#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2015-01-07 at 14:36:38
#  Using CIFtbx version 2.6.2 16 Jun 1998

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.3
#  Request file    : d:\progs\wingx\files\archive.dat
#  CIF files read  : job struct


#----------------------------------------------------------------------------#
#  CIF file completed and formatted by CRYSCALC (Dec. 2014)                  #
#  Date of diffraction experiment : 06jan15                                  #
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#----------------------------------------------------------------------------#

data_MA039

_audit_creation_date                    2015-01-07T14:36:38-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.4.3
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FO

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C28 H17 O P'
_chemical_formula_sum                   'C28 H17 O P'
_chemical_formula_weight                400.39
_chemical_compound_source               'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  Monoclinic
_symmetry_space_group_name_H-M          'P 1 21/c 1'
_symmetry_space_group_name_Hall         '-P 2ybc'
_symmetry_Int_Tables_number             14
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'

_cell_length_a                          16.2996(9)
_cell_length_b                          9.0953(5)
_cell_length_c                          13.4799(6)
_cell_angle_alpha                       90
_cell_angle_beta                        101.291(2)
_cell_angle_gamma                       90
_cell_volume                            1959.71(18)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           1578
_cell_measurement_theta_min             2.87
_cell_measurement_theta_max             22.1
_cell_measurement_wavelength            0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              block
_exptl_crystal_colour                   yellow
_exptl_crystal_size_max                 0.16
_exptl_crystal_size_mid                 0.12
_exptl_crystal_size_min                 0.06
_exptl_crystal_density_diffrn           1.357
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    832
_exptl_special_details
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu                           0.158
_exptl_absorpt_correction_type                       multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min                         0.867
_exptl_absorpt_correction_T_max                         0.991


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type         'APEXII, Bruker-AXS'
_diffrn_measurement_method              'CCD rotation images, thin slices'
_diffrn_detector                        'CCD plate'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_reflns_av_R_equivalents         0.0786
_diffrn_reflns_av_unetI/netI            0.0963
_diffrn_reflns_number                   15502
_diffrn_reflns_limit_h_min              -21
_diffrn_reflns_limit_h_max              21
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              11
_diffrn_reflns_limit_l_min              -17
_diffrn_reflns_limit_l_max              13
_diffrn_reflns_theta_min                3.08
_diffrn_reflns_theta_max                27.48
_diffrn_reflns_theta_full               27.48
_diffrn_measured_fraction_theta_full
                                        0.999
_diffrn_measured_fraction_theta_max
                                        0.999
_reflns_number_total                    4484
_reflns_number_gt                       2305
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection              'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement              'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction               'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution           'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   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)+(0.0601P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                4484
_refine_ls_number_parameters            271
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.129
_refine_ls_R_factor_gt                  0.0602
_refine_ls_wR_factor_ref                0.1584
_refine_ls_wR_factor_gt                 0.1297
_refine_ls_goodness_of_fit_ref          1.01
_refine_ls_restrained_S_all             1.01
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.26
_refine_diff_density_min                -0.34
_refine_diff_density_rms                0.056

