################################################################################
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
#         CIF file created and formatted by CRYSCALC (ver. Oct. 2018)          #
#                                                                              #
# Date of archive creation: 07-11-2018 at 10:14:04                             #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Input CIF files:                                                             #
#  1. MA049.cif                                                                  #
#  2. import.cif                                                               #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of experiment: ?                                                        #
# Sample ID         : MA049                                                      #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


data_JOB

_audit_creation_method                    'SHELXL-2017_1, CRYSCALC (Oct. 2018)'

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

_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety              'C57 H40 Cl2 O4 P2'
_chemical_formula_sum                 'C57 H40 Cl2 O4 P2'
_chemical_formula_weight               921.73
_chemical_compound_source             'synthesis as described'

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

_space_group_crystal_system              triclinic
_space_group_name_H-M_alt                'P -1'
_space_group_name_Hall                   '-P 1'
_space_group_IT_number                     2
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                         9.3936(8)
_cell_length_b                         11.2389(11)
_cell_length_c                         11.6385(11)
_cell_angle_alpha                      114.260(4)
_cell_angle_beta                       97.195(4)
_cell_angle_gamma                      92.441(4)
_cell_volume                           1105.37(18)
_cell_formula_units_Z                 1
_cell_measurement_temperature         150(2)
_cell_measurement_reflns_used          2751                                                            
_cell_measurement_theta_min            2.81                                                            
_cell_measurement_theta_max            26.86                                                           
_cell_measurement_wavelength           0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#
 
_exptl_crystal_description             prism
_exptl_crystal_colour                  white
_exptl_crystal_size_max                 0.600
_exptl_crystal_size_mid                 0.590
_exptl_crystal_size_min                 0.460
_exptl_crystal_density_meas           ?                               
_exptl_crystal_density_diffrn         1.385                           
_exptl_crystal_density_method         ?                               
_exptl_crystal_F_000                  478                             
_exptl_special_details
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu                         0.270
_exptl_absorpt_correction_type                       multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min                         0.815
_exptl_absorpt_correction_T_max                         0.883

#------------------------------------------------------------------------------#
#                               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_probe                 x-ray
_diffrn_radiation_source                'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator         'multilayer monochromator'
_diffrn_reflns_av_r_equivalents         0.0392
_diffrn_reflns_av_uneti/neti            0.0596
_diffrn_reflns_number                   11252
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min              -14
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -15
_diffrn_reflns_limit_l_max              15
_diffrn_reflns_theta_min                2.986
_diffrn_reflns_theta_max                27.479
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full    0.994
_diffrn_measured_fraction_theta_max     0.987
_reflns_number_total                    5012
_reflns_number_gt                       3742
_reflns_threshold_expression            >2sigma(I)
_reflns_Friedel_coverage                0.000
_reflns_Friedel_fraction_max            .
_reflns_Friedel_fraction_full           .

_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#
 
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            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            
        'w=1/[σ²(Fo²)+(0.0596P)²+0.3641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?
_atom_sites_solution_hydrogens          mixed
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              .
_refine_ls_number_reflns                5012
_refine_ls_number_parameters            304
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0748
_refine_ls_R_factor_gt                  0.0544
_refine_ls_wR_factor_ref                0.1422
_refine_ls_wR_factor_gt                 0.1307
_refine_ls_goodness_of_fit_ref          1.075
_refine_ls_restrained_S_all             1.075
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.488
_refine_diff_density_min                -0.638
_refine_diff_density_rms                0.065

#...............................................................................
# .RES SHELXL file: MA049.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: MA049.hkl
#...............................................................................



