#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2012-05-28 at 11:01:06
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4
#  Request file    : c:\wingx\files\archive.reqdat
#  CIF files read  : platon-sr absorb platon_acc lsnk101 xcalibur
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2012-05-28
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
#==============================================================================
#
# SUBMISSION DETAILS
 
_publ_contact_author_name            'Bloggs, Joe J.'
# Name of author for correspondence
 
_publ_contact_author_address
;Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
# Address of author for correspondence
 
_publ_contact_author_email           j.bloggs@anywhere.ac.uk
_publ_contact_author_fax             '00(000)0000000'
_publ_contact_author_phone           '00(000)0000000'
 
_publ_contact_letter
;
 Submission dated :2012-05-28
 
Please consider this CIF for submission to the Cambridge Crystallographic
Data Centre. I certify that all authors have seen and approved of this
submission, that all have made significant scientific contributions to the
work reported, and that all share responsibility and accountability for
the results.
 
This CIF  is submitted as a personal communication
 
This CIF is submitted as part of a journal submission
<Insert Journal details here>
 
Bloggs, Joe J.
;
 
 
#==============================================================================
#
# TITLE AND AUTHOR LIST
 
_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
 
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
 
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
 'Bloggs, Joe J.'                  #<--'Last name, first name'
; ?
;
;Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
 
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_platon-sr
 
_audit_creation_date                    2012-05-28T11:01:06-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C36 H50 N4 O10'
_chemical_formula_sum                   'C36 H50 N4 O10'
_chemical_formula_weight                698.80
_chemical_compound_source               'see text'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  Monoclinic
_symmetry_space_group_name_H-M          'C 2/c'
_symmetry_space_group_name_Hall         '-C 2yc'
_symmetry_Int_Tables_number             15
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'
 
_cell_length_a                          14.7898(17)
_cell_length_b                          33.377(3)
_cell_length_c                          10.1506(12)
_cell_angle_alpha                       90
_cell_angle_beta                        123.924(17)
_cell_angle_gamma                       90
_cell_volume                            4157.8(8)
_cell_formula_units_Z                   4
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           1639
_cell_measurement_theta_min             3.8345
_cell_measurement_theta_max             51.3826
_cell_special_details
;
;
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_colour                   'colorless'
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_correction_T_min                   0.59794
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
; 
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             293(2)
_diffrn_radiation_wavelength            1.54184
_diffrn_radiation_type                  CuK\a
_diffrn_radiation_monochromator         mirror
_diffrn_radiation_probe                 x-ray
_diffrn_detector_area_resol_mean        10.4323
_diffrn_orient_matrix_ub_11             0.0051657
_diffrn_orient_matrix_ub_12             0.0393475
_diffrn_orient_matrix_ub_13             0.0833919
_diffrn_orient_matrix_ub_21             0.0139049
_diffrn_orient_matrix_ub_22             0.0237333
_diffrn_orient_matrix_ub_23             -0.1177294
_diffrn_orient_matrix_ub_31             -0.1246401
_diffrn_orient_matrix_ub_32             0.0042597
_diffrn_orient_matrix_ub_33             -0.1125473
_diffrn_measurement_device_type         'Xcalibur, Ruby, Nova'
_diffrn_measurement_method              'ω scans'
_diffrn_reflns_av_R_equivalents         0.0483
_diffrn_reflns_av_unetI/netI            0.0547
_diffrn_reflns_number                   7959
_diffrn_reflns_limit_h_min              -14
_diffrn_reflns_limit_h_max              8
_diffrn_reflns_limit_k_min              -33
_diffrn_reflns_limit_k_max              31
_diffrn_reflns_limit_l_min              -9
_diffrn_reflns_limit_l_max              10
_diffrn_reflns_theta_min                3.84
_diffrn_reflns_theta_max                51.44
_diffrn_reflns_theta_full               51.44
_diffrn_measured_fraction_theta_full
                                        0.99
_diffrn_measured_fraction_theta_max
                                        0.99
_reflns_number_total                    2265
_reflns_number_gt                       1449
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material         'PLATON (Spek, 2003)'
 
