# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AGM_C001
_database_code_depnum_ccdc_archive 'CCDC 2071419'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;CNRS Universite de Rennes
France
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 10 fevrier 2021                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H15 O P'
_chemical_formula_sum            'C18 H15 O P'
_chemical_formula_weight         278.27
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
_space_group_IT_number           88
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.3794(16)
_cell_length_b                   26.3794
_cell_length_c                   8.4535(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5882.6(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.1836
_cell_measurement_theta_max      27.4982
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0201809
_diffrn_orient_matrix_UB_21      0.0265565
_diffrn_orient_matrix_UB_31      -0.0180146
_diffrn_orient_matrix_UB_12      -0.0268190
_diffrn_orient_matrix_UB_22      -0.0256434
_diffrn_orient_matrix_UB_32      -0.0077585
_diffrn_orient_matrix_UB_13      -0.0549880
_diffrn_orient_matrix_UB_23      0.0268817
_diffrn_orient_matrix_UB_33      0.1012288


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

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2336
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.179
_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  0.880
_exptl_absorpt_correction_T_max  0.977

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        1                                        #
# Total number of frames     :      310                                        #
# Total length of scans  [*] :   155.00 (deg.)                                 #
# Rotation speed             :    20.00 sec./deg.                              #
# Total exposition time      :         51.7 min.                               #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Phi      10.0   0.50     34.0     310   0.27 270.94 248.52  23.00 149.99  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0331
_diffrn_reflns_av_r_equivalents  0.0462
_diffrn_reflns_number            17005
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.530
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             3379
_reflns_number_gt                2774
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0354P)²+7.7327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3379
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.050

#------------------------------------------------------------------------------#
#               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'

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 0.49963(2) 0.37960(2) 0.29300(5) 0.02748(13) Uani 1 1 d . . . . .
C1 C 0.51230(6) 0.37699(6) 0.5059(2) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.49232(7) 0.33570(8) 0.5865(3) 0.0445(5) Uani 1 1 d . . . . .
H2 H 0.474844 0.309969 0.529909 0.053 Uiso 1 1 calc R U . . .
C3 C 0.49771(8) 0.33184(10) 0.7484(3) 0.0588(7) Uani 1 1 d . . . . .
H3 H 0.483215 0.303847 0.802668 0.071 Uiso 1 1 calc R U . . .
C4 C 0.52394(8) 0.36822(10) 0.8320(3) 0.0518(6) Uani 1 1 d . . . . .
H4 H 0.527680 0.365196 0.943398 0.062 Uiso 1 1 calc R U . . .
C5 C 0.54476(8) 0.40910(8) 0.7533(2) 0.0407(5) Uani 1 1 d . . . . .
H5 H 0.563083 0.434201 0.810037 0.049 Uiso 1 1 calc R U . . .
C6 C 0.53875(7) 0.41329(7) 0.5907(2) 0.0297(4) Uani 1 1 d . . . . .
H6 H 0.553009 0.441482 0.536752 0.036 Uiso 1 1 calc R U . . .
C7 C 0.54512(6) 0.42800(7) 0.2296(2) 0.0318(4) Uani 1 1 d . . . . .
C8 C 0.59500(7) 0.41199(9) 0.2069(3) 0.0488(6) Uani 1 1 d . . . . .
H8 H 0.603631 0.377470 0.224331 0.059 Uiso 1 1 calc R U . . .
C9 C 0.63200(8) 0.44583(12) 0.1594(3) 0.0654(8) Uani 1 1 d . . . . .
H9 H 0.665813 0.434428 0.144235 0.078 Uiso 1 1 calc R U . . .
C10 C 0.62004(9) 0.49619(11) 0.1340(3) 0.0634(8) Uani 1 1 d . . . . .
H10 H 0.645668 0.519610 0.104017 0.076 Uiso 1 1 calc R U . . .
C11 C 0.57075(9) 0.51213(10) 0.1523(3) 0.0566(6) Uani 1 1 d . . . . .