# ............... 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    0.0000  0.0000  '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'
Cl  Cl   0.1484  0.1585  '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_site_symmetry_order
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
P1   P   0.77449(6)   0.23499(6)   0.55487(6)   0.01899(16) Uani 1 1 d    .     . . . . 
O1   O   0.90841(16)  0.17616(15)  0.57991(15)  0.0258(4)   Uani 1 1 d    .     . . . . 
C1   C   0.6606(2)    0.1528(2)    0.4032(2)    0.0218(5)   Uani 1 1 d    .     . . . . 
C2   C   0.6976(3)    0.1108(2)    0.2817(2)    0.0294(6)   Uani 1 1 d    .     . . . . 
H2   H   0.794509     0.124572     0.270720     0.035       Uiso 1 1 calc R     U . . . 
C3   C   0.5907(3)    0.0484(3)    0.1769(2)    0.0358(6)   Uani 1 1 d    .     . . . . 
H3   H   0.614267     0.018590     0.093191     0.043       Uiso 1 1 calc R     U . . . 
C4   C   0.4489(3)    0.0292(3)    0.1937(2)    0.0347(6)   Uani 1 1 d    .     . . . . 
H4   H   0.376704    -0.013804     0.120912     0.042       Uiso 1 1 calc R     U . . . 
C5   C   0.4109(2)    0.0714(2)    0.3143(2)    0.0272(5)   Uani 1 1 d    .     . . . . 
H5   H   0.313398     0.058463     0.324302     0.033       Uiso 1 1 calc R     U . . . 
C6   C   0.5171(2)    0.1330(2)    0.4205(2)    0.0213(5)   Uani 1 1 d    .     . . . . 
C7   C   0.4995(2)    0.1810(2)    0.5568(2)    0.0204(5)   Uani 1 1 d    .     . . . . 
C8   C   0.3707(2)    0.1783(2)    0.6036(2)    0.0240(5)   Uani 1 1 d    .     . . . . 
H8   H   0.282899     0.143058     0.545971     0.029       Uiso 1 1 calc R     U . . . 
C9   C   0.3702(2)    0.2272(2)    0.7354(2)    0.0232(5)   Uani 1 1 d    .     . . . . 
C10  C   0.2385(2)    0.2272(3)    0.7868(2)    0.0306(6)   Uani 1 1 d    .     . . . . 
H10  H   0.149509     0.194748     0.730450     0.037       Uiso 1 1 calc R     U . . . 
C11  C   0.2396(3)    0.2726(3)    0.9140(2)    0.0317(6)   Uani 1 1 d    .     . . . . 
H11  H   0.151066     0.270914     0.944998     0.038       Uiso 1 1 calc R     U . . . 
C12  C   0.3705(3)    0.3232(2)    1.0034(2)    0.0281(5)   Uani 1 1 d    .     . . . . 
C13  C   0.3731(3)    0.3719(3)    1.1357(2)    0.0344(6)   Uani 1 1 d    .     . . . . 
H13  H   0.285808     0.370260     1.168542     0.041       Uiso 1 1 calc R     U . . . 
C14  C   0.5020(3)    0.4224(3)    1.2187(2)    0.0366(6)   Uani 1 1 d    .     . . . . 
H14  H   0.502049     0.455105     1.308091     0.044       Uiso 1 1 calc R     U . . . 
C15  C   0.6308(3)    0.4258(3)    1.1732(2)    0.0328(6)   Uani 1 1 d    .     . . . . 
H15  H   0.717806     0.461913     1.231797     0.039       Uiso 1 1 calc R     U . . . 
C16  C   0.6346(2)    0.3770(2)    1.0425(2)    0.0261(5)   Uani 1 1 d    .     . . . . 
C17  C   0.5021(2)    0.3255(2)    0.9556(2)    0.0235(5)   Uani 1 1 d    .     . . . . 
C18  C   0.5027(2)    0.2771(2)    0.8217(2)    0.0219(5)   Uani 1 1 d    .     . . . . 
C19  C   0.6351(2)    0.2807(2)    0.7742(2)    0.0213(5)   Uani 1 1 d    .     . . . . 
C20  C   0.7663(2)    0.3322(2)    0.8640(2)    0.0254(5)   Uani 1 1 d    .     . . . . 
H20  H   0.855273     0.334045     0.833556     0.030       Uiso 1 1 calc R     U . . . 
C21  C   0.7653(2)    0.3780(2)    0.9908(2)    0.0281(5)   Uani 1 1 d    .     . . . . 
H21  H   0.853919     0.411833     1.047605     0.034       Uiso 1 1 calc R     U . . . 
C22  C   0.6300(2)    0.2332(2)    0.6418(2)    0.0196(5)   Uani 1 1 d    .     . . . . 
C23  C   0.8167(2)    0.4023(2)    0.5796(2)    0.0190(5)   Uani 1 1 d    .     . . . . 
C24  C   0.9486(2)    0.4699(2)    0.6507(2)    0.0263(5)   Uani 1 1 d    .     . . . . 
H24  H   1.016721     0.426971     0.683314     0.032       Uiso 1 1 calc R     U . . . 
C25  C   0.9798(3)    0.5998(3)    0.6737(2)    0.0320(6)   Uani 1 1 d    .     . . . . 
H25  H   1.069488     0.646123     0.722341     0.038       Uiso 1 1 calc R     U . . . 
