#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/50/4115095.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_4115095
loop_
_publ_author_name
'Patrick Amrhein'
'Alexander Shivanyuk'
'Darren W. Johnson'
'Julius Rebek'
_publ_contact_author
;
Julius Rebek, Jr.
Skaggs Institute for Chemical Biology (MB26)
The Scripps Research Institute
10550 N. Torrey Pines Road
La Jolla, CA  92037
;
_publ_contact_author_email       jrebek@scripps.edu
_publ_contact_author_fax         858-784-2876
_publ_contact_author_phone       858-784-2250
_publ_section_title
;
 Metal-Switching and Self-Inclusion of Functional Cavitands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10349
_journal_page_last               10358
_journal_paper_doi               10.1021/ja0204269
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C94.25 H48 N8 O25.6 P2'
_chemical_formula_weight         1763.95
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.817(4)
_cell_length_b                   29.334(6)
_cell_length_c                   17.757(4)
_cell_measurement_reflns_used    11540
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      44.49
_cell_measurement_theta_min      3.38
_cell_volume                     10060(4)
_computing_cell_refinement
;
SMART (Siemens, 1995), SAINT (Siemens, 1995)
;
_computing_data_reduction
;
SAINT (Siemens, 1995), XPREP (Siemens, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  '3 circle diffractometer'
_diffrn_measurement_method
;
omega scans with profile analysis
;
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11540
_diffrn_reflns_theta_full        44.49
_diffrn_reflns_theta_max         44.49
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             3617
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      2.035
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4085
_refine_ls_wR_factor_ref         0.4256
_reflns_number_gt                2976
_reflns_number_total             3523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0204269_2.cif
_cod_data_source_block           pphos
_cod_original_formula_sum        'C94.25 H48 N8 O25.60 P2'
_cod_database_code               4115095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1 O -0.8087(3) 0.8744(2) -0.0377(4) 0.0955(18) Uani 1 1 d .
O2 O -1.1632(3) 0.8860(2) -0.0656(3) 0.0889(17) Uani 1 1 d .
O3 O -0.9177(3) 0.8783(2) 0.0340(3) 0.1048(19) Uani 1 1 d .
O4 O -0.7567(3) 0.88675(19) -0.2862(3) 0.0923(18) Uani 1 1 d .
C5 C -0.9265(4) 0.7983(4) 0.0291(5) 0.087(3) Uani 1 1 d .
H5A H -0.9604 0.8001 0.0577 0.104 Uiso 1 1 calc R
O6 O -1.0823(4) 0.7290(2) 0.0125(4) 0.129(2) Uani 1 1 d .
N7 N -0.8375(4) 0.7093(3) -0.0595(6) 0.102(2) Uani 1 1 d .
H7A H -0.8483 0.6870 -0.0330 0.122 Uiso 1 1 calc R
C8 C -1.1859(4) 0.8455(3) -0.1014(6) 0.083(2) Uani 1 1 d .
C9 C -1.1741(4) 0.8049(3) -0.0591(5) 0.086(2) Uani 1 1 d .
H9A H -1.1481 0.8051 -0.0086 0.104 Uiso 1 1 calc R
C10 C -0.7872(4) 0.8787(3) -0.1638(7) 0.087(3) Uani 1 1 d .
H10A H -0.7586 0.8533 -0.1529 0.104 Uiso 1 1 calc R
C11 C -1.0973(5) 0.9011(3) -0.0689(5) 0.082(2) Uani 1 1 d .
C12 C -1.0915(5) 0.9378(3) -0.1150(5) 0.090(2) Uani 1 1 d .
C13 C -1.2011(4) 0.7648(4) -0.0924(7) 0.102(3) Uani 1 1 d .
N14 N -0.9394(4) 0.7164(3) 0.0285(5) 0.113(3) Uani 1 1 d .
H14A H -0.9828 0.7127 0.0088 0.135 Uiso 1 1 calc R
N15 N -1.2652(5) 0.7241(3) -0.2082(5) 0.123(3) Uani 1 1 d .