# End of res file

# End of hkl file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   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    0.0033  0.0016  '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'
O   O    0.0106  0.006   '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_
    _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   0.70558(18)  0.4918(3)    0.80104(19)  0.0321(7)   Uani 1 1 d    .  . .
C2   C   0.62761(18)  0.5474(3)    0.8067(2)    0.0323(7)   Uani 1 1 d    .  . .
H2   H   0.6216       0.6115       0.8605       0.039       Uiso 1 1 calc R  . .
C3   C   0.55777(18)  0.5092(3)    0.73349(19)  0.0316(7)   Uani 1 1 d    .  . .
C4   C   0.47588(19)  0.5654(3)    0.7362(2)    0.0383(7)   Uani 1 1 d    .  . .
H4   H   0.4696       0.6328       0.788        0.046       Uiso 1 1 calc R  . .
C5   C   0.40776(19)  0.5259(3)    0.6680(2)    0.0408(8)   Uani 1 1 d    .  . .
H5   H   0.3548       0.5668       0.6715       0.049       Uiso 1 1 calc R  . .
C6   C   0.41474(18)  0.4227(3)    0.59026(19)  0.0346(7)   Uani 1 1 d    .  . .
C7   C   0.3444(2)    0.3746(3)    0.5214(2)    0.0405(8)   Uani 1 1 d    .  . .
H7   H   0.2909       0.4148       0.5235       0.049       Uiso 1 1 calc R  . .
C8   C   0.3521(2)    0.2694(4)    0.4506(2)    0.0497(9)   Uani 1 1 d    .  . .
H8   H   0.3033       0.2362       0.4055       0.06        Uiso 1 1 calc R  . .
C9   C   0.4292(2)    0.2102(3)    0.4434(2)    0.0490(9)   Uani 1 1 d    .  . .
H9   H   0.4329       0.1382       0.3933       0.059       Uiso 1 1 calc R  . .
C10  C   0.5017(2)    0.2568(3)    0.5098(2)    0.0385(7)   Uani 1 1 d    .  . .
C11  C   0.5814(2)    0.1982(3)    0.5087(2)    0.0437(8)   Uani 1 1 d    .  . .
H11  H   0.5867       0.1264       0.4591       0.052       Uiso 1 1 calc R  . .
C12  C   0.6513(2)    0.2398(3)    0.57540(19)  0.0375(7)   Uani 1 1 d    .  . .
H12  H   0.7034       0.1955       0.5717       0.045       Uiso 1 1 calc R  . .
C13  C   0.64818(19)  0.3489(3)    0.65117(19)  0.0324(7)   Uani 1 1 d    .  . .
C14  C   0.56769(18)  0.4079(3)    0.65621(19)  0.0307(7)   Uani 1 1 d    .  . .
C15  C   0.49467(19)  0.3637(3)    0.58510(19)  0.0337(7)   Uani 1 1 d    .  . .
C16  C   0.71864(18)  0.3973(3)    0.7225(2)    0.0323(7)   Uani 1 1 d    .  . .
C17  C   0.80942(19)  0.3641(3)    0.7286(2)    0.0377(7)   Uani 1 1 d    .  . .
C18  C   0.8483(2)    0.2912(3)    0.6598(2)    0.0473(8)   Uani 1 1 d    .  . .
H18  H   0.8162       0.2535       0.5986       0.057       Uiso 1 1 calc R  . .
C19  C   0.9355(2)    0.2737(4)    0.6817(3)    0.0575(9)   Uani 1 1 d    .  . .
H19  H   0.9616       0.2231       0.6346       0.069       Uiso 1 1 calc R  . .
C20  C   0.9841(2)    0.3270(4)    0.7684(3)    0.0597(10)  Uani 1 1 d    .  . .
H20  H   1.0428       0.311        0.782        0.072       Uiso 1 1 calc R  . .
C21  C   0.9467(2)    0.4051(4)    0.8366(3)    0.0516(9)   Uani 1 1 d    .  . .
H21  H   0.98         0.4456       0.8961       0.062       Uiso 1 1 calc R  . .