C26  C   0.8812(3)    0.6624(3)    0.6262(3)    0.0349(6)   Uani 1 1 d    .     . . . . 
H26  H   0.902904     0.751906     0.643058     0.042       Uiso 1 1 calc R     U . . . 
C27  C   0.7510(3)    0.5954(2)    0.5541(3)    0.0318(6)   Uani 1 1 d    .     . . . . 
H27  H   0.683803     0.638575     0.520851     0.038       Uiso 1 1 calc R     U . . . 
C28  C   0.7188(2)    0.4654(2)    0.5305(2)    0.0252(5)   Uani 1 1 d    .     . . . . 
H28  H   0.629627     0.419143     0.480577     0.030       Uiso 1 1 calc R     U . . . 
C51  C   1.0514(9)    0.0403(8)    0.0785(7)    0.076(2)    Uani 0.5        1 d    .  . P   . . 
H51A H   1.027019     0.035567     0.156937     0.091       Uiso 0.5        1 calc R  U P   . . 
H51B H   1.143521     0.097092     0.102657     0.091       Uiso 0.5        1 calc R  U P   . . 
Cl1  Cl  0.92063(9)   0.11478(8)   0.02560(9)   0.0562(2)   Uani 1 1 d    .     . . . . 
O2   O   0.94391(19) -0.04457(19)  0.6294(2)    0.0357(5)   Uani 1 1 d    .     . . . . 
HW1  H   0.997(3)    -0.086(3)     0.558(3)     0.050       Uiso 1 1 d    .     . . . . 
HW2  H   0.927(3)     0.028(3)     0.630(3)     0.050       Uiso 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
P1   O1   1.4973(16)  .           ?           
P1   C1   1.793(2)    .           ?           
P1   C22  1.795(2)    .           ?           
P1   C23  1.799(2)    .           ?           
C1   C2   1.390(3)    .           ?           
C1   C6   1.409(3)    .           ?           
C2   C3   1.385(3)    .           ?           
C2   H2   0.9500      .           ?           
C3   C4   1.390(4)    .           ?           
C3   H3   0.9500      .           ?           
C4   C5   1.384(3)    .           ?           
C4   H4   0.9500      .           ?           
C5   C6   1.390(3)    .           ?           
C5   H5   0.9500      .           ?           
C6   C7   1.484(3)    .           ?           
C7   C8   1.391(3)    .           ?           
C7   C22  1.408(3)    .           ?           
C8   C9   1.402(3)    .           ?           
C8   H8   0.9500      .           ?           
C9   C18  1.427(3)    .           ?           
C9   C10  1.440(3)    .           ?           
C10  C11  1.352(3)    .           ?           
C10  H10  0.9500      .           ?           
C11  C12  1.432(3)    .           ?           
C11  H11  0.9500      .           ?           
C12  C13  1.403(3)    .           ?           
C12  C17  1.421(3)    .           ?           
C13  C14  1.386(4)    .           ?           
C13  H13  0.9500      .           ?           
C14  C15  1.386(4)    .           ?           
C14  H14  0.9500      .           ?           
C15  C16  1.395(3)    .           ?           
C15  H15  0.9500      .           ?           
C16  C17  1.432(3)    .           ?           
C16  C21  1.435(3)    .           ?           
C17  C18  1.425(3)    .           ?           
C18  C19  1.428(3)    .           ?           
C19  C22  1.402(3)    .           ?           
C19  C20  1.437(3)    .           ?           
C20  C21  1.351(3)    .           ?           
C20  H20  0.9500      .           ?           
C21  H21  0.9500      .           ?           
C23  C28  1.390(3)    .           ?           
C23  C24  1.394(3)    .           ?           
C24  C25  1.382(3)    .           ?           
C24  H24  0.9500      .           ?           
C25  C26  1.381(4)    .           ?           
C25  H25  0.9500      .           ?           
C26  C27  1.383(4)    .           ?           
C26  H26  0.9500      .           ?           
C27  C28  1.383(3)    .           ?           
C27  H27  0.9500      .           ?           
C28  H28  0.9500      .           ?           
C51  Cl1  1.706(7)    .           ?           
C51  Cl1  1.720(7)    2_755       ?           
C51  H51A 0.9900      .           ?           
C51  H51B 0.9900      .           ?           
O2   HW1  0.98(3)     .           ?           
O2   HW2  0.84(3)     .           ?           

