#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/46/1504698.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_1504698
loop_
_publ_author_name
'Kang, Sung Ok'
'Day, Victor W.'
'Bowman-James, Kristin'
_publ_contact_author
; 
   Prof. Kristin Bowman-James 
   Department of Chemistry -- University of Kansas
   Malott Hall
   1251 Wescoe Hall Dr, Rm 2010 
   Lawrence, KS  66045-7582  USA 
;
_publ_section_title
;
 Cyclophane capsule motifs with side pockets.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2677
_journal_page_last               2680
_journal_paper_doi               10.1021/ol800762j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C40 H82.34 N12 O32 P4.34'
_chemical_formula_weight         1377.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.289(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6282(12)
_cell_length_b                   14.5880(13)
_cell_length_c                   15.1531(13)
_cell_measurement_reflns_used    7116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.09
_cell_volume                     2905.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25590
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             1455
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1400P)²+2.4342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                4369
_reflns_number_total             5707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800762j-file003.cif
_cod_data_source_block           k45d_[H4L2-2H2PO7]_(Cmpd_C)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1504698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0485(2) 0.2277(2) -0.05799(18) 0.0430(7) Uani 1 1 d . . .
O2 O 0.1011(2) -0.0165(2) 0.31352(17) 0.0418(7) Uani 1 1 d . . .
O3 O 0.2409(2) -0.22676(18) -0.00146(18) 0.0388(6) Uani 1 1 d . . .
O4 O 0.0745(2) 0.1673(2) -0.23525(18) 0.0441(7) Uani 1 1 d . . .
N1 N 0.2015(3) 0.3528(2) 0.0326(2) 0.0378(8) Uani 1 1 d . . .
H1N H 0.197(3) 0.304(3) 0.054(3) 0.020(9) Uiso 1 1 d . . .
C2 C 0.1370(4) 0.4082(3) 0.0787(4) 0.0525(11) Uani 1 1 d . . .
H2A H 0.1380 0.4730 0.0595 0.063 Uiso 1 1 calc R . .
H2B H 0.1668 0.4055 0.1457 0.063 Uiso 1 1 calc R . .
C3 C 0.0265(3) 0.3754(3) 0.0567(3) 0.0388(9) Uani 1 1 d . . .
H3A H -0.0120 0.4159 0.0879 0.047 Uiso 1 1 calc R . .
H3B H -0.0043 0.3807 -0.0100 0.047 Uiso 1 1 calc R . .
N4 N 0.0170(2) 0.2809(2) 0.0848(2) 0.0309(7) Uani 1 1 d . . .
H4N H 0.0406 0.2663 0.1429 0.037 Uiso 1 1 calc R . .
C5 C -0.0259(3) 0.2163(3) 0.0257(2) 0.0319(8) Uani 1 1 d . . .
C6 C -0.0485(3) 0.1264(2) 0.0647(2) 0.0306(8) Uani 1 1 d . . .
C7 C 0.0270(3) 0.0776(2) 0.1277(2) 0.0301(8) Uani 1 1 d . . .
H7 H 0.0931 0.1032 0.1492 0.036 Uiso 1 1 calc R . .
C8 C -0.1460(3) 0.0893(2) 0.0352(2) 0.0300(8) Uani 1 1 d . . .
C9 C -0.1660(3) 0.0018(2) 0.0639(2) 0.0298(8) Uani 1 1 d . . .
H9 H -0.2319 -0.0240 0.0416 0.036 Uiso 1 1 calc R . .
C10 C -0.0903(3) -0.0479(3) 0.1249(2) 0.0306(8) Uani 1 1 d . . .
C11 C 0.0063(3) -0.0080(3) 0.1591(2) 0.0312(8) Uani 1 1 d . . .
C12 C 0.0840(3) -0.0522(3) 0.2376(2) 0.0319(8) Uani 1 1 d . B .
N13 N 0.1311(2) -0.1265(2) 0.2195(2) 0.0326(7) Uani 1 1 d . . .