H11 H 0.562223 0.546536 0.132505 0.068 Uiso 1 1 calc R U . . .
C12 C 0.53333(8) 0.47833(8) 0.1995(2) 0.0402(5) Uani 1 1 d . . . . .
H12 H 0.499391 0.489763 0.211358 0.048 Uiso 1 1 calc R U . . .
C13 C 0.43881(6) 0.41324(6) 0.29305(19) 0.0247(3) Uani 1 1 d . . . . .
C14 C 0.40351(6) 0.40039(6) 0.17749(19) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.411920 0.375383 0.101007 0.029 Uiso 1 1 calc R U . . .
C15 C 0.35626(6) 0.42341(6) 0.17189(19) 0.0243(3) Uani 1 1 d . . . . .
H15 H 0.332546 0.414079 0.092475 0.029 Uiso 1 1 calc R U . . .
C16 C 0.34382(6) 0.46003(6) 0.2825(2) 0.0232(3) Uani 1 1 d . . . . .
C17 C 0.37809(6) 0.47317(6) 0.4004(2) 0.0255(3) Uani 1 1 d . . . . .
H17 H 0.369413 0.498097 0.476912 0.031 Uiso 1 1 calc R U . . .
C18 C 0.42498(6) 0.44964(6) 0.4056(2) 0.0258(3) Uani 1 1 d . . . . .
H18 H 0.448216 0.458356 0.487003 0.031 Uiso 1 1 calc R U . . .
O19 O 0.29750(4) 0.48438(4) 0.28255(16) 0.0296(3) Uani 1 1 d . . . . .
H19 H 0.2796(8) 0.4750(8) 0.206(3) 0.035 Uiso 1 1 d . U . . .



#------------------------------------------------------------------------------#
#                              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 C1 1.8316(18) . ?
P1 C7 1.8323(19) . ?
P1 C13 1.8336(16) . ?
C1 C6 1.385(2) . ?
C1 C2 1.389(2) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.387(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 C18 1.400(2) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 O19 1.3806(19) . ?
C16 C17 1.390(2) . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O19 H19 0.84(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
C1 P1 C7 101.19(8) . . ?
C1 P1 C13 100.23(7) . . ?
C7 P1 C13 103.64(8) . . ?
C6 C1 C2 118.64(17) . . ?
C6 C1 P1 125.08(13) . . ?
C2 C1 P1 116.27(14) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.72(19) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.01(18) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C12 C7 C8 118.44(18) . . ?
C12 C7 P1 125.00(14) . . ?
C8 C7 P1 116.54(15) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.51(19) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C18 118.01(15) . . ?
C14 C13 P1 117.87(12) . . ?
C18 C13 P1 124.07(12) . . ?
C15 C14 C13 121.24(15) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.70(15) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O19 C16 C15 122.34(14) . . ?
O19 C16 C17 117.34(14) . . ?
C15 C16 C17 120.31(15) . . ?
C18 C17 C16 119.44(15) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C13 121.27(15) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C16 O19 H19 111.2(14) . . ?

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
C7 P1 C1 C6 15.97(16) . . . . ?
C13 P1 C1 C6 -90.29(15) . . . . ?
C7 P1 C1 C2 -165.76(15) . . . . ?
C13 P1 C1 C2 87.98(15) . . . . ?
C6 C1 C2 C3 1.7(3) . . . . ?
P1 C1 C2 C3 -176.71(17) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
P1 C1 C6 C5 177.38(14) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C1 P1 C7 C12 -100.43(17) . . . . ?
C13 P1 C7 C12 3.12(19) . . . . ?
C1 P1 C7 C8 81.14(16) . . . . ?
C13 P1 C7 C8 -175.32(15) . . . . ?
C12 C7 C8 C9 1.6(3) . . . . ?
P1 C7 C8 C9 -179.87(19) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 C11 -1.7(4) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C8 C7 C12 C11 -1.8(3) . . . . ?
P1 C7 C12 C11 179.82(18) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
C1 P1 C13 C14 -145.82(13) . . . . ?