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   P1   C1   118.51(10)   .       .       ?       
O1   P1   C22  118.17(10)   .       .       ?       
C1   P1   C22   92.91(10)   .       .       ?       
O1   P1   C23  110.80(10)   .       .       ?       
C1   P1   C23  107.48(10)   .       .       ?       
C22  P1   C23  107.22(10)   .       .       ?       
C2   C1   C6   121.0(2)     .       .       ?       
C2   C1   P1   128.75(17)   .       .       ?       
C6   C1   P1   110.21(17)   .       .       ?       
C3   C2   C1   118.8(2)     .       .       ?       
C3   C2   H2   120.6        .       .       ?       
C1   C2   H2   120.6        .       .       ?       
C2   C3   C4   120.3(2)     .       .       ?       
C2   C3   H3   119.9        .       .       ?       
C4   C3   H3   119.9        .       .       ?       
C5   C4   C3   121.3(2)     .       .       ?       
C5   C4   H4   119.3        .       .       ?       
C3   C4   H4   119.3        .       .       ?       
C4   C5   C6   119.2(2)     .       .       ?       
C4   C5   H5   120.4        .       .       ?       
C6   C5   H5   120.4        .       .       ?       
C5   C6   C1   119.4(2)     .       .       ?       
C5   C6   C7   127.4(2)     .       .       ?       
C1   C6   C7   113.20(19)   .       .       ?       
C8   C7   C22  120.1(2)     .       .       ?       
C8   C7   C6   126.39(19)   .       .       ?       
C22  C7   C6   113.51(18)   .       .       ?       
C7   C8   C9   120.24(19)   .       .       ?       
C7   C8   H8   119.9        .       .       ?       
C9   C8   H8   119.9        .       .       ?       
C8   C9   C18  119.82(19)   .       .       ?       
C8   C9   C10  121.6(2)     .       .       ?       
C18  C9   C10  118.6(2)     .       .       ?       
C11  C10  C9   121.0(2)     .       .       ?       
C11  C10  H10  119.5        .       .       ?       
C9   C10  H10  119.5        .       .       ?       
C10  C11  C12  121.9(2)     .       .       ?       
C10  C11  H11  119.1        .       .       ?       
C12  C11  H11  119.1        .       .       ?       
C13  C12  C17  119.1(2)     .       .       ?       
C13  C12  C11  122.5(2)     .       .       ?       
C17  C12  C11  118.4(2)     .       .       ?       
C14  C13  C12  120.5(2)     .       .       ?       
C14  C13  H13  119.7        .       .       ?       
C12  C13  H13  119.7        .       .       ?       
C13  C14  C15  120.9(2)     .       .       ?       
C13  C14  H14  119.6        .       .       ?       
C15  C14  H14  119.6        .       .       ?       
C14  C15  C16  121.0(2)     .       .       ?       
C14  C15  H15  119.5        .       .       ?       
C16  C15  H15  119.5        .       .       ?       
C15  C16  C17  118.8(2)     .       .       ?       
C15  C16  C21  123.0(2)     .       .       ?       
C17  C16  C21  118.2(2)     .       .       ?       
C12  C17  C18  120.3(2)     .       .       ?       
C12  C17  C16  119.8(2)     .       .       ?       
C18  C17  C16  119.9(2)     .       .       ?       
C17  C18  C9   119.8(2)     .       .       ?       
C17  C18  C19  120.1(2)     .       .       ?       
C9   C18  C19  120.1(2)     .       .       ?       
C22  C19  C18  118.00(19)   .       .       ?       
C22  C19  C20  123.4(2)     .       .       ?       
C18  C19  C20  118.6(2)     .       .       ?       
C21  C20  C19  121.1(2)     .       .       ?       
C21  C20  H20  119.4        .       .       ?       
C19  C20  H20  119.4        .       .       ?       
C20  C21  C16  122.0(2)     .       .       ?       
C20  C21  H21  119.0        .       .       ?       
C16  C21  H21  119.0        .       .       ?       
C19  C22  C7   121.66(19)   .       .       ?       
C19  C22  P1   128.31(16)   .       .       ?       
C7   C22  P1   109.95(16)   .       .       ?       
C28  C23  C24  119.7(2)     .       .       ?       
C28  C23  P1   120.93(16)   .       .       ?       
C24  C23  P1   119.41(17)   .       .       ?       
C25  C24  C23  119.7(2)     .       .       ?       
C25  C24  H24  120.1        .       .       ?       
C23  C24  H24  120.1        .       .       ?       
C26  C25  C24  120.3(2)     .       .       ?       
C26  C25  H25  119.9        .       .       ?       
C24  C25  H25  119.9        .       .       ?       
C25  C26  C27  120.3(2)     .       .       ?       
C25  C26  H26  119.8        .       .       ?       
C27  C26  H26  119.8        .       .       ?       
C26  C27  C28  119.8(2)     .       .       ?       
C26  C27  H27  120.1        .       .       ?       
C28  C27  H27  120.1        .       .       ?       
C27  C28  C23  120.2(2)     .       .       ?       
C27  C28  H28  119.9        .       .       ?       
C23  C28  H28  119.9        .       .       ?       
Cl1  C51  Cl1  116.9(4)     .       2_755   ?       
Cl1  C51  H51A 108.1        .       .       ?       
Cl1  C51  H51A 108.1        2_755   .       ?       
Cl1  C51  H51B 108.1        .       .       ?       
Cl1  C51  H51B 108.1        2_755   .       ?       
H51A C51  H51B 107.3        .       .       ?       
C51  Cl1  C51   63.1(4)     .       2_755   ?       
HW1  O2   HW2  105(3)       .       .       ?       