H13N H 0.1287 -0.1404 0.1625 0.039 Uiso 1 1 calc R A 1
C14 C 0.1874(3) -0.1860(3) 0.2943(3) 0.0364(9) Uani 0.829(4) 1 d P B 1
H14A H 0.1968 -0.2467 0.2686 0.044 Uiso 0.829(4) 1 calc PR B 1
H14B H 0.1456 -0.1950 0.3381 0.044 Uiso 0.829(4) 1 calc PR B 1
C15 C 0.2917(3) -0.1492(3) 0.3467(3) 0.0334(10) Uani 0.829(4) 1 d P B 1
H15A H 0.2818 -0.0997 0.3882 0.040 Uiso 0.829(4) 1 calc PR B 1
H15B H 0.3301 -0.1991 0.3849 0.040 Uiso 0.829(4) 1 calc PR B 1
C14' C 0.1874(3) -0.1860(3) 0.2943(3) 0.0364(9) Uani 0.171(4) 1 d P B 2
H14C H 0.1877 -0.1576 0.3538 0.044 Uiso 0.171(4) 1 calc PR B 2
H14D H 0.1523 -0.2459 0.2906 0.044 Uiso 0.171(4) 1 calc PR B 2
C15' C 0.2845(16) -0.1996(14) 0.2905(14) 0.029(5) Uani 0.171(4) 1 d P B 2
H15C H 0.2823 -0.2369 0.2355 0.035 Uiso 0.171(4) 1 calc PR B 2
H15D H 0.3191 -0.2368 0.3444 0.035 Uiso 0.171(4) 1 calc PR B 2
N16 N 0.3524(2) -0.1135(2) 0.2878(2) 0.0300(7) Uani 1 1 d . . .
H16N H 0.318(3) -0.074(3) 0.255(3) 0.036(11) Uiso 1 1 d . . .
C17 C 0.3792(3) -0.1842(3) 0.2251(3) 0.0316(10) Uani 0.829(4) 1 d P B 1
H17A H 0.4429 -0.2155 0.2578 0.038 Uiso 0.829(4) 1 calc PR B 1
H17B H 0.3246 -0.2309 0.2097 0.038 Uiso 0.829(4) 1 calc PR B 1
C18 C 0.3928(3) -0.1442(3) 0.1393(3) 0.0333(8) Uani 0.829(4) 1 d P B 1
H18A H 0.4475 -0.0975 0.1543 0.040 Uiso 0.829(4) 1 calc PR B 1
H18B H 0.4140 -0.1929 0.1027 0.040 Uiso 0.829(4) 1 calc PR B 1
C17' C 0.4277(15) -0.1237(15) 0.2475(14) 0.030(5) Uani 0.171(4) 1 d P B 2
H17C H 0.4718 -0.1746 0.2780 0.036 Uiso 0.171(4) 1 calc PR B 2
H17D H 0.4694 -0.0671 0.2577 0.036 Uiso 0.171(4) 1 calc PR B 2
C18' C 0.3928(3) -0.1442(3) 0.1393(3) 0.0333(8) Uani 0.171(4) 1 d P B 2
H18C H 0.4488 -0.1249 0.1130 0.040 Uiso 0.171(4) 1 calc PR B 2
H18D H 0.3855 -0.2114 0.1311 0.040 Uiso 0.171(4) 1 calc PR B 2
N19 N 0.3004(2) -0.1022(2) 0.0859(2) 0.0295(6) Uani 1 1 d . . .
H19N H 0.2879 -0.0450 0.0977 0.035 Uiso 1 1 calc R B 1
C20 C 0.2327(3) -0.1463(2) 0.0189(2) 0.0292(8) Uani 1 1 d . . .
C27 C 0.1152(3) 0.1406(3) -0.1567(2) 0.0325(8) Uani 1 1 d . . .
N28 N 0.1815(2) 0.1886(2) -0.0953(2) 0.0327(7) Uani 1 1 d . . .
H28N H 0.2073 0.1644 -0.0409 0.039 Uiso 1 1 calc R . .
C29 C 0.2143(3) 0.2809(3) -0.1139(3) 0.0409(9) Uani 1 1 d . . .