C22  C   0.86039(19)  0.4234(3)    0.8170(2)    0.0387(7)   Uani 1 1 d    .  . .
C23  C   0.82816(18)  0.7125(3)    0.8925(2)    0.0409(8)   Uani 1 1 d    .  . .
C24  C   0.8061(2)    0.7989(4)    0.8059(3)    0.0577(10)  Uani 1 1 d    .  . .
H24  H   0.7769       0.7565       0.7447       0.069       Uiso 1 1 calc R  . .
C25  C   0.8270(3)    0.9480(4)    0.8095(4)    0.0803(13)  Uani 1 1 d    .  . .
H25  H   0.8119       1.0079       0.751        0.096       Uiso 1 1 calc R  . .
C26  C   0.8700(3)    1.0073(5)    0.8995(5)    0.1007(19)  Uani 1 1 d    .  . .
H26  H   0.8841       1.1088       0.9024       0.121       Uiso 1 1 calc R  . .
C27  C   0.8924(2)    0.9226(5)    0.9837(4)    0.0832(15)  Uani 1 1 d    .  . .
H27  H   0.9232       0.9643       1.0443       0.1         Uiso 1 1 calc R  . .
C28  C   0.8701(2)    0.7755(4)    0.9809(3)    0.0604(10)  Uani 1 1 d    .  . .
H28  H   0.8839       0.7176       1.0405       0.072       Uiso 1 1 calc R  . .
O1   O   0.80391(14)  0.4676(2)    0.99723(14)  0.0523(6)   Uani 1 1 d    .  . .
P1   P   0.80016(5)   0.52115(8)   0.89261(6)   0.0378(2)   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   C2   1.384(4)    .           ?
C1   C16  1.411(4)    .           ?
C1   P1   1.796(3)    .           ?
C2   C3   1.397(4)    .           ?
C2   H2   0.95        .           ?
C3   C14  1.423(4)    .           ?
C3   C4   1.436(4)    .           ?
C4   C5   1.344(4)    .           ?
C4   H4   0.95        .           ?
C5   C6   1.427(4)    .           ?
C5   H5   0.95        .           ?
C6   C7   1.397(4)    .           ?
C6   C15  1.423(4)    .           ?
C7   C8   1.375(4)    .           ?
C7   H7   0.95        .           ?
C8   C9   1.389(4)    .           ?
C8   H8   0.95        .           ?
C9   C10  1.400(4)    .           ?
C9   H9   0.95        .           ?
C10  C11  1.408(4)    .           ?
C10  C15  1.427(4)    .           ?
C11  C12  1.360(4)    .           ?
C11  H11  0.95        .           ?
C12  C13  1.432(4)    .           ?
C12  H12  0.95        .           ?
C13  C16  1.416(4)    .           ?
C13  C14  1.432(4)    .           ?
C14  C15  1.432(4)    .           ?
C16  C17  1.497(4)    .           ?
C17  C18  1.390(4)    .           ?
C17  C22  1.419(4)    .           ?
C18  C19  1.403(4)    .           ?
C18  H18  0.95        .           ?
C19  C20  1.366(5)    .           ?
C19  H19  0.95        .           ?
C20  C21  1.393(5)    .           ?
C20  H20  0.95        .           ?
C21  C22  1.390(4)    .           ?
C21  H21  0.95        .           ?
C22  P1   1.785(3)    .           ?
C23  C28  1.378(4)    .           ?
C23  C24  1.395(4)    .           ?
C23  P1   1.799(3)    .           ?
C24  C25  1.397(5)    .           ?
C24  H24  0.95        .           ?
C25  C26  1.386(6)    .           ?
C25  H25  0.95        .           ?
C26  C27  1.362(6)    .           ?
C26  H26  0.95        .           ?
C27  C28  1.385(5)    .           ?
C27  H27  0.95        .           ?
C28  H28  0.95        .           ?
O1   P1   1.482(2)    .           ?