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   P1   C1   C2    -52.1(3)     .       .       .       .       ?       
C22  P1   C1   C2   -176.5(2)     .       .       .       .       ?       
C23  P1   C1   C2     74.4(2)     .       .       .       .       ?       
O1   P1   C1   C6    127.91(16)   .       .       .       .       ?       
C22  P1   C1   C6      3.47(17)   .       .       .       .       ?       
C23  P1   C1   C6   -105.60(17)   .       .       .       .       ?       
C6   C1   C2   C3     -0.1(4)     .       .       .       .       ?       
P1   C1   C2   C3    179.8(2)     .       .       .       .       ?       
C1   C2   C3   C4      0.4(4)     .       .       .       .       ?       
C2   C3   C4   C5      0.0(4)     .       .       .       .       ?       
C3   C4   C5   C6     -0.7(4)     .       .       .       .       ?       
C4   C5   C6   C1      0.9(4)     .       .       .       .       ?       
C4   C5   C6   C7   -177.8(2)     .       .       .       .       ?       
C2   C1   C6   C5     -0.5(3)     .       .       .       .       ?       
P1   C1   C6   C5    179.50(18)   .       .       .       .       ?       
C2   C1   C6   C7    178.4(2)     .       .       .       .       ?       
P1   C1   C6   C7     -1.6(2)     .       .       .       .       ?       
C5   C6   C7   C8     -3.0(4)     .       .       .       .       ?       
C1   C6   C7   C8    178.2(2)     .       .       .       .       ?       
C5   C6   C7   C22   176.9(2)     .       .       .       .       ?       
C1   C6   C7   C22    -1.9(3)     .       .       .       .       ?       
C22  C7   C8   C9      0.0(3)     .       .       .       .       ?       
C6   C7   C8   C9    180.0(2)     .       .       .       .       ?       
C7   C8   C9   C18    -1.6(3)     .       .       .       .       ?       
C7   C8   C9   C10   179.3(2)     .       .       .       .       ?       
C8   C9   C10  C11   178.8(2)     .       .       .       .       ?       
C18  C9   C10  C11    -0.3(4)     .       .       .       .       ?       
C9   C10  C11  C12     0.3(4)     .       .       .       .       ?       
C10  C11  C12  C13   179.3(3)     .       .       .       .       ?       
C10  C11  C12  C17     0.2(4)     .       .       .       .       ?       
C17  C12  C13  C14     0.5(4)     .       .       .       .       ?       
C11  C12  C13  C14  -178.7(2)     .       .       .       .       ?       
C12  C13  C14  C15    -0.1(4)     .       .       .       .       ?       
C13  C14  C15  C16    -0.8(4)     .       .       .       .       ?       
C14  C15  C16  C17     1.3(4)     .       .       .       .       ?       
C14  C15  C16  C21  -179.8(2)     .       .       .       .       ?       
C13  C12  C17  C18  -179.8(2)     .       .       .       .       ?       
C11  C12  C17  C18    -0.6(3)     .       .       .       .       ?       
C13  C12  C17  C16     0.0(4)     .       .       .       .       ?       
C11  C12  C17  C16   179.2(2)     .       .       .       .       ?       
C15  C16  C17  C12    -0.9(3)     .       .       .       .       ?       
C21  C16  C17  C12  -179.9(2)     .       .       .       .       ?       
C15  C16  C17  C18   178.9(2)     .       .       .       .       ?       
C21  C16  C17  C18    -0.1(3)     .       .       .       .       ?       
C12  C17  C18  C9      0.6(3)     .       .       .       .       ?       
