.1180(18) 0.064(10) Uiso . . 1.000 H
H52W 0.187(3) 0.421(3) 0.081(2) 0.060(12) Uiso . . 1.000 H
H61W 0.136(3) 0.182(3) 0.0957(19) 0.070(13) Uiso . . 1.000 H
H62W 0.084(3) 0.070(3) 0.152(2) 0.074(10) Uiso . . 1.000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O2A C2A . . 1.368(5) no
O2A C25A . . 1.422(6) no
O3A C3A . . 1.364(4) no
O3A C26A . . 1.426(4) no
O24A C12A . . 1.435(5) no
O24A C23A . . 1.434(4) no
O25A C10A . . 1.225(4) no
O2B C25B . . 1.428(6) no
O2B C2B . . 1.376(5) no
O3B C3B . . 1.360(5) no
O3B C26B . . 1.439(4) no
O24B C23B . . 1.415(6) no
O24B C12B . . 1.431(5) no
O25B C10B . . 1.228(4) no
O3C C3C . . 1.425(5) no
O11C C1C . . 1.325(4) no
O12C C1C . . 1.213(5) no
O31C C31C . . 1.250(5) no
O32C C31C . . 1.256(5) no
O51C C5C . . 1.326(6) no
O52C C5C . . 1.209(6) no
O3C H3C . . 0.73(5) no
O11C H11C . . 0.84(3) no
O51C H51C . . 0.90(6) no
O3D C3D . . 1.419(5) no
O11D C1D . . 1.330(6) no
O12D C1D . . 1.212(5) no
O31D C31D . . 1.248(6) no
O32D C31D . . 1.267(6) no
O51D C5D . . 1.329(6) no
O52D C5D . . 1.207(5) no
O3D H3D . . 0.81(6) no
O11D H11D . . 0.94(5) no
O51D H51D . . 0.96(6) no
O1W H11W . . 0.92(4) no
O1W H12W . . 0.92(5) no
N9A C10A . . 1.353(5) no
N9A C5A . . 1.424(5) no
N9A C8A . . 1.480(4) no
N19A C18A . . 1.510(5) no
N19A C16A . . 1.551(5) no
N19A C20A . . 1.516(5) no
O2W H21W . . 0.80(5) no
O2W H22W . . 0.83(7) no
N19A H19A . . 0.93(4) no
N9B C10B . . 1.345(5) no
N9B C5B . . 1.432(5) no
N9B C8B . . 1.470(5) no
N19B C18B . . 1.511(6) no
N19B C16B . . 1.537(5) no
N19B C20B . . 1.508(5) no
O3W H31W . . 0.91(6) no
O3W H32W . . 0.91(4) no
N19B H19B . . 0.94(4) no
O4W H42W . . 0.90(4) no
O4W H41W . . 0.86(4) no
O5W H51W . . 0.90(3) no
O5W H52W . . 0.90(3) no
O6W H61W . . 0.90(3) no
O6W H62W . . 0.87(3) no
C1A C2A . . 1.378(5) no
C1A C6A . . 1.397(5) no
C2A C3A . . 1.400(5) no
C3A C4A . . 1.391(5) no
C4A C5A . . 1.408(5) no
C5A C6A . . 1.377(5) no
C6A C7A . . 1.513(5) no
C7A C16A . . 1.540(5) no
C7A C8A . . 1.559(5) no
C7A C17A . . 1.540(5) no
C8A C13A . . 1.530(5) no
C10A C11A . . 1.511(5) no
C11A C12A . . 1.529(5) no
C12A C13A . . 1.521(5) no
C13A C14A . . 1.535(5) no
C14A C21A . . 1.522(5) no
C14A C15A . . 1.548(5) no
C15A C16A . . 1.522(5) no
C17A C18A . . 1.514(5) no
C20A C21A . . 1.501(5) no
C21A C22A . . 1.332(5) no
C22A C23A . . 1.497(5) no
C1A H1A . . 0.9500 no
C4A H4A . . 0.9500 no
C8A H8A . . 1.0000 no
C11A H28A . . 0.9900 no
C11A H27A . . 0.9900 no
C12A H12A . . 1.0000 no
C13A H13A . . 1.0000 no
C14A H14A . . 1.0000 no
C15A H29A . . 0.9900 no
C15A H30A . . 0.9900 no
C16A H16A . . 1.0000 no
C17A H31A . . 0.9900 no
C17A H32A . . 0.9900 no
C18A H34A . . 0.9900 no
C18A H33A . . 0.9900 no
C20A H36A . . 0.9900 no
C20A H35A . . 0.9900 no
C22A H22A . . 0.9500 no
C23A H37A . . 0.9900 no
C23A H38A . . 0.9900 no
C25A H39A . . 0.9800 no
C25A H41A . . 0.9800 no
C25A H40A . . 0.9800 no
C26A H43A . . 0.9800 no
C26A H44A . . 0.9800 no
C26A H42A . . 0.9800 no
C1B C2B . . 1.373(5) no
C1B C6B . . 1.389(5) no
C2B C3B . . 1.405(5) no
C3B C4B . . 1.390(5) no
C4B C5B . . 1.391(5) no
C5B C6B . . 1.389(5) no
C6B C7B . . 1.502(5) no
C7B C16B . . 1.532(5) no
C7B C8B . . 1.583(5) no
C7B C17B . . 1.545(5) no
C8B C13B . . 1.521(5) no
C10B C11B . . 1.514(5) no
C11B C12B . . 1.531(5) no
C12B C13B . . 1.531(5) no
C13B C14B . . 1.537(5) no
C14B C21B . . 1.506(5) no
C14B C15B . . 1.535(5) no
C15B C16B . . 1.512(5) no
C17B C18B . . 1.510(6) no
C20B C21B . . 1.506(5) no
C21B C22B . . 1.330(6) no
C22B C23B . . 1.511(6) no
C1B H1B . . 0.9500 no
C4B H4B . . 0.9500 no
C8B H8B . . 1.0000 no
C11B H28B . . 0.9900 no
C11B H27B . . 0.9900 no
C12B H12B . . 1.0000 no
C13B H13B . . 1.0000 no
C14B H14B . . 1.0000 no
C15B H30B . . 0.9900 no
C15B H29B . . 0.9900 no
C16B H16B . . 1.0000 no
C17B H31B . . 0.9900 no
C17B H32B . . 0.9900 no
C18B H34B . . 0.9900 no
C18B H33B . . 0.9900 no
C20B H72A . . 0.9900 no
C20B H71A . . 0.9900 no
C22B H22B . . 0.9500 no
C23B H38B . . 0.9900 no
C23B H37B . . 0.9900 no
C25B H41B . . 0.9800 no
C25B H39B . . 0.9800 no
C25B H40B . . 0.9800 no
C26B H42B . . 0.9800 no
C26B H43B . . 0.9800 no
C26B H44B . . 0.9800 no
C1C C2C . . 1.519(5) no
C2C C3C . . 1.527(5) no
C3C C31C . . 1.550(5) no
C3C C4C . . 1.537(5) no
C4C C5C . . 1.513(6) no
C2C H21C . . 0.9900 no
C2C H22C . . 0.9900 no
C4C H42C . . 0.9900 no
C4C H41C . . 0.9900 no
C1D C2D . . 1.500(6) no
C2D C3D . . 1.521(6) no
C3D C4D . . 1.533(6) no
C3D C31D . . 1.545(6) no
C4D C5D . . 1.504(6) no
C2D H21D . . 0.9900 no
C2D H22D . . 0.9900 no
C4D H42D . . 0.9900 no
C4D H41D . . 0.9900 no