C7 P1 C13 C14 109.90(14) . . . . ?
C1 P1 C13 C18 31.67(16) . . . . ?
C7 P1 C13 C18 -72.61(16) . . . . ?
C18 C13 C14 C15 1.0(2) . . . . ?
P1 C13 C14 C15 178.64(12) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 O19 179.75(14) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
O19 C16 C17 C18 179.78(14) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 C13 0.8(2) . . . . ?
C14 C13 C18 C17 -1.5(2) . . . . ?
P1 C13 C18 C17 -179.01(13) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AGM_C002
_database_code_depnum_ccdc_archive 'CCDC 2071420'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;CNRS Universite de Rennes
France
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 18 fevrier 2021                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H18 B O P'
_chemical_formula_sum            'C18 H18 B O P'
_chemical_formula_weight         292.10
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.645(3)
_cell_length_b                   9.6032(15)
_cell_length_c                   18.583(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.600(6)
_cell_angle_gamma                90
_cell_volume                     3171.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9320
_cell_measurement_theta_min      2.5173
_cell_measurement_theta_max      27.5604
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0137959
_diffrn_orient_matrix_UB_21      -0.0525124
_diffrn_orient_matrix_UB_31      0.0154739
_diffrn_orient_matrix_UB_12      0.0273364
_diffrn_orient_matrix_UB_22      0.0217262
_diffrn_orient_matrix_UB_32      0.0981025
_diffrn_orient_matrix_UB_13      -0.0542227
_diffrn_orient_matrix_UB_23      0.0003812
_diffrn_orient_matrix_UB_33      0.0150248


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1232
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.168
_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  0.868
_exptl_absorpt_correction_T_max  0.980

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        4                                        #
# Total number of frames [*] :      552                                        #
# Total length of scans  [*] :   552.00 (deg.)                                 #
# Rotation speed         [*] :    60.00 sec./deg.                              #
# Total exposition time  [*] :      9 h  12.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range  Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Phi     60.0  1.00    34.0   360  360.0    0.3  270.9  360.0   23.0 150.0 #
#  2 Omega   60.0  1.00    34.0    96   96.0    0.3    3.2    0.0  315.5 150.0 #
#  3 Omega   60.0  1.00    34.0    96   96.0    0.3    3.2  144.0  315.5 150.0 #
#  4 Fast     6.0  1.00    34.0   180  180.0    0.0  360.0    0.0   54.7 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0490
_diffrn_reflns_av_r_equivalents  0.0805
_diffrn_reflns_number            56593
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         27.627
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_reflns_number_total             7316
_reflns_number_gt                5545
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0774P)²+14.9977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7316
_refine_ls_number_parameters     415
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1179
_refine_ls_wR_factor_ref         0.3000
_refine_ls_wR_factor_gt          0.2800
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.119

#------------------------------------------------------------------------------#
#               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'
B B 0.0013 0.0007 '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_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 -0.06449(6) 0.83493(11) 0.32072(7) 0.0296(3) Uani 1 1 d . . . . .
B1 B -0.1045(4) 0.9870(7) 0.3631(5) 0.0527(19) Uani 1 1 d D . . . .
H1A H -0.076(4) 0.957(8) 0.4274(17) 0.079 Uiso 1 1 d D U . . .
H1B H -0.1718(13) 0.995(8) 0.337(4) 0.079 Uiso 1 1 d D U . . .
H1C H -0.080(4) 1.096(4) 0.348(4) 0.079 Uiso 1 1 d D U . . .