H29A H 0.1953 0.2918 -0.1807 0.049 Uiso 1 1 calc R . .
H29B H 0.2892 0.2854 -0.0913 0.049 Uiso 1 1 calc R . .
C30 C 0.1661(4) 0.3521(3) -0.0682(3) 0.0570(13) Uani 1 1 d . . .
H30A H 0.1795 0.4131 -0.0912 0.068 Uiso 1 1 calc R . .
H30B H 0.0916 0.3425 -0.0863 0.068 Uiso 1 1 calc R . .
C31 C 0.3096(4) 0.3875(3) 0.0659(4) 0.0617(14) Uani 1 1 d . . .
H31A H 0.3537 0.3525 0.0365 0.093 Uiso 1 1 calc R . .
H31B H 0.3334 0.3799 0.1324 0.093 Uiso 1 1 calc R . .
H31C H 0.3119 0.4525 0.0504 0.093 Uiso 1 1 calc R . .
C32 C 0.4477(4) -0.0686(3) 0.3446(3) 0.0379(11) Uani 0.829(4) 1 d P B 1
H32A H 0.4617 -0.0130 0.3136 0.057 Uiso 0.829(4) 1 calc PR B 1
H32B H 0.5050 -0.1112 0.3526 0.057 Uiso 0.829(4) 1 calc PR B 1
H32C H 0.4384 -0.0522 0.4046 0.057 Uiso 0.829(4) 1 calc PR B 1
C32' C 0.3750(18) -0.0766(17) 0.3804(14) 0.040(6) Uani 0.171(4) 1 d P B 2
H32D H 0.4176 -0.0218 0.3845 0.061 Uiso 0.171(4) 1 calc PR B 2
H32E H 0.4112 -0.1228 0.4239 0.061 Uiso 0.171(4) 1 calc PR B 2
H32F H 0.3114 -0.0603 0.3951 0.061 Uiso 0.171(4) 1 calc PR B 2
P1 P 0.32819(7) 0.13462(6) 0.16968(6) 0.0264(3) Uani 1 1 d . . .
P2 P 0.47012(7) 0.13166(7) 0.05353(7) 0.0324(3) Uani 1 1 d . . .
P3 P 0.6431(7) 0.0576(6) 0.1916(7) 0.071(3) Uani 0.171(4) 1 d P . .
O11 O 0.3730(2) 0.2059(2) 0.2456(2) 0.0390(7) Uani 1 1 d . . .
H11O H 0.401(4) 0.182(3) 0.291(4) 0.049(15) Uiso 1 1 d . . .
O12 O 0.2542(2) 0.18271(16) 0.09390(17) 0.0346(6) Uani 1 1 d . . .
O13 O 0.2908(2) 0.05011(18) 0.20533(18) 0.0369(6) Uani 1 1 d . . .
O14 O 0.4259(2) 0.1027(2) 0.1370(2) 0.0466(8) Uani 1 1 d . . .
O21 O 0.4043(3) 0.0830(2) -0.0291(2) 0.0552(8) Uani 1 1 d . . .
H21O H 0.4127 0.0184 -0.0481 0.066 Uiso 1 1 d R . .
O22 O 0.4747(2) 0.2319(2) 0.0458(2) 0.0482(7) Uani 1 1 d . . .
O23 O 0.5774(3) 0.0858(3) 0.0772(3) 0.0375(8) Uani 0.829(4) 1 d P . .
O23' O 0.5795(16) 0.129(2) 0.130(2) 0.083(8) Uani 0.171(4) 1 d P . .
O31 O 0.603(2) -0.0304(16) 0.1724(17) 0.082(7) Uani 0.171(4) 1 d P . .
O32 O 0.735(4) 0.076(2) 0.186(3) 0.16(2) Uani 0.171(4) 1 d P . .
O33 O 0.629(2) 0.088(2) 0.2888(19) 0.097(9) Uani 0.171(4) 1 d P . .
O1W O -0.0800(4) 0.4063(4) -0.1800(4) 0.1057(16) Uani 1 1 d . . .