H15A H -1.2512 0.7162 -0.2488 0.148 Uiso 1 1 calc R
C16 C -0.8538(5) 0.7525(4) -0.0370(5) 0.091(3) Uani 1 1 d .
C17 C -0.8230(4) 0.7917(4) -0.0522(5) 0.091(3) Uani 1 1 d .
H17A H -0.7874 0.7903 -0.0784 0.109 Uiso 1 1 calc R
C18 C -0.8380(5) 0.9389(3) -0.2526(6) 0.092(3) Uani 1 1 d .
C19 C -0.8613(5) 0.9343(4) -0.1233(7) 0.100(3) Uani 1 1 d .
C20 C -0.7952(4) 0.8998(3) -0.2323(6) 0.081(2) Uani 1 1 d .
O21 O -1.3306(4) 0.7005(3) -0.1229(6) 0.138(3) Uani 1 1 d .
C22 C -0.9651(5) 0.9348(3) -0.0636(6) 0.095(3) Uani 1 1 d .
C23 C -0.8969(5) 0.8365(4) 0.0088(5) 0.083(2) Uani 1 1 d .
C24 C -1.0399(5) 0.8811(3) -0.0190(4) 0.080(2) Uani 1 1 d .
H24A H -1.0458 0.8569 0.0127 0.095 Uiso 1 1 calc R
C25 C -0.8918(5) 0.9533(3) -0.0587(5) 0.103(3) Uani 1 1 d .
H25A H -0.8627 0.9424 -0.0099 0.124 Uiso 1 1 calc R
C26 C -0.9758(6) 0.8978(3) -0.0176(5) 0.093(3) Uani 1 1 d .
O27 O -0.7858(4) 0.7258(3) -0.1550(5) 0.143(3) Uani 1 1 d .
C28 C -0.9058(5) 0.7565(4) 0.0068(6) 0.102(3) Uani 1 1 d .
C29 C -1.2517(4) 0.8054(4) -0.2091(5) 0.092(3) Uani 1 1 d .
H29A H -1.2792 0.8057 -0.2590 0.110 Uiso 1 1 calc R
N30 N -1.1946(4) 0.7230(3) -0.0499(5) 0.101(2) Uani 1 1 d .
H30A H -1.2303 0.7055 -0.0577 0.121 Uiso 1 1 calc R
C31 C -0.8697(4) 0.9542(3) -0.1949(7) 0.087(2) Uani 1 1 d .
H31A H -0.8984 0.9796 -0.2054 0.105 Uiso 1 1 calc R
C32 C -1.2396(5) 0.7648(4) -0.1707(6) 0.097(3) Uani 1 1 d .
C33 C -1.1508(5) 0.9605(2) -0.1689(5) 0.097(3) Uani 1 1 d .
H33B H -1.1920 0.9531 -0.1493 0.117 Uiso 1 1 calc R
C34 C -1.2250(4) 0.8450(3) -0.1769(5) 0.079(2) Uani 1 1 d .
C35 C -1.0235(7) 0.9531(3) -0.1102(5) 0.107(3) Uani 1 1 d .
H35A H -1.0175 0.9777 -0.1411 0.128 Uiso 1 1 calc R
C36 C -0.8213(5) 0.8948(4) -0.1098(6) 0.090(3) Uani 1 1 d .
C37 C -0.8442(5) 0.8348(4) -0.0289(5) 0.092(3) Uani 1 1 d .
O38 O -0.8430(4) 0.6805(3) 0.0920(5) 0.194(4) Uani 1 1 d .
C39 C -0.8073(6) 0.6976(3) -0.1168(8) 0.100(3) Uani 1 1 d .
C40 C -0.9509(6) 0.6474(4) 0.0982(8) 0.151(4) Uiso 1 1 d .
C41 C -1.2152(8) 1.0339(4) -0.2077(9) 0.186(6) Uani 1 1 d .