O1 O -0.1733(9) 0.274(2) 0.3756(10) 0.0480(14) Uani 0.220(3) 1 d . . P A 1
H1 H -0.137433 0.217374 0.384659 0.072 Uiso 0.220(3) 1 calc R U P A 1
C2A C -0.0934(2) 0.6657(5) 0.3460(2) 0.0263(9) Uani 0.220(3) 1 d . . P A 1
C3A C -0.1707(3) 0.6429(5) 0.3316(3) 0.0337(10) Uani 0.220(3) 1 d . . P A 1
H3A H -0.205544 0.714907 0.310257 0.040 Uiso 0.220(3) 1 calc R U P A 1
C4A C -0.1963(3) 0.5153(6) 0.3485(3) 0.0379(11) Uani 0.220(3) 1 d . . P A 1
H4A H -0.248630 0.500345 0.339464 0.045 Uiso 0.220(3) 1 calc R U P A 1
C5A C -0.1455(3) 0.4095(6) 0.3787(3) 0.0451(13) Uani 0.220(3) 1 d . . P A 1
C6A C -0.0698(3) 0.4322(6) 0.3946(3) 0.0450(13) Uani 0.220(3) 1 d . . P A 1
H6A H -0.035215 0.360443 0.417031 0.054 Uiso 0.220(3) 1 calc R U P A 1
C7A C -0.0434(3) 0.5607(5) 0.3780(3) 0.0356(11) Uani 0.220(3) 1 d . . P A 1
H7A H 0.009125 0.575832 0.388763 0.043 Uiso 0.220(3) 1 calc R U P A 1
C2B C -0.0934(2) 0.6657(5) 0.3460(2) 0.0263(9) Uani 0.780(3) 1 d . . P A 2
C3B C -0.1707(3) 0.6429(5) 0.3316(3) 0.0337(10) Uani 0.780(3) 1 d . . P A 2
H3B H -0.205544 0.714907 0.310257 0.040 Uiso 0.780(3) 1 calc R U P A 2
C4B C -0.1963(3) 0.5153(6) 0.3485(3) 0.0379(11) Uani 0.780(3) 1 d . . P A 2
H4B H -0.248630 0.500345 0.339464 0.045 Uiso 0.780(3) 1 calc R U P A 2
C5B C -0.1455(3) 0.4095(6) 0.3787(3) 0.0451(13) Uani 0.780(3) 1 d . . P A 2
H5B H -0.163297 0.320900 0.388282 0.054 Uiso 0.780(3) 1 calc R U P A 2
C6B C -0.0698(3) 0.4322(6) 0.3946(3) 0.0450(13) Uani 0.780(3) 1 d . . P A 2
H6B H -0.035215 0.360443 0.417031 0.054 Uiso 0.780(3) 1 calc R U P A 2
C7B C -0.0434(3) 0.5607(5) 0.3780(3) 0.0356(11) Uani 0.780(3) 1 d . . P A 2
H7B H 0.009125 0.575832 0.388763 0.043 Uiso 0.780(3) 1 calc R U P A 2
O2 O 0.2676(3) 0.8418(7) 0.4386(4) 0.0480(14) Uani 0.618(3) 1 d . . P A 1
H2 H 0.289190 0.838735 0.404971 0.072 Uiso 0.618(3) 1 calc R U P A 1
C8A C 0.0366(2) 0.8350(4) 0.3511(3) 0.0267(9) Uani 0.618(3) 1 d . . P A 1
C9A C 0.0738(3) 0.8459(5) 0.4295(3) 0.0327(10) Uani 0.618(3) 1 d . . P A 1
H9A H 0.045117 0.851523 0.463887 0.039 Uiso 0.618(3) 1 calc R U P A 1
C10A C 0.1514(3) 0.8483(5) 0.4563(3) 0.0335(10) Uani 0.618(3) 1 d . . P A 1
H10A H 0.175988 0.853474 0.509102 0.040 Uiso 0.618(3) 1 calc R U P A 1
C11A C 0.1932(2) 0.8432(5) 0.4065(3) 0.0313(10) Uani 0.618(3) 1 d . . P A 1
C12A C 0.1581(2) 0.8335(5) 0.3292(3) 0.0277(9) Uani 0.618(3) 1 d . . P A 1
H12A H 0.187303 0.829733 0.295265 0.033 Uiso 0.618(3) 1 calc R U P A 1
C13A C 0.0801(2) 0.8292(4) 0.3020(2) 0.0248(8) Uani 0.618(3) 1 d . . P A 1
H13A H 0.056037 0.822307 0.249214 0.030 Uiso 0.618(3) 1 calc R U P A 1