H1W1 H -0.0719 0.3586 -0.1477 0.127 Uiso 1 1 d R . .
H1W2 H -0.0288 0.4374 -0.1821 0.127 Uiso 1 1 d R . .
O2W O 0.4744(2) 0.1532(2) 0.40625(19) 0.0455(7) Uani 1 1 d . . .
H2W1 H 0.4925 0.1876 0.4522 0.055 Uiso 1 1 d R . .
H2W2 H 0.5335 0.1407 0.4028 0.055 Uiso 1 1 d R . .
O3W O 0.6726(3) 0.1131(2) 0.4183(2) 0.0440(9) Uani 0.829(4) 1 d P . .
H3W1 H 0.7123 0.1537 0.4465 0.053 Uiso 0.829(4) 1 d PR . .
H3W2 H 0.7045 0.1066 0.3783 0.053 Uiso 0.829(4) 1 d PR . .
O4W O 0.7128(3) 0.0721(3) 0.2544(3) 0.0650(13) Uani 0.829(4) 1 d P . .
H4W1 H 0.6732 0.0768 0.2017 0.078 Uiso 0.829(4) 1 d PR . .
H4W2 H 0.7759 0.0804 0.2653 0.078 Uiso 0.829(4) 1 d PR . .
O5W O 0.6580(4) -0.1119(4) 0.2118(3) 0.0775(14) Uani 0.829(4) 1 d P . .
H5W1 H 0.6488 -0.1666 0.2249 0.093 Uiso 0.829(4) 1 d PR . .
H5W2 H 0.6333 -0.0880 0.1603 0.093 Uiso 0.829(4) 1 d PR . .
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'
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_3
C30 N1 C2 114.5(4) .
C30 N1 C31 111.8(4) .
C2 N1 C31 107.7(4) .
N1 C2 C3 113.2(4) .
N4 C3 C2 113.0(3) .
C5 N4 C3 122.1(3) .
O1 C5 N4 123.0(4) .
O1 C5 C6 120.0(3) .
N4 C5 C6 117.0(3) .
C8 C6 C7 119.3(3) .
C8 C6 C5 119.3(3) .
C7 C6 C5 121.4(3) .
C11 C7 C6 120.7(3) .
C6 C8 C9 120.1(3) .
C6 C8 C20 120.5(3) 3
C9 C8 C20 119.0(3) 3
C10 C9 C8 120.6(3) .
C9 C10 C11 119.1(3) .
C9 C10 C27 119.4(3) 3
C11 C10 C27 121.5(3) 3
C7 C11 C10 120.0(3) .
C7 C11 C12 119.3(3) .
C10 C11 C12 120.4(3) .
O2 C12 N13 124.0(3) .
O2 C12 C11 118.4(3) .
N13 C12 C11 117.6(3) .
C12 N13 C14 120.4(3) .
N13 C14 C15 114.6(3) .
N16 C15 C14 114.0(3) .
C17' N16 C32' 119.3(13) .
C17' N16 C15 150.1(10) .
C32' N16 C15 63.6(11) .
C17' N16 C32 70.0(9) .
C32' N16 C32 50.0(10) .
C15 N16 C32 110.3(3) .
C17' N16 C17 45.0(10) .
C32' N16 C17 146.3(9) .
C15 N16 C17 114.2(3) .
C32 N16 C17 110.0(3) .
C17' N16 C15' 117.0(13) .
C32' N16 C15' 104.3(13) .
C15 N16 C15' 42.7(8) .
C32 N16 C15' 139.4(8) .
C17 N16 C15' 73.3(8) .
C18 C17 N16 112.9(3) .
N19 C18 C17 111.6(3) .
C20 N19 C18 123.1(3) .
O3 C20 N19 123.9(3) .
O3 C20 C8 120.3(3) 3
N19 C20 C8 115.7(3) 3
O4 C27 N28 124.3(4) .
O4 C27 C10 120.6(3) 3
N28 C27 C10 115.0(3) 3
C27 N28 C29 122.7(3) .