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#
 
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0869P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                2265
_refine_ls_number_parameters            226
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0929
_refine_ls_R_factor_gt                  0.0563
_refine_ls_wR_factor_ref                0.1584
_refine_ls_wR_factor_gt                 0.1383
_refine_ls_goodness_of_fit_ref          0.979
_refine_ls_restrained_S_all             0.979
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.15
_refine_diff_density_min                -0.154
_refine_diff_density_rms                0.035
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.018 0.009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.031 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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
C1 C 0.1140(3) 0.27769(13) -0.0714(5) 0.0571(10) Uani 1 1 d . . .
C2 C 0.1750(3) 0.27542(13) 0.0934(5) 0.0659(12) Uani 1 1 d . . .
H2 H 0.231 0.2937 0.1539 0.079 Uiso 1 1 calc R . .
C3 C 0.1525(4) 0.24592(15) 0.1675(5) 0.0762(13) Uani 1 1 d . . .
H3 H 0.1937 0.2445 0.2778 0.091 Uiso 1 1 calc R . .
C4 C 0.0705(4) 0.21890(15) 0.0801(6) 0.0804(13) Uani 1 1 d . . .
H4 H 0.0547 0.1995 0.1302 0.097 Uiso 1 1 calc R . .
C5 C 0.0119(3) 0.22084(13) -0.0826(6) 0.0735(13) Uani 1 1 d . . .
H5 H -0.043 0.2021 -0.1414 0.088 Uiso 1 1 calc R . .
C6 C 0.0312(3) 0.24939(12) -0.1621(4) 0.0564(10) Uani 1 1 d . . .
C7 C 0.2063(3) 0.33655(13) -0.0686(5) 0.0690(12) Uani 1 1 d . . .
H7A H 0.2789 0.3252 -0.0029 0.083 Uiso 1 1 calc R . .
H7B H 0.1893 0.3498 0.0001 0.083 Uiso 1 1 calc R . .
C8 C 0.2018(3) 0.36608(13) -0.1835(5) 0.0674(12) Uani 1 1 d . . .
H8A H 0.1269 0.3744 -0.2578 0.081 Uiso 1 1 calc R . .
H8B H 0.2266 0.3531 -0.2435 0.081 Uiso 1 1 calc R . .
C9 C 0.2706(3) 0.40239(12) -0.1022(5) 0.0638(12) Uani 1 1 d . . .
H11A H 0.258 0.4217 -0.1822 0.077 Uiso 1 1 calc R . .
H11B H 0.2477 0.4145 -0.0386 0.077 Uiso 1 1 calc R . .
C10 C 0.4488(3) 0.39192(12) -0.0563(5) 0.0546(10) Uani 1 1 d . . .
C11 C 0.5675(3) 0.38381(12) 0.0692(5) 0.0544(10) Uani 1 1 d . . .
C12 C 0.7453(3) 0.37446(12) 0.1042(4) 0.0577(11) Uani 1 1 d . . .
H12 H 0.7675 0.3686 0.2129 0.069 Uiso 1 1 calc R . .
C13 C 0.8076(3) 0.41124(15) 0.1111(6) 0.0883(14) Uani 1 1 d . . .
H13A H 0.7723 0.4223 0.0051 0.106 Uiso 1 1 calc R . .
H13B H 0.8806 0.4033 0.1453 0.106 Uiso 1 1 calc R . .