C8B C 0.0366(2) 0.8350(4) 0.3511(3) 0.0267(9) Uani 0.382(3) 1 d . . P A 2
C9B C 0.0738(3) 0.8459(5) 0.4295(3) 0.0327(10) Uani 0.382(3) 1 d . . P A 2
H9B H 0.045117 0.851523 0.463887 0.039 Uiso 0.382(3) 1 calc R U P A 2
C10B C 0.1514(3) 0.8483(5) 0.4563(3) 0.0335(10) Uani 0.382(3) 1 d . . P A 2
H10B H 0.175988 0.853474 0.509102 0.040 Uiso 0.382(3) 1 calc R U P A 2
C11B C 0.1932(2) 0.8432(5) 0.4065(3) 0.0313(10) Uani 0.382(3) 1 d . . P A 2
H11B H 0.246536 0.846449 0.425188 0.038 Uiso 0.382(3) 1 calc R U P A 2
C12B C 0.1581(2) 0.8335(5) 0.3292(3) 0.0277(9) Uani 0.382(3) 1 d . . P A 2
H12B H 0.187303 0.829733 0.295265 0.033 Uiso 0.382(3) 1 calc R U P A 2
C13B C 0.0801(2) 0.8292(4) 0.3020(2) 0.0248(8) Uani 0.382(3) 1 d . . P A 2
H13B H 0.056037 0.822307 0.249214 0.030 Uiso 0.382(3) 1 calc R U P A 2
O3 O -0.1916(10) 0.870(3) -0.0056(8) 0.0480(14) Uani 0.162(3) 1 d D . P A 1
H3 H -0.191146 0.805420 -0.036178 0.072 Uiso 0.162(3) 1 calc R U P A 1
C14A C -0.0947(2) 0.8357(4) 0.2179(3) 0.0294(10) Uani 0.162(3) 1 d . . P A 1
C15A C -0.0858(3) 0.7205(5) 0.1763(3) 0.0383(12) Uani 0.162(3) 1 d . . P A 1
H15A H -0.062902 0.638748 0.201915 0.046 Uiso 0.162(3) 1 calc R U P A 1
C16A C -0.1097(4) 0.7224(6) 0.0978(3) 0.0534(16) Uani 0.162(3) 1 d . . P A 1
H16A H -0.102703 0.642823 0.070348 0.064 Uiso 0.162(3) 1 calc R U P A 1
C17A C -0.1440(3) 0.8410(6) 0.0596(3) 0.0548(17) Uani 0.162(3) 1 d D . P A 1
C18A C -0.1533(3) 0.9570(6) 0.1006(4) 0.0568(18) Uani 0.162(3) 1 d . . P A 1
H18A H -0.176407 1.038373 0.074796 0.068 Uiso 0.162(3) 1 calc R U P A 1
C19A C -0.1290(3) 0.9550(5) 0.1795(4) 0.0429(13) Uani 0.162(3) 1 d . . P A 1
H19A H -0.135771 1.034715 0.207080 0.052 Uiso 0.162(3) 1 calc R U P A 1
C14B C -0.0947(2) 0.8357(4) 0.2179(3) 0.0294(10) Uani 0.838(3) 1 d . . P A 2
C15B C -0.0858(3) 0.7205(5) 0.1763(3) 0.0383(12) Uani 0.838(3) 1 d . . P A 2
H15B H -0.062902 0.638748 0.201915 0.046 Uiso 0.838(3) 1 calc R U P A 2
C16B C -0.1097(4) 0.7224(6) 0.0978(3) 0.0534(16) Uani 0.838(3) 1 d . . P A 2
H16B H -0.102703 0.642823 0.070348 0.064 Uiso 0.838(3) 1 calc R U P A 2
C17B C -0.1440(3) 0.8410(6) 0.0596(3) 0.0548(17) Uani 0.838(3) 1 d . . P A 2
H17B H -0.160888 0.842757 0.006000 0.066 Uiso 0.838(3) 1 calc R U P A 2
C18B C -0.1533(3) 0.9570(6) 0.1006(4) 0.0568(18) Uani 0.838(3) 1 d . . P A 2
H18B H -0.176407 1.038373 0.074796 0.068 Uiso 0.838(3) 1 calc R U P A 2
C19B C -0.1290(3) 0.9550(5) 0.1795(4) 0.0429(13) Uani 0.838(3) 1 d . . P A 2
H19B H -0.135771 1.034715 0.207080 0.052 Uiso 0.838(3) 1 calc R U P A 2
P2 P 0.43991(6) 0.57545(12) 0.82681(8) 0.0307(3) Uani 1 1 d . . . . .