N28 C29 C30 110.9(3) .
N1 C30 C29 114.9(4) .
O13 P1 O12 116.27(15) .
O13 P1 O11 113.04(16) .
O12 P1 O11 108.08(16) .
O13 P1 O14 105.21(16) .
O12 P1 O14 110.29(16) .
O11 P1 O14 103.11(17) .
O22 P2 O21 115.48(19) .
O22 P2 O23 112.8(2) .
O21 P2 O23 107.7(2) .
O22 P2 O14 111.08(17) .
O21 P2 O14 105.44(18) .
O23 P2 O14 103.35(17) .
O22 P2 O23' 91.7(10) .
O21 P2 O23' 144.0(13) .
O23 P2 O23' 36.8(12) .
O14 P2 O23' 84.2(10) .
O4W P3 O32 55.1(18) .
O4W P3 O31 121.6(12) .
O32 P3 O31 121(2) .
O4W P3 O23' 126.1(13) .
O32 P3 O23' 102.6(18) .
O31 P3 O23' 112.0(15) .
O4W P3 O33 58.0(13) .
O32 P3 O33 110(2) .
O31 P3 O33 108.1(17) .
O23' P3 O33 101.3(18) .
O4W P3 O23 147.3(8) .
O32 P3 O23 97.7(19) .
O31 P3 O23 86.6(11) .
O23' P3 O23 34.5(13) .
O33 P3 O23 133.2(12) .
P2 O14 P1 133.20(19) .
O23' O23 P2 75.2(13) .
O23' O23 P3 58.3(15) .
P2 O23 P3 121.6(5) .
O23 O23' P3 87(2) .
O23 O23' P2 68.0(14) .
P3 O23' P2 136.4(18) .
P3 O31 O5W 122.5(19) .
O4W O32 P3 56.5(15) .
O4W O33 P3 45.6(9) .
O32 O4W P3 68(3) .
O32 O4W O33 140(3) .
P3 O4W O33 76.4(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.235(4) .
O2 C12 1.228(4) .
O3 C20 1.226(4) .
O4 C27 1.236(4) .
N1 C30 1.476(6) .
N1 C2 1.496(5) .
N1 C31 1.514(6) .
C2 C3 1.530(6) .
C3 N4 1.458(5) .
N4 C5 1.326(5) .
C5 C6 1.504(5) .
C6 C8 1.394(5) .
C6 C7 1.400(5) .
C7 C11 1.390(5) .
C8 C9 1.398(5) .
C8 C20 1.499(5) 3
C9 C10 1.394(5) .
C10 C11 1.408(5) .
C10 C27 1.504(5) 3
C11 C12 1.513(5) .
C12 N13 1.324(5) .
N13 C14 1.473(4) .
C14 C15 1.531(6) .
C15 N16 1.464(5) .
C15' N16 1.57(2) .
N16 C17' 1.33(2) .
N16 C32' 1.46(2) .
N16 C32 1.506(5) .
N16 C17 1.512(5) .
C17 C18 1.481(6) .
C18 N19 1.441(5) .
N19 C20 1.342(5) .
C20 C8 1.499(5) 3
C27 N28 1.315(5) .
C27 C10 1.504(5) 3
N28 C29 1.469(5) .
C29 C30 1.493(6) .
P1 O13 1.489(3) .
P1 O12 1.489(3) .
P1 O11 1.551(3) .
P1 O14 1.608(3) .
P2 O22 1.470(3) .
P2 O21 1.512(3) .
P2 O23 1.560(3) .
P2 O14 1.594(3) .
P2 O23' 1.63(2) .
P3 O4W 1.172(8) .
P3 O32 1.31(5) .
P3 O31 1.40(3) .
P3 O23' 1.51(3) .
P3 O33 1.60(3) .
P3 O23 1.777(9) .
O23 O23' 1.01(3) .
O31 O5W 1.45(2) .
O32 O4W 1.15(3) .
O33 O4W 1.39(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O12 0.79(4) 1.96(4) 2.679(4) 151(4) .
N1 H1N N4 0.79(4) 2.64(4) 3.015(5) 111(3) .