C14 C 0.8155(5) 0.44422(18) 0.2241(10) 0.130(2) Uani 1 1 d . . .
H14 H 0.7442 0.4467 0.2088 0.156 Uiso 1 1 calc R . .
C15 C 0.8985(6) 0.4330(3) 0.3960(10) 0.175(3) Uani 1 1 d . . .
H15A H 0.8792 0.4077 0.4185 0.263 Uiso 1 1 calc R . .
H15B H 0.8995 0.4532 0.4642 0.263 Uiso 1 1 calc R . .
H15C H 0.9694 0.4311 0.4141 0.263 Uiso 1 1 calc R . .
C16 C 0.8418(5) 0.48412(19) 0.1788(12) 0.210(4) Uani 1 1 d . . .
H16A H 0.7856 0.4905 0.0708 0.315 Uiso 1 1 calc R . .
H16B H 0.9104 0.4821 0.1898 0.315 Uiso 1 1 calc R . .
H16C H 0.8459 0.5048 0.2475 0.315 Uiso 1 1 calc R . .
C17 C 0.7670(4) 0.33732(15) 0.0412(5) 0.0670(12) Uani 1 1 d . . .
C18 C 0.9016(3) 0.29905(15) 0.0420(5) 0.0934(16) Uani 1 1 d . . .
H18A H 0.861 0.298 -0.0718 0.14 Uiso 1 1 calc R . .
H18B H 0.8867 0.2755 0.0812 0.14 Uiso 1 1 calc R . .
H18C H 0.978 0.3003 0.0847 0.14 Uiso 1 1 calc R . .
N1 N 0.3864(2) 0.39395(9) -0.0010(3) 0.0582(9) Uani 1 1 d . . .
H1N H 0.4155 0.3901 0.0988 0.07 Uiso 1 1 calc R . .
N2 N 0.6288(2) 0.38209(9) 0.0112(3) 0.0612(9) Uani 1 1 d . . .
H2N H 0.597 0.3858 -0.0891 0.073 Uiso 1 1 calc R . .
O1 O 0.1289(2) 0.30553(8) -0.1564(3) 0.0665(8) Uani 1 1 d . . .
O2 O 0.41510(19) 0.39685(9) -0.1962(3) 0.0716(9) Uani 1 1 d . . .
O3 O 0.60229(19) 0.37956(8) 0.2095(3) 0.0699(8) Uani 1 1 d . . .
O4 O 0.6997(3) 0.31246(11) -0.0390(4) 0.1030(12) Uani 1 1 d . . .
O5 O 0.8700(2) 0.33421(9) 0.0901(3) 0.0857(10) Uani 1 1 d . . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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
C1 O1 1.367(4) . ?
C1 C2 1.390(5) . ?
C1 C6 1.408(5) . ?
C2 C3 1.388(5) . ?
C2 H2 0.93 . ?
C3 C4 1.368(5) . ?
C3 H3 0.93 . ?
C4 C5 1.373(5) . ?
C4 H4 0.93 . ?
C5 C6 1.378(5) . ?
C5 H5 0.93 . ?
C6 C6 1.482(7) 2_554 ?
C7 O1 1.428(4) . ?
C7 C8 1.500(5) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C9 1.499(5) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 N1 1.450(4) . ?
C9 H11A 0.97 . ?
C9 H11B 0.97 . ?
C10 O2 1.226(4) . ?
C10 N1 1.323(4) . ?
C10 C11 1.511(5) . ?
C11 O3 1.222(4) . ?
C11 N2 1.330(4) . ?
C12 N2 1.453(4) . ?
C12 C13 1.512(5) . ?
C12 C17 1.509(5) . ?
C12 H12 0.98 . ?
C13 C14 1.546(7) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.517(8) . ?
C14 C16 1.528(8) . ?
C14 H14 0.98 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 O4 1.199(5) . ?
C17 O5 1.317(5) . ?
C18 O5 1.445(5) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
N1 H1N 0.86 . ?
N2 H2N 0.86 . ?
 