H41A H -1.2098 1.0665 -0.2045 0.279 Uiso 1 1 calc R
H41B H -1.2505 1.0248 -0.1817 0.279 Uiso 1 1 calc R
H41C H -1.2282 1.0250 -0.2610 0.279 Uiso 1 1 calc R
C42 C -0.8905(6) 1.0061(3) -0.0562(6) 0.126(4) Uani 1 1 d .
H42A H -0.9167 1.0180 -0.1050 0.151 Uiso 1 1 calc R
H42B H -0.9123 1.0166 -0.0157 0.151 Uiso 1 1 calc R
C43 C -1.1470(6) 1.0112(3) -0.1697(7) 0.143(4) Uani 1 1 d .
H43A H -1.1118 1.0203 -0.1969 0.171 Uiso 1 1 calc R
H43B H -1.1326 1.0221 -0.1169 0.171 Uiso 1 1 calc R
C44 C -0.7977(4) 0.6496(3) -0.1306(6) 0.114(3) Uiso 1 1 d .
C45 C -0.9066(6) 0.6849(4) 0.0777(7) 0.134(4) Uani 1 1 d .
C47 C -1.1397(7) 0.7090(3) -0.0005(8) 0.121(4) Uani 1 1 d .
C48 C -1.1465(6) 0.6680(4) 0.0451(7) 0.142(4) Uiso 1 1 d .
C49 C -1.3113(7) 0.6964(4) -0.1832(10) 0.146(4) Uani 1 1 d .
C51 C -0.8167(6) 1.0241(4) -0.0413(7) 0.162(5) Uani 1 1 d .
H51A H -0.8174 1.0568 -0.0430 0.243 Uiso 1 1 calc R
H51B H -0.7943 1.0126 -0.0802 0.243 Uiso 1 1 calc R
H51C H -0.7916 1.0142 0.0087 0.243 Uiso 1 1 calc R
C59 C -1.3433(7) 0.6572(5) -0.2464(9) 0.180(5) Uiso 1 1 d .
C80 C -1.5144(11) 0.7499(7) -0.2830(13) 0.112(7) Uiso 0.38 1 d PD
C100 C -0.9723(8) 0.8392(5) -0.2793(9) 0.168(5) Uiso 1 1 d .
C101 C -0.9641(9) 0.7999(6) -0.3179(12) 0.206(6) Uiso 1 1 d .
C102 C -0.975(2) 0.7695(15) -0.280(3) 0.240(16) Uiso 0.50 1 d P
C103 C -1.0000 0.855(2) -0.2500 0.21(2) Uiso 0.50 2 d SP
C310 C -1.3956(9) 0.6261(6) -0.2197(11) 0.157(5) Uiso 0.75 1 d P
P310 P -1.4279(5) 0.6592(4) -0.2215(7) 0.118(3) Uiso 0.25 1 d P
O310 O -1.463(2) 0.7146(14) -0.275(3) 0.236(18) Uiso 0.25 1 d PD
C311 C -1.543(2) 0.7941(14) -0.253(3) 0.150(15) Uiso 0.25 1 d PD
O311 O -1.4568(13) 0.6552(9) -0.1502(17) 0.137(8) Uiso 0.25 1 d P
O312 O -1.4375(15) 0.6202(9) -0.2751(19) 0.140(8) Uiso 0.25 1 d P
C312 C -1.4683(18) 0.5716(13) -0.251(3) 0.135(13) Uiso 0.25 1 d P
C320 C -1.1791(14) 0.6324(7) 0.0145(16) 0.189(8) Uiso 0.75 1 d P
P320 P -1.1465(8) 0.6288(4) -0.0085(9) 0.133(4) Uiso 0.25 1 d P
O320 O -1.2069(12) 0.6259(7) -0.0454(16) 0.110(6) Uiso 0.25 1 d P
O321 O -1.1209(14) 0.5887(9) 0.0437(18) 0.143(8) Uiso 0.25 1 d PD
O322 O -1.082(3) 0.6310(15) -0.037(3) 0.234(17) Uiso 0.25 1 d P