N4 H4N O4 0.88 2.03 2.737(4) 136.9 4_566
N13 H13N O1 0.88 2.10 2.826(4) 139.2 3
N16 H16N O13 0.82(5) 1.96(5) 2.722(4) 155(4) .
N16 H16N N19 0.82(5) 2.55(4) 2.958(4) 112(3) .
N19 H19N O13 0.88 2.13 2.891(4) 143.9 .
N28 H28N O12 0.88 1.99 2.777(4) 148.0 .
O11 H11O O2W 0.77(5) 1.82(5) 2.579(4) 167(5) .
O21 H21O O23 1.00 1.60 2.599(5) 177.9 3_655
O21 H21O O23' 1.00 2.50 3.48(4) 167.6 3_655
O1W H1W1 O1 0.84 2.32 3.157(6) 179.5 .
O1W H1W2 O2 0.84 2.13 2.968(6) 179.6 4_565
O2W H2W1 O22 0.84 1.91 2.698(4) 156.5 4_566
O2W H2W2 O3W 0.84 1.89 2.722(5) 169.6 .
O2W H2W2 O33 0.84 2.54 3.24(3) 141.3 .
O3W H3W1 O3 0.84 1.96 2.767(4) 159.4 2_655
O3W H3W2 O4W 0.84 1.98 2.748(6) 152.4 .
O4W H4W1 O23' 0.84 1.63 2.40(2) 150.1 .
O4W H4W1 O23 0.84 2.00 2.836(6) 178.8 .
O4W H4W2 O1W 0.84 1.93 2.754(7) 166.4 4_666
O5W H5W1 O11 0.84 1.95 2.795(6) 179.5 2_645
O5W H5W2 O21 0.84 1.92 2.705(6) 155.5 3_655
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_4
C30 N1 C2 C3 59.5(5) . .
C31 N1 C2 C3 -175.6(4) . .
N1 C2 C3 N4 60.2(5) . .
C2 C3 N4 C5 -120.5(4) . .
C3 N4 C5 O1 9.9(5) . .
C3 N4 C5 C6 -169.1(3) . .
O1 C5 C6 C8 -50.5(5) . .
N4 C5 C6 C8 128.5(4) . .
O1 C5 C6 C7 127.3(4) . .
N4 C5 C6 C7 -53.7(5) . .
C8 C6 C7 C11 1.6(5) . .
C5 C6 C7 C11 -176.2(3) . .
C7 C6 C8 C9 -4.0(5) . .
C5 C6 C8 C9 173.9(3) . .
C7 C6 C8 C20 169.3(3) . 3
C5 C6 C8 C20 -12.9(5) . 3
C6 C8 C9 C10 2.5(5) . .
C20 C8 C9 C10 -170.9(3) 3 .
C8 C9 C10 C11 1.5(5) . .
C8 C9 C10 C27 178.1(3) . 3
C6 C7 C11 C10 2.4(5) . .
C6 C7 C11 C12 -170.6(3) . .
C9 C10 C11 C7 -3.9(5) . .
C27 C10 C11 C7 179.5(3) 3 .
C9 C10 C11 C12 169.0(3) . .
C27 C10 C11 C12 -7.6(5) 3 .
C7 C11 C12 O2 67.1(5) . .
C10 C11 C12 O2 -105.8(4) . .
C7 C11 C12 N13 -111.6(4) . .
C10 C11 C12 N13 75.5(4) . .
O2 C12 N13 C14 16.8(6) . .
C11 C12 N13 C14 -164.6(3) . .
C12 N13 C14 C15 -77.5(5) . .
N13 C14 C15 N16 -45.3(5) . .
C14 C15 N16 C17' -101.8(19) . .
C14 C15 N16 C32' 154.9(11) . .
C14 C15 N16 C32 173.1(4) . .
C14 C15 N16 C17 -62.4(5) . .
C14 C15 N16 C15' -44.4(12) . .
C17' N16 C17 C18 -55.2(12) . .
C32' N16 C17 C18 -130.5(19) . .