B51 B 0.4015(4) 0.7259(7) 0.8736(5) 0.0501(17) Uani 1 1 d D . . . .
H51A H 0.433(4) 0.828(5) 0.862(4) 0.075 Uiso 1 1 d D U . . .
H51B H 0.423(4) 0.691(8) 0.9378(17) 0.075 Uiso 1 1 d D U . . .
H51C H 0.3339(12) 0.725(8) 0.851(4) 0.075 Uiso 1 1 d D U . . .
O51 O 0.3330(8) 0.0220(15) 0.8874(8) 0.0528(18) Uani 0.291(3) 1 d . . P B 1
H51 H 0.285815 0.023151 0.870587 0.079 Uiso 0.291(3) 1 calc R U P B 1
C52A C 0.4115(3) 0.4060(5) 0.8516(3) 0.0300(9) Uani 0.291(3) 1 d . . P B 1
C53A C 0.3342(3) 0.3817(5) 0.8369(3) 0.0321(10) Uani 0.291(3) 1 d . . P B 1
H53A H 0.299172 0.453837 0.816309 0.038 Uiso 0.291(3) 1 calc R U P B 1
C54A C 0.3090(3) 0.2534(5) 0.8521(3) 0.0376(11) Uani 0.291(3) 1 d . . P B 1
H54A H 0.256651 0.237058 0.841843 0.045 Uiso 0.291(3) 1 calc R U P B 1
C55A C 0.3597(3) 0.1490(5) 0.8822(3) 0.0382(11) Uani 0.291(3) 1 d . . P B 1
C56A C 0.4359(3) 0.1720(6) 0.8974(3) 0.0432(12) Uani 0.291(3) 1 d . . P B 1
H56A H 0.470634 0.099698 0.918634 0.052 Uiso 0.291(3) 1 calc R U P B 1
C57A C 0.4618(3) 0.2998(5) 0.8820(3) 0.0350(10) Uani 0.291(3) 1 d . . P B 1
H57A H 0.514291 0.314930 0.892264 0.042 Uiso 0.291(3) 1 calc R U P B 1
C52B C 0.4115(3) 0.4060(5) 0.8516(3) 0.0300(9) Uani 0.709(3) 1 d . . P B 2
C53B C 0.3342(3) 0.3817(5) 0.8369(3) 0.0321(10) Uani 0.709(3) 1 d . . P B 2
H53B H 0.299172 0.453837 0.816309 0.038 Uiso 0.709(3) 1 calc R U P B 2
C54B C 0.3090(3) 0.2534(5) 0.8521(3) 0.0376(11) Uani 0.709(3) 1 d . . P B 2
H54B H 0.256651 0.237058 0.841843 0.045 Uiso 0.709(3) 1 calc R U P B 2
C55B C 0.3597(3) 0.1490(5) 0.8822(3) 0.0382(11) Uani 0.709(3) 1 d . . P B 2
H55B H 0.342119 0.060572 0.892449 0.046 Uiso 0.709(3) 1 calc R U P B 2
C56B C 0.4359(3) 0.1720(6) 0.8974(3) 0.0432(12) Uani 0.709(3) 1 d . . P B 2
H56B H 0.470634 0.099698 0.918634 0.052 Uiso 0.709(3) 1 calc R U P B 2
C57B C 0.4618(3) 0.2998(5) 0.8820(3) 0.0350(10) Uani 0.709(3) 1 d . . P B 2
H57B H 0.514291 0.314930 0.892264 0.042 Uiso 0.709(3) 1 calc R U P B 2
O52 O 0.7698(7) 0.6033(13) 0.9333(7) 0.0528(18) Uani 0.330(3) 1 d . . P B 1
H52 H 0.790360 0.600761 0.898885 0.079 Uiso 0.330(3) 1 calc R U P B 1
C58A C 0.5417(2) 0.5768(4) 0.8556(3) 0.0258(9) Uani 0.330(3) 1 d . . P B 1
C59A C 0.5810(3) 0.5904(5) 0.9321(3) 0.0354(11) Uani 0.330(3) 1 d . . P B 1
H59A H 0.554151 0.593951 0.968104 0.043 Uiso 0.330(3) 1 calc R U P B 1
C60A C 0.6575(3) 0.5985(6) 0.9558(3) 0.0402(12) Uani 0.330(3) 1 d . . P B 1
H60A H 0.683381 0.607831 1.008094 0.048 Uiso 0.330(3) 1 calc R U P B 1