C322 C -1.009(2) 0.6217(13) -0.029(3) 0.136(12) Uiso 0.25 1 d P
C323 C -1.162(3) 0.582(3) 0.107(3) 0.26(3) Uiso 0.25 1 d PD
C324 C -1.126(2) 0.5519(15) 0.177(3) 0.141(13) Uiso 0.25 1 d PD
C330 C -0.8287(12) 0.6195(7) -0.0991(14) 0.194(7) Uiso 0.75 1 d P
P330 P -0.8502(7) 0.6359(4) -0.2195(9) 0.144(4) Uiso 0.25 1 d P
O330 O -0.913(2) 0.6663(12) -0.237(3) 0.196(13) Uiso 0.25 1 d P
O331 O -0.809(2) 0.6356(14) -0.286(3) 0.210(15) Uiso 0.25 1 d P
C331 C -0.919(2) 0.7151(15) -0.285(3) 0.144(14) Uiso 0.25 1 d P
C332 C -0.960(2) 0.7347(14) -0.321(3) 0.129(12) Uiso 0.25 1 d P
O332 O -0.8746(17) 0.5940(12) -0.208(2) 0.179(12) Uiso 0.25 1 d P
C333 C -0.910(2) 0.5646(15) -0.275(3) 0.140(13) Uiso 0.25 1 d PD
C335 C -0.8861(14) 0.6083(8) -0.1256(16) 0.162(8) Uiso 0.50 1 d PD
C336 C -0.892(13) 0.516(4) -0.245(15) 0.56(13) Uiso 0.25 1 d PD
C340 C -0.9109(19) 0.6349(13) 0.195(2) 0.169(12) Uiso 0.38 1 d P
P340 P -0.9439(12) 0.6059(8) 0.0316(15) 0.233(8) Uiso 0.25 1 d PD
O341 O -0.901(3) 0.615(2) -0.043(2) 0.29(2) Uiso 0.25 1 d PD
C341 C -0.9759(14) 0.6467(9) 0.1880(17) 0.131(8) Uiso 0.38 1 d P
C342 C -0.9125(17) 0.6094(13) 0.149(2) 0.107(10) Uiso 0.25 1 d PD
O342 O -0.908(7) 0.568(2) 0.098(3) 0.50(7) Uiso 0.25 1 d PD
O400 O -0.851(2) 0.5209(14) 0.083(3) 0.371(19) Uiso 0.50 1 d P
O401 O -1.5582(8) 0.7642(6) -0.2175(9) 0.212(5) Uiso 0.75 1 d P
O402 O -1.1141(16) 0.5218(11) 0.127(2) 0.297(13) Uiso 0.50 1 d P
O403 O -0.929(3) 0.6443(16) -0.345(3) 0.275(19) Uiso 0.30 1 d P
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'
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
C37 O1 C36 118.5(5) . .
C8 O2 C11 118.0(5) . .
C23 O3 C26 113.6(5) . .
C34 O4 C20 115.8(5) 2_354 .
C23 C5 C28 119.0(9) . .
C39 N7 C16 128.8(9) . .
O2 C8 C34 120.6(8) . .
O2 C8 C9 119.3(9) . .
C34 C8 C9 119.9(9) . .
C13 C9 C8 119.8(10) . .
C20 C10 C36 119.8(9) . .
C12 C11 O2 118.6(9) . .
C12 C11 C24 122.7(8) . .
O2 C11 C24 118.3(9) . .
C11 C12 C35 114.9(8) . .
C11 C12 C33 124.9(9) . .
C35 C12 C33 120.2(10) . .
C9 C13 C32 119.4(8) . .
C9 C13 N30 121.8(11) . .
C32 C13 N30 118.7(10) . .
C45 N14 C28 123.5(7) . .
C49 N15 C32 123.2(9) . .
C17 C16 N7 124.9(11) . .
C17 C16 C28 116.7(10) . .