C15 N16 C17 C18 151.4(4) . .
C32 N16 C17 C18 -84.0(4) . .
C15' N16 C17 C18 138.8(9) . .
N16 C17 C18 N19 -62.2(4) . .
C17 C18 N19 C20 -93.9(4) . .
C18 N19 C20 O3 2.4(6) . .
C18 N19 C20 C8 -174.5(3) . 3
O4 C27 N28 C29 0.4(6) . .
C10 C27 N28 C29 -179.5(3) 3 .
C27 N28 C29 C30 104.8(4) . .
C2 N1 C30 C29 -166.5(4) . .
C31 N1 C30 C29 70.8(5) . .
N28 C29 C30 N1 68.6(5) . .
O22 P2 O14 P1 48.1(3) . .
O21 P2 O14 P1 -77.7(3) . .
O23 P2 O14 P1 169.3(3) . .
O23' P2 O14 P1 137.7(12) . .
O13 P1 O14 P2 143.4(3) . .
O12 P1 O14 P2 17.3(3) . .
O11 P1 O14 P2 -97.9(3) . .
O22 P2 O23 O23' 59.4(15) . .
O21 P2 O23 O23' -171.9(15) . .
O14 P2 O23 O23' -60.6(15) . .
O22 P2 O23 P3 96.1(4) . .
O21 P2 O23 P3 -135.2(4) . .
O14 P2 O23 P3 -23.9(4) . .
O23' P2 O23 P3 36.7(15) . .
O4W P3 O23 O23' -70(2) . .
O32 P3 O23 O23' -101(2) . .
O31 P3 O23 O23' 139(2) . .
O33 P3 O23 O23' 27(2) . .
O4W P3 O23 P2 -112.7(17) . .
O32 P3 O23 P2 -143.8(17) . .
O31 P3 O23 P2 95.7(13) . .
O23' P3 O23 P2 -42.8(15) . .
O33 P3 O23 P2 -16.1(18) . .
P2 O23 O23' P3 143.3(12) . .
P3 O23 O23' P2 -143.3(12) . .
O4W P3 O23' O23 141.1(15) . .
O32 P3 O23' O23 85(2) . .
O31 P3 O23' O23 -45(2) . .
O33 P3 O23' O23 -160.5(17) . .
O4W P3 O23' P2 -165(2) . .
O32 P3 O23' P2 139(4) . .
O31 P3 O23' P2 8(4) . .
O33 P3 O23' P2 -107(3) . .
O23 P3 O23' P2 54(3) . .
O22 P2 O23' O23 -127.4(12) . .
O21 P2 O23' O23 13(2) . .
O14 P2 O23' O23 121.5(13) . .
O22 P2 O23' P3 172(3) . .
O21 P2 O23' P3 -47(4) . .
O23 P2 O23' P3 -60(3) . .
O14 P2 O23' P3 61(3) . .
O4W P3 O31 O5W -17(3) . .
O32 P3 O31 O5W 49(3) . .
O23' P3 O31 O5W 170(2) . .
O33 P3 O31 O5W -79(3) . .
O23 P3 O31 O5W 146(2) . .
O31 P3 O32 O4W -109(2) . .
O23' P3 O32 O4W 125.4(18) . .
O33 P3 O32 O4W 18.1(18) . .
O23 P3 O32 O4W 160.2(10) . .
O32 P3 O33 O4W -17.5(17) . .
O31 P3 O33 O4W 116.5(15) . .
O23' P3 O33 O4W -125.7(12) . .
O23 P3 O33 O4W -140.8(12) . .
P3 O32 O4W O33 -31(4) . .
O31 P3 O4W O32 107(2) . .
O23' P3 O4W O32 -80(2) . .
O33 P3 O4W O32 -160(2) . .
O23 P3 O4W O32 -39(2) . .
O32 P3 O4W O33 160(2) . .
O31 P3 O4W O33 -93(2) . .
O23' P3 O4W O33 80(2) . .
O23 P3 O4W O33 121(2) . .
P3 O33 O4W O32 30(4) . .