C61A C 0.6983(3) 0.5935(5) 0.9042(3) 0.0340(10) Uani 0.330(3) 1 d . . P B 1
C62A C 0.6602(2) 0.5804(5) 0.8279(3) 0.0297(9) Uani 0.330(3) 1 d . . P B 1
H62A H 0.687562 0.576842 0.792340 0.036 Uiso 0.330(3) 1 calc R U P B 1
C63A C 0.5820(2) 0.5725(4) 0.8034(2) 0.0254(9) Uani 0.330(3) 1 d . . P B 1
H63A H 0.556033 0.564197 0.751009 0.030 Uiso 0.330(3) 1 calc R U P B 1
C58B C 0.5417(2) 0.5768(4) 0.8556(3) 0.0258(9) Uani 0.670(3) 1 d . . P B 2
C59B C 0.5810(3) 0.5904(5) 0.9321(3) 0.0354(11) Uani 0.670(3) 1 d . . P B 2
H59B H 0.554151 0.593951 0.968104 0.043 Uiso 0.670(3) 1 calc R U P B 2
C60B C 0.6575(3) 0.5985(6) 0.9558(3) 0.0402(12) Uani 0.670(3) 1 d . . P B 2
H60B H 0.683381 0.607831 1.008094 0.048 Uiso 0.670(3) 1 calc R U P B 2
C61B C 0.6983(3) 0.5935(5) 0.9042(3) 0.0340(10) Uani 0.670(3) 1 d . . P B 2
H61B H 0.751675 0.598884 0.921177 0.041 Uiso 0.670(3) 1 calc R U P B 2
C62B C 0.6602(2) 0.5804(5) 0.8279(3) 0.0297(9) Uani 0.670(3) 1 d . . P B 2
H62B H 0.687562 0.576842 0.792340 0.036 Uiso 0.670(3) 1 calc R U P B 2
C63B C 0.5820(2) 0.5725(4) 0.8034(2) 0.0254(9) Uani 0.670(3) 1 d . . P B 2
H63B H 0.556033 0.564197 0.751009 0.030 Uiso 0.670(3) 1 calc R U P B 2
O53 O 0.3279(6) 0.5989(12) 0.5001(6) 0.0528(18) Uani 0.379(3) 1 d . . P B 1
H53 H 0.307816 0.676938 0.486993 0.079 Uiso 0.379(3) 1 calc R U P B 1
C64A C 0.4077(2) 0.5802(4) 0.7256(3) 0.0303(10) Uani 0.379(3) 1 d . . P B 1
C65A C 0.4136(3) 0.4652(5) 0.6820(3) 0.0355(11) Uani 0.379(3) 1 d . . P B 1
H65A H 0.436161 0.381890 0.705969 0.043 Uiso 0.379(3) 1 calc R U P B 1
C66A C 0.3869(3) 0.4712(6) 0.6040(3) 0.0452(13) Uani 0.379(3) 1 d . . P B 1
H66A H 0.390855 0.392682 0.574344 0.054 Uiso 0.379(3) 1 calc R U P B 1
C67A C 0.3539(3) 0.5945(6) 0.5695(3) 0.0476(14) Uani 0.379(3) 1 d . . P B 1
C68A C 0.3469(3) 0.7081(6) 0.6118(4) 0.0463(14) Uani 0.379(3) 1 d . . P B 1
H68A H 0.323672 0.790815 0.587610 0.056 Uiso 0.379(3) 1 calc R U P B 1
C69A C 0.3735(3) 0.7015(5) 0.6889(3) 0.0380(12) Uani 0.379(3) 1 d . . P B 1
H69A H 0.368824 0.780371 0.718038 0.046 Uiso 0.379(3) 1 calc R U P B 1
C64B C 0.4077(2) 0.5802(4) 0.7256(3) 0.0303(10) Uani 0.621(3) 1 d . . P B 2
C65B C 0.4136(3) 0.4652(5) 0.6820(3) 0.0355(11) Uani 0.621(3) 1 d . . P B 2
H65B H 0.436161 0.381890 0.705969 0.043 Uiso 0.621(3) 1 calc R U P B 2
C66B C 0.3869(3) 0.4712(6) 0.6040(3) 0.0452(13) Uani 0.621(3) 1 d . . P B 2
H66B H 0.390855 0.392682 0.574344 0.054 Uiso 0.621(3) 1 calc R U P B 2