N7 C16 C28 118.4(11) . .
C16 C17 C37 121.4(10) . .
C31 C18 C20 114.5(8) . .
C31 C18 C33 123.4(10) . 2_354
C20 C18 C33 122.1(10) . 2_354
C31 C19 C36 117.3(9) . .
C31 C19 C25 123.8(10) . .
C36 C19 C25 118.9(11) . .
C10 C20 O4 121.4(9) . .
C10 C20 C18 122.9(8) . .
O4 C20 C18 115.5(9) . .
C35 C22 C26 116.0(9) . .
C35 C22 C25 123.7(11) . .
C26 C22 C25 120.3(10) . .
C5 C23 C37 121.8(9) . .
C5 C23 O3 117.7(10) . .
C37 C23 O3 120.2(10) . .
C26 C24 C11 119.0(8) . .
C19 C25 C22 111.1(6) . .
C19 C25 C42 112.5(8) . .
C22 C25 C42 111.3(8) . .
C24 C26 C22 122.0(8) . .
C24 C26 O3 119.1(10) . .
C22 C26 O3 118.8(10) . .
C5 C28 C16 121.9(9) . .
C5 C28 N14 117.5(11) . .
C16 C28 N14 120.6(11) . .
C34 C29 C32 121.9(9) . .
C47 N30 C13 126.1(8) . .
C19 C31 C18 124.2(9) . .
C29 C32 N15 119.9(10) . .
C29 C32 C13 118.9(8) . .
N15 C32 C13 121.2(10) . .
C43 C33 C12 114.6(8) . .
C43 C33 C18 114.2(7) . 2_354
C12 C33 C18 109.7(6) . 2_354
C29 C34 C8 120.0(8) . .
C29 C34 O4 121.2(9) . 2_354
C8 C34 O4 118.2(8) . 2_354
C22 C35 C12 125.4(9) . .
C10 C36 O1 118.8(10) . .
C10 C36 C19 121.0(9) . .
O1 C36 C19 119.7(10) . .
C23 C37 O1 119.3(10) . .
C23 C37 C17 118.9(9) . .
O1 C37 C17 121.5(10) . .
O27 C39 N7 121.9(9) . .
O27 C39 C44 119.7(13) . .
N7 C39 C44 118.4(11) . .
C45 C40 C342 116.0(15) . .
C45 C40 P340 102.2(12) . .
C342 C40 P340 78(2) . .
C45 C40 C340 103.3(14) . .
C342 C40 C340 38.4(16) . .
P340 C40 C340 115.9(17) . .
C45 C40 C341 121.5(12) . .
C342 C40 C341 70.2(19) . .
P340 C40 C341 133.7(14) . .
C340 C40 C341 43.5(14) . .
C51 C42 C25 111.2(9) . .
C33 C43 C41 113.6(10) . .
C330 C44 C39 120.4(14) . .
C330 C44 P330 89.3(13) . .
C39 C44 P330 107.7(7) . .
O38 C45 N14 122.1(8) . .
O38 C45 C40 119.8(11) . .
N14 C45 C40 116.1(10) . .
O6 C47 N30 124.3(8) . .
O6 C47 C48 118.1(12) . .
N30 C47 C48 117.6(11) . .
O6 C47 P320 120.9(8) . .
N30 C47 P320 104.3(9) . .
C48 C47 P320 37.6(7) . .
C320 C48 C47 122.1(16) . .
C320 C48 P320 34.5(12) . .
C47 C48 P320 105.4(11) . .
O21 C49 N15 126.1(11) . .
O21 C49 C59 121.5(15) . .
N15 C49 C59 112.3(15) . .
C310 C59 C49 113.1(14) . .
C310 C59 P310 39.1(7) . .
C49 C59 P310 92.6(11) . .
C80 C80 O310 74(3) 2_254 .
C80 C80 O401 75(2) 2_254 2_254
O310 C80 O401 63(2) . 2_254
C80 C80 C311 78(2) 2_254 .