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
C2   C1   C16  122.6(3)     .       .       ?
C2   C1   P1   125.6(2)     .       .       ?
C16  C1   P1   111.8(2)     .       .       ?
C1   C2   C3   120.0(2)     .       .       ?
C1   C2   H2   120          .       .       ?
C3   C2   H2   120          .       .       ?
C2   C3   C14  119.0(3)     .       .       ?
C2   C3   C4   121.8(3)     .       .       ?
C14  C3   C4   119.2(2)     .       .       ?
C5   C4   C3   122.4(3)     .       .       ?
C5   C4   H4   118.8        .       .       ?
C3   C4   H4   118.8        .       .       ?
C4   C5   C6   120.2(3)     .       .       ?
C4   C5   H5   119.9        .       .       ?
C6   C5   H5   119.9        .       .       ?
C7   C6   C15  119.3(3)     .       .       ?
C7   C6   C5   121.4(3)     .       .       ?
C15  C6   C5   119.3(2)     .       .       ?
C8   C7   C6   120.3(3)     .       .       ?
C8   C7   H7   119.8        .       .       ?
C6   C7   H7   119.8        .       .       ?
C7   C8   C9   121.7(3)     .       .       ?
C7   C8   H8   119.2        .       .       ?
C9   C8   H8   119.2        .       .       ?
C8   C9   C10  120.0(3)     .       .       ?
C8   C9   H9   120          .       .       ?
C10  C9   H9   120          .       .       ?
C9   C10  C11  122.9(3)     .       .       ?
C9   C10  C15  119.1(3)     .       .       ?
C11  C10  C15  117.9(3)     .       .       ?
C12  C11  C10  122.9(3)     .       .       ?
C12  C11  H11  118.5        .       .       ?
C10  C11  H11  118.5        .       .       ?
C11  C12  C13  121.5(3)     .       .       ?
C11  C12  H12  119.3        .       .       ?
C13  C12  H12  119.3        .       .       ?
C16  C13  C14  118.7(2)     .       .       ?
C16  C13  C12  124.2(3)     .       .       ?
C14  C13  C12  117.1(3)     .       .       ?
C3   C14  C13  120.9(2)     .       .       ?
C3   C14  C15  118.2(3)     .       .       ?
C13  C14  C15  120.8(2)     .       .       ?
C6   C15  C10  119.6(3)     .       .       ?
C6   C15  C14  120.7(2)     .       .       ?
C10  C15  C14  119.7(3)     .       .       ?
C1   C16  C13  118.5(3)     .       .       ?
C1   C16  C17  112.0(2)     .       .       ?
C13  C16  C17  129.5(3)     .       .       ?
C18  C17  C22  118.3(3)     .       .       ?
C18  C17  C16  129.4(3)     .       .       ?
C22  C17  C16  112.3(3)     .       .       ?
C17  C18  C19  119.2(3)     .       .       ?
C17  C18  H18  120.4        .       .       ?
C19  C18  H18  120.4        .       .       ?
C20  C19  C18  122.3(3)     .       .       ?
C20  C19  H19  118.9        .       .       ?
C18  C19  H19  118.9        .       .       ?
C19  C20  C21  119.4(3)     .       .       ?
C19  C20  H20  120.3        .       .       ?
C21  C20  H20  120.3        .       .       ?
C22  C21  C20  119.5(3)     .       .       ?
C22  C21  H21  120.3        .       .       ?
C20  C21  H21  120.3        .       .       ?
C21  C22  C17  121.3(3)     .       .       ?
C21  C22  P1   126.9(3)     .       .       ?
C17  C22  P1   111.8(2)     .       .       ?
C28  C23  C24  119.5(3)     .       .       ?
C28  C23  P1   119.0(3)     .       .       ?
C24  C23  P1   121.5(2)     .       .       ?
C23  C24  C25  119.8(4)     .       .       ?
C23  C24  H24  120.1        .       .       ?
C25  C24  H24  120.1        .       .       ?
C26  C25  C24  119.1(4)     .       .       ?
C26  C25  H25  120.4        .       .       ?
C24  C25  H25  120.4        .       .       ?
C27  C26  C25  121.1(4)     .       .       ?
C27  C26  H26  119.5        .       .       ?
C25  C26  H26  119.5        .       .       ?
C26  C27  C28  119.9(4)     .       .       ?
C26  C27  H27  120.1        .       .       ?
C28  C27  H27  120.1        .       .       ?
C23  C28  C27  120.6(4)     .       .       ?
C23  C28  H28  119.7        .       .       ?
C27  C28  H28  119.7        .       .       ?
O1   P1   C22  117.07(13)   .       .       ?
O1   P1   C1   118.36(13)   .       .       ?
C22  P1   C1    91.58(13)   .       .       ?
O1   P1   C23  110.83(14)   .       .       ?
C22  P1   C23  108.26(14)   .       .       ?
C1   P1   C23  109.08(13)   .       .       ?