C16  C17  C18  C9   -179.2(2)     .       .       .       .       ?       
C12  C17  C18  C19   179.4(2)     .       .       .       .       ?       
C16  C17  C18  C19    -0.4(3)     .       .       .       .       ?       
C8   C9   C18  C17  -179.3(2)     .       .       .       .       ?       
C10  C9   C18  C17    -0.1(3)     .       .       .       .       ?       
C8   C9   C18  C19     1.9(3)     .       .       .       .       ?       
C10  C9   C18  C19  -178.9(2)     .       .       .       .       ?       
C17  C18  C19  C22  -179.4(2)     .       .       .       .       ?       
C9   C18  C19  C22    -0.6(3)     .       .       .       .       ?       
C17  C18  C19  C20     0.9(3)     .       .       .       .       ?       
C9   C18  C19  C20   179.7(2)     .       .       .       .       ?       
C22  C19  C20  C21   179.4(2)     .       .       .       .       ?       
C18  C19  C20  C21    -0.9(3)     .       .       .       .       ?       
C19  C20  C21  C16     0.4(4)     .       .       .       .       ?       
C15  C16  C21  C20  -178.9(2)     .       .       .       .       ?       
C17  C16  C21  C20     0.1(4)     .       .       .       .       ?       
C18  C19  C22  C7     -1.1(3)     .       .       .       .       ?       
C20  C19  C22  C7    178.7(2)     .       .       .       .       ?       
C18  C19  C22  P1    175.37(17)   .       .       .       .       ?       
C20  C19  C22  P1     -4.9(3)     .       .       .       .       ?       
C8   C7   C22  C19     1.4(3)     .       .       .       .       ?       
C6   C7   C22  C19  -178.6(2)     .       .       .       .       ?       
C8   C7   C22  P1   -175.65(17)   .       .       .       .       ?       
C6   C7   C22  P1      4.4(2)     .       .       .       .       ?       
O1   P1   C22  C19    54.0(2)     .       .       .       .       ?       
C1   P1   C22  C19   178.7(2)     .       .       .       .       ?       
C23  P1   C22  C19   -72.0(2)     .       .       .       .       ?       
O1   P1   C22  C7   -129.20(16)   .       .       .       .       ?       
C1   P1   C22  C7     -4.49(17)   .       .       .       .       ?       
C23  P1   C22  C7    104.81(17)   .       .       .       .       ?       
O1   P1   C23  C28   162.60(18)   .       .       .       .       ?       
C1   P1   C23  C28    31.7(2)     .       .       .       .       ?       
C22  P1   C23  C28   -67.1(2)     .       .       .       .       ?       
O1   P1   C23  C24   -18.4(2)     .       .       .       .       ?       
C1   P1   C23  C24  -149.31(18)   .       .       .       .       ?       
C22  P1   C23  C24   111.87(19)   .       .       .       .       ?       
C28  C23  C24  C25     1.1(3)     .       .       .       .       ?       
P1   C23  C24  C25  -177.89(19)   .       .       .       .       ?       
C23  C24  C25  C26    -0.2(4)     .       .       .       .       ?       
C24  C25  C26  C27    -0.7(4)     .       .       .       .       ?       
C25  C26  C27  C28     0.6(4)     .       .       .       .       ?       
C26  C27  C28  C23     0.3(4)     .       .       .       .       ?       
C24  C23  C28  C27    -1.2(3)     .       .       .       .       ?       
P1   C23  C28  C27   177.79(18)   .       .       .       .       ?       
Cl1  C51  Cl1  C51     0.001(0)   2_755   .       .       2_755   ?       

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