O310 C80 C311 151(3) . .
O401 C80 C311 101(2) 2_254 .
C80 C80 O310 60.1(19) 2_254 2_254
O310 C80 O310 76(4) . 2_254
O401 C80 O310 126(2) 2_254 2_254
C311 C80 O310 98(3) . 2_254
C80 C80 O401 61(2) 2_254 .
O310 C80 O401 126(3) . .
O401 C80 O401 125.5(16) 2_254 .
C311 C80 O401 42(2) . .
O310 C80 O401 56.2(19) 2_254 .
C80 C80 C311 60.7(18) 2_254 2_254
O310 C80 C311 96(3) . 2_254
O401 C80 C311 40.7(17) 2_254 2_254
C311 C80 C311 61(4) . 2_254
O310 C80 C311 120(3) 2_254 2_254
O401 C80 C311 88(2) . 2_254
C103 C100 C101 146(4) . .
C103 C100 C100 29(4) . 2_354
C101 C100 C100 118.7(12) . 2_354
C102 C101 C100 107(3) . .
C102 C101 C332 43(2) . .
C100 C101 C332 150(2) . .
C101 C102 C332 101(4) . .
C101 C102 C102 127(3) . 2_354
C332 C102 C102 127(3) . 2_354
C101 C102 C331 115(3) . .
C332 C102 C331 32(2) . .
C102 C102 C331 118(3) 2_354 .
C100 C103 C100 122(7) 2_354 .
O312 C310 P310 79.2(19) . .
O312 C310 C59 104(2) . .
P310 C310 C59 84.3(13) . .
C310 P310 O312 50.1(12) . .
C310 P310 O311 102.9(16) . .
O312 P310 O311 117.6(16) . .
C310 P310 C59 56.5(11) . .
O312 P310 C59 79.1(13) . .
O311 P310 C59 138.0(13) . .
C310 P310 O310 149(2) . .
O312 P310 O310 111(2) . .
O311 P310 O310 108.3(18) . .
C59 P310 O310 99.2(15) . .
C80 O310 O401 60.6(18) . 2_254
C80 O310 C80 45.7(18) . 2_254
O401 O310 C80 64.0(17) 2_254 2_254
C80 O310 P310 146(4) . .
O401 O310 P310 140(3) 2_254 .
C80 O310 P310 111(3) 2_254 .
O401 C311 C80 73(2) . .
O401 C311 C311 110(4) . 2_254
C80 C311 C311 65(2) . 2_254
O401 C311 C80 57.8(19) . 2_254
C80 C311 C80 41.4(16) . 2_254
C311 C311 C80 53.8(18) 2_254 2_254
C310 O312 P310 50.7(15) . .
C310 O312 C312 99(3) . .
P310 O312 C312 121(3) . .
C312 C312 O312 115.9(19) 2_254 .
P320 C320 O320 77(3) . .
P320 C320 C48 86(2) . .
O320 C320 C48 130(3) . .
P320 C320 O321 61(2) . .
O320 C320 O321 109(3) . .
C48 C320 O321 103.8(19) . .
C320 P320 O320 61(2) . .
C320 P320 O322 167(3) . .
O320 P320 O322 129(3) . .
C320 P320 C48 59(2) . .
O320 P320 C48 104.7(15) . .
O322 P320 C48 108(2) . .
C320 P320 O321 89(2) . .
O320 P320 O321 115.1(16) . .
O322 P320 O321 93(2) . .
C48 P320 O321 104.9(16) . .
C320 P320 C47 83.5(19) . .
O320 P320 C47 97.8(12) . .
O322 P320 C47 86.3(18) . .
C48 P320 C47 37.0(6) . .
O321 P320 C47 137.1(14) . .
C320 O320 P320 42.0(17) . .
P320 O321 C323 113(3) . .
P320 O321 C320 29.4(11) . .
C323 O321 C320 84(2) . .
C322 O322 P320 152(4) . .
O322 C322 P340 141(4) . .
O321 C323 C324 115(4) . .