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 C1 C2 124.8(4) . . ?
O1 C1 C6 115.5(3) . . ?
C2 C1 C6 119.6(4) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C6 120.8(3) . 2_554 ?
C1 C6 C6 121.1(3) . 2_554 ?
O1 C7 C8 108.6(3) . . ?
O1 C7 H7A 110 . . ?
C8 C7 H7A 110 . . ?
O1 C7 H7B 110 . . ?
C8 C7 H7B 110 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 C9 112.4(3) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C8 113.8(3) . . ?
N1 C9 H11A 108.8 . . ?
C8 C9 H11A 108.8 . . ?
N1 C9 H11B 108.8 . . ?
C8 C9 H11B 108.8 . . ?
H11A C9 H11B 107.7 . . ?
O2 C10 N1 123.8(3) . . ?
O2 C10 C11 122.1(3) . . ?
N1 C10 C11 114.1(3) . . ?
O3 C11 N2 124.2(3) . . ?
O3 C11 C10 122.6(3) . . ?
N2 C11 C10 113.1(3) . . ?
N2 C12 C13 111.0(3) . . ?
N2 C12 C17 108.9(3) . . ?
C13 C12 C17 114.8(3) . . ?
N2 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C17 C12 H12 107.3 . . ?
C12 C13 C14 113.9(4) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C16 112.5(6) . . ?
C15 C14 C13 110.8(5) . . ?
C16 C14 C13 108.9(6) . . ?
C15 C14 H14 108.2 . . ?
C16 C14 H14 108.2 . . ?
C13 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 O5 123.3(4) . . ?
O4 C17 C12 124.3(4) . . ?
O5 C17 C12 112.3(4) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 N1 C9 122.4(3) . . ?
C10 N1 H1N 118.8 . . ?
C9 N1 H1N 118.8 . . ?
C11 N2 C12 125.1(3) . . ?
C11 N2 H2N 117.4 . . ?
C12 N2 H2N 117.4 . . ?
C1 O1 C7 117.0(3) . . ?
C17 O5 C18 117.4(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 C1 C2 C3 179.8(3) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C4 C5 C6 C6 177.6(4) . . . 2_554 ?
O1 C1 C6 C5 -179.4(3) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
O1 C1 C6 C6 2.6(5) . . . 2_554 ?
C2 C1 C6 C6 -176.3(4) . . . 2_554 ?
O1 C7 C8 C9 173.0(3) . . . . ?
C7 C8 C9 N1 65.2(4) . . . . ?
O2 C10 C11 O3 178.7(4) . . . . ?
N1 C10 C11 O3 -0.1(5) . . . . ?
O2 C10 C11 N2 -0.9(5) . . . . ?
N1 C10 C11 N2 -179.7(3) . . . . ?
N2 C12 C13 C14 75.3(5) . . . . ?
C17 C12 C13 C14 -160.7(4) . . . . ?
C12 C13 C14 C15 75.8(5) . . . . ?
C12 C13 C14 C16 -159.9(4) . . . . ?
N2 C12 C17 O4 -19.4(6) . . . . ?
C13 C12 C17 O4 -144.5(4) . . . . ?
N2 C12 C17 O5 163.5(3) . . . . ?
C13 C12 C17 O5 38.4(5) . . . . ?
O2 C10 N1 C9 -0.1(6) . . . . ?
C11 C10 N1 C9 178.6(3) . . . . ?
C8 C9 N1 C10 84.7(5) . . . . ?
O3 C11 N2 C12 0.8(6) . . . . ?
C10 C11 N2 C12 -179.6(3) . . . . ?
C13 C12 N2 C11 -112.0(4) . . . . ?
C17 C12 N2 C11 120.7(4) . . . . ?
C2 C1 O1 C7 -5.9(5) . . . . ?
C6 C1 O1 C7 175.2(3) . . . . ?
C8 C7 O1 C1 -174.1(3) . . . . ?
O4 C17 O5 C18 0.7(6) . . . . ?
C12 C17 O5 C18 177.9(3) . . . . ?
 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000 -0.015       232         1 ' '
   2  0.500  0.500 -0.046       232         1 ' '
   3  0.500  0.063  0.250        16         0 ' '
   4  1.000  0.563  0.250        16         0 ' '
   5  1.000  0.437  0.750        16         0 ' '
   6  0.500  0.937  0.750        16         0 ' '
_platon_squeeze_details
;
This structure posseses disordered solvent in the 
channels running along the crystallographic c axis.
The contribution of this solvent was excluded from
the data by PLATON-SQUEEZE algorithm.
;
 
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./
 
# END of CIF