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
C16  C1   C2   C3      0.7(4)     .       .       .       .       ?
P1   C1   C2   C3   -176.1(2)     .       .       .       .       ?
C1   C2   C3   C14     2.7(4)     .       .       .       .       ?
C1   C2   C3   C4   -179.5(2)     .       .       .       .       ?
C2   C3   C4   C5   -177.9(3)     .       .       .       .       ?
C14  C3   C4   C5     -0.1(4)     .       .       .       .       ?
C3   C4   C5   C6      1.1(4)     .       .       .       .       ?
C4   C5   C6   C7    176.9(3)     .       .       .       .       ?
C4   C5   C6   C15    -0.8(4)     .       .       .       .       ?
C15  C6   C7   C8      1.2(4)     .       .       .       .       ?
C5   C6   C7   C8   -176.5(3)     .       .       .       .       ?
C6   C7   C8   C9     -1.5(4)     .       .       .       .       ?
C7   C8   C9   C10     0.5(5)     .       .       .       .       ?
C8   C9   C10  C11   178.0(3)     .       .       .       .       ?
C8   C9   C10  C15     0.7(4)     .       .       .       .       ?
C9   C10  C11  C12  -177.7(3)     .       .       .       .       ?
C15  C10  C11  C12    -0.4(4)     .       .       .       .       ?
C10  C11  C12  C13    -0.9(4)     .       .       .       .       ?
C11  C12  C13  C16  -179.8(3)     .       .       .       .       ?
C11  C12  C13  C14     2.5(4)     .       .       .       .       ?
C2   C3   C14  C13    -1.8(4)     .       .       .       .       ?
C4   C3   C14  C13  -179.7(2)     .       .       .       .       ?
C2   C3   C14  C15   176.6(2)     .       .       .       .       ?
C4   C3   C14  C15    -1.3(4)     .       .       .       .       ?
C16  C13  C14  C3     -2.3(4)     .       .       .       .       ?
C12  C13  C14  C3    175.6(2)     .       .       .       .       ?
C16  C13  C14  C15   179.3(2)     .       .       .       .       ?
C12  C13  C14  C15    -2.8(4)     .       .       .       .       ?
C7   C6   C15  C10     0.1(4)     .       .       .       .       ?
C5   C6   C15  C10   177.8(2)     .       .       .       .       ?
C7   C6   C15  C14  -178.4(2)     .       .       .       .       ?
C5   C6   C15  C14    -0.6(4)     .       .       .       .       ?
C9   C10  C15  C6     -1.0(4)     .       .       .       .       ?
C11  C10  C15  C6   -178.4(3)     .       .       .       .       ?
C9   C10  C15  C14   177.4(3)     .       .       .       .       ?
C11  C10  C15  C14     0.1(4)     .       .       .       .       ?
C3   C14  C15  C6      1.6(4)     .       .       .       .       ?
C13  C14  C15  C6   -180.0(2)     .       .       .       .       ?
C3   C14  C15  C10  -176.8(2)     .       .       .       .       ?
C13  C14  C15  C10     1.6(4)     .       .       .       .       ?
C2   C1   C16  C13    -4.9(4)     .       .       .       .       ?
P1   C1   C16  C13   172.3(2)     .       .       .       .       ?
C2   C1   C16  C17   174.8(2)     .       .       .       .       ?
P1   C1   C16  C17    -8.0(3)     .       .       .       .       ?
C14  C13  C16  C1      5.5(4)     .       .       .       .       ?
C12  C13  C16  C1   -172.2(2)     .       .       .       .       ?
C14  C13  C16  C17  -174.0(3)     .       .       .       .       ?
C12  C13  C16  C17     8.2(4)     .       .       .       .       ?
C1   C16  C17  C18  -171.5(3)     .       .       .       .       ?
C13  C16  C17  C18     8.1(5)     .       .       .       .       ?
C1   C16  C17  C22     5.7(3)     .       .       .       .       ?
C13  C16  C17  C22  -174.7(3)     .       .       .       .       ?
C22  C17  C18  C19     2.5(4)     .       .       .       .       ?
C16  C17  C18  C19   179.6(3)     .       .       .       .       ?
C17  C18  C19  C20    -0.5(5)     .       .       .       .       ?
C18  C19  C20  C21    -1.8(5)     .       .       .       .       ?
C19  C20  C21  C22     2.1(5)     .       .       .       .       ?
C20  C21  C22  C17    -0.1(5)     .       .       .       .       ?
C20  C21  C22  P1   -179.0(2)     .       .       .       .       ?
C18  C17  C22  C21    -2.2(4)     .       .       .       .       ?
C16  C17  C22  C21  -179.8(3)     .       .       .       .       ?
C18  C17  C22  P1    176.8(2)     .       .       .       .       ?
C16  C17  C22  P1     -0.7(3)     .       .       .       .       ?
C28  C23  C24  C25     0.3(5)     .       .       .       .       ?
P1   C23  C24  C25   178.3(3)     .       .       .       .       ?
C23  C24  C25  C26     0.4(6)     .       .       .       .       ?
C24  C25  C26  C27     0.3(7)     .       .       .       .       ?
C25  C26  C27  C28    -1.7(7)     .       .       .       .       ?
C24  C23  C28  C27    -1.7(5)     .       .       .       .       ?
P1   C23  C28  C27  -179.7(3)     .       .       .       .       ?
C26  C27  C28  C23     2.4(6)     .       .       .       .       ?
C21  C22  P1   O1    -61.0(3)     .       .       .       .       ?
C17  C22  P1   O1    120.0(2)     .       .       .       .       ?
C21  C22  P1   C1    175.8(3)     .       .       .       .       ?
C17  C22  P1   C1     -3.2(2)     .       .       .       .       ?
C21  C22  P1   C23    65.1(3)     .       .       .       .       ?
C17  C22  P1   C23  -113.9(2)     .       .       .       .       ?
C2   C1   P1   O1     61.5(3)     .       .       .       .       ?
C16  C1   P1   O1   -115.6(2)     .       .       .       .       ?
C2   C1   P1   C22  -176.4(2)     .       .       .       .       ?
C16  C1   P1   C22     6.5(2)     .       .       .       .       ?
C2   C1   P1   C23   -66.4(3)     .       .       .       .       ?
C16  C1   P1   C23   116.5(2)     .       .       .       .       ?
C28  C23  P1   O1     17.4(3)     .       .       .       .       ?
C24  C23  P1   O1   -160.6(3)     .       .       .       .       ?
C28  C23  P1   C22  -112.2(3)     .       .       .       .       ?
C24  C23  P1   C22    69.8(3)     .       .       .       .       ?
C28  C23  P1   C1    149.5(3)     .       .       .       .       ?
C24  C23  P1   C1    -28.6(3)     .       .       .       .       ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MA039                                                #
#----------------------------------------------------------------------------#