O402 C324 C323 88(4) . .
C335 C330 C44 122(2) . .
C335 C330 O341 55.0(19) . .
C44 C330 O341 139(2) . .
C335 C330 P330 72.8(18) . .
C44 C330 P330 54.1(11) . .
O341 C330 P330 122(2) . .
O332 P330 O330 105(2) . .
O332 P330 O331 112(2) . .
O330 P330 O331 113(2) . .
O332 P330 C44 103.3(18) . .
O330 P330 C44 110.6(18) . .
O331 P330 C44 112.2(17) . .
O332 P330 C335 48.3(18) . .
O330 P330 C335 89(2) . .
O331 P330 C335 155.3(18) . .
C44 P330 C335 67.0(10) . .
O332 P330 C330 68.8(19) . .
O330 P330 C330 108(2) . .
O331 P330 C330 136.5(18) . .
C44 P330 C330 36.5(7) . .
C335 P330 C330 32.1(8) . .
P330 O330 C331 125(3) . .
C332 C331 O330 135(5) . .
C332 C331 C102 40(3) . .
O330 C331 C102 130(4) . .
C331 C332 C102 109(5) . .
C331 C332 C101 123(4) . .
C102 C332 C101 37(2) . .
P330 O332 C333 121(3) . .
P330 O332 C335 92(2) . .
C333 O332 C335 138(3) . .
O332 C333 C336 103(10) . .
C330 C335 O341 87(3) . .
C330 C335 O332 97(3) . .
O341 C335 O332 172(3) . .
C330 C335 P330 75.1(19) . .
O341 C335 P330 148(3) . .
O332 C335 P330 39.8(15) . .
C342 C340 C341 104(4) . .
C342 C340 C40 59(3) . .
C341 C340 C40 68(2) . .
C322 P340 O342 148(5) . .
C322 P340 C40 95(2) . .
O342 P340 C40 94(3) . .
C322 P340 O341 84(3) . .
O342 P340 O341 116(5) . .
C40 P340 O341 122(2) . .
C322 P340 C342 135(2) . .
O342 P340 C342 48(2) . .
C40 P340 C342 46.9(13) . .
O341 P340 C342 132(3) . .
C335 O341 P340 155(4) . .
C335 O341 C330 37.6(13) . .
P340 O341 C330 162(4) . .
C340 C341 C40 68(2) . .
C340 C341 C342 34.3(19) . .
C40 C341 C342 48.8(14) . .
C340 C342 C40 83(3) . .
C340 C342 O342 168(4) . .
C40 C342 O342 109(3) . .
C340 C342 C341 42(3) . .
C40 C342 C341 61.0(16) . .
O342 C342 C341 143(6) . .
C340 C342 P340 138(3) . .
C40 C342 P340 55.5(15) . .
O342 C342 P340 53.6(18) . .
C341 C342 P340 108.9(19) . .
C342 O342 P340 79(3) . .
C311 O401 C80 82(2) . 2_254
C311 O401 O310 124(2) . 2_254
C80 O401 O310 56.5(12) 2_254 2_254
C311 O401 C80 64.7(16) . .
C80 O401 C80 43.8(15) 2_254 .
O310 O401 C80 59.8(18) 2_254 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C37 1.383(10) .
O1 C36 1.386(10) .
O2 C8 1.375(10) .
O2 C11 1.394(10) .
O3 C23 1.398(9) .
O3 C26 1.421(10) .
O4 C34 1.399(9) 2_354
O4 C20 1.404(9) .
C5 C23 1.352(11) .
C5 C28 1.377(12) .
O6 C47 1.254(12) .
N7 C39 1.335(13) .
N7 C16 1.390(11) .
C8 C34 1.389(12) .
C8 C9 1.398(11) .
C9 C13 1.371(12) .
C10 C20 1.341(11) .
C10 C36 1.374(12) .
C11 C12 1.373(11) .
C11 C24 1.404(11) .
C12 C35 1.406(13) .
C12 C33 1.494(12) .
C13 C32 1.428(13) .
C13 N30 1.429(11) .
N14 C45 1.336(12) .
N14 C28 1.447(11) .
N15 C49 1.369(18) .
N15 C32 1.406(12) .
C16 C17 1.356(12) .
C16 C28 1.428(13) .
C17 C37 1.423(12) .
C18 C31 1.391(11) .
C18 C20 1.425(12) .
C18 C33 1.502(12) 2_354
C19 C31 1.376(12) .
C19 C36 1.393(12) .
C19 C25 1.516(12) .
O21 C49 1.222(16) .
C22 C35 1.371(12) .
C22 C26 1.403(13) .
C22 C25 1.536(12) .
C23 C37 1.362(11) .
C24 C26 1.356(11) .
C25 C42 1.550(12) .
O27 C39 1.206(11) .
C29 C34 1.350(11) .
C29 C32 1.366(12) .
N30 C47 1.301(13) .
C33 C43 1.489(12) .
C33 C18 1.502(12) 2_354
C34 O4 1.399(9) 2_354
O38 C45 1.234(11) .
C39 C44 1.450(13) .
C40 C45 1.503(15) .
C40 C342 1.53(4) .
C40 P340 1.72(3) .
C40 C340 1.77(4) .
C40 C341 1.77(3) .
C41 C43 1.523(17) .
C42 C51 1.521(14) .
C44 C330 1.27(2) .
C44 P330 1.733(17) .
C47 C48 1.474(14) .
C47 P320 2.359(15) .
C48 C320 1.28(2) .
C48 P320 1.491(19) .
C49 C59 1.633(19) .
C59 C310 1.53(2) .
C59 P310 1.829(19) .
C80 C80 1.18(4) 2_254
C80 O310 1.43(2) .
C80 O401 1.50(3) 2_254
C80 C311 1.56(2) .
C80 O310 1.59(5) 2_254
C80 O401 1.65(3) .
C80 C311 1.75(4) 2_254
C100 C103 0.96(3) .
C100 C101 1.369(19) .
C100 C100 1.67(4) 2_354
C101 C102 1.16(4) .
C101 C332 1.92(5) .
C102 C332 1.32(5) .
C102 C102 1.62(8) 2_354
C102 C331 1.96(6) .
C103 C100 0.96(3) 2_354
C310 O312 1.15(3) .
C310 P310 1.160(16) .
P310 O312 1.47(3) .
P310 O311 1.51(3) .
P310 O310 1.93(4) .
O310 O401 1.53(4) 2_254
O310 C80 1.59(5) 2_254
C311 O401 1.15(5) .
C311 C311 1.70(9) 2_254
C311 C80 1.75(4) 2_254
O312 C312 1.64(5) .
C312 C312 1.27(7) 2_254
C320 P320 0.85(3) .
C320 O320 1.10(3) .
C320 O321 1.72(4) .
P320 O320 1.23(3) .
P320 O322 1.48(5) .
P320 O321 1.51(3) .
O321 C323 1.55(2) .
O322 C322 1.45(6) .
C322 P340 1.55(5) .
C323 C324 1.55(2) .
C324 O402 1.31(5) .
C330 C335 1.18(3) .
C330 O341 1.92(5) .
C330 P330 2.14(3) .
P330 O332 1.36(4) .
P330 O330 1.51(4) .
P330 O331 1.58(5) .
P330 C335 2.12(3) .
O330 C331 1.66(6) .
C331 C332 1.08(5) .
O332 C333 1.52(5) .
O332 C335 1.58(4) .
C333 C336 1.55(2) .
C335 O341 1.58(2) .
C340 C342 1.11(4) .
C340 C341 1.31(4) .
P340 O342 1.68(3) .
P340 O341 1.75(3) .
P340 C342 2.04(5) .
C341 C342 1.91(5) .
C342 O342 1.54(5) .
O401 C80 1.50(3) 2_254
O401 O310 1.53(4) 2_254