C67B C 0.3539(3) 0.5945(6) 0.5695(3) 0.0476(14) Uani 0.621(3) 1 d . . P B 2
H67B H 0.336057 0.599802 0.515934 0.057 Uiso 0.621(3) 1 calc R U P B 2
C68B C 0.3469(3) 0.7081(6) 0.6118(4) 0.0463(14) Uani 0.621(3) 1 d . . P B 2
H68B H 0.323672 0.790815 0.587610 0.056 Uiso 0.621(3) 1 calc R U P B 2
C69B C 0.3735(3) 0.7015(5) 0.6889(3) 0.0380(12) Uani 0.621(3) 1 d . . P B 2
H69B H 0.368824 0.780371 0.718038 0.046 Uiso 0.621(3) 1 calc R U P B 2



#------------------------------------------------------------------------------#
#                              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 C8B 1.797(4) . ?
P1 C8A 1.797(4) . ?
P1 C2A 1.819(4) . ?
P1 C2B 1.819(4) . ?
P1 C14B 1.821(5) . ?
P1 C14A 1.821(5) . ?
P1 B1 1.914(6) . ?
B1 H1A 1.19(2) . ?
B1 H1B 1.20(2) . ?
B1 H1C 1.21(2) . ?
O1 C5A 1.39(2) . ?
O1 H1 0.8400 . ?
C2A C7A 1.380(6) . ?
C2A C3A 1.401(6) . ?
C3A C4A 1.384(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.386(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.368(8) . ?
C6A C7A 1.398(7) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C2B C7B 1.380(6) . ?
C2B C3B 1.401(6) . ?
C3B C4B 1.384(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.368(8) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.398(7) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
O2 C11A 1.336(7) . ?
O2 H2 0.8400 . ?
C8A C13A 1.392(6) . ?
C8A C9A 1.416(6) . ?
C9A C10A 1.381(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.381(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.389(6) . ?
C12A C13A 1.390(6) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C8B C13B 1.392(6) . ?
C8B C9B 1.416(6) . ?
C9B C10B 1.381(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.381(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.389(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.390(6) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
O3 C17A 1.296(9) . ?
O3 H3 0.8400 . ?
C14A C15A 1.389(7) . ?
C14A C19A 1.397(6) . ?
C15A C16A 1.389(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.392(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.389(10) . ?
C18A C19A 1.398(9) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C14B C15B 1.389(7) . ?
C14B C19B 1.397(6) . ?
C15B C16B 1.389(8) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.392(8) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.389(10) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.398(9) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
P2 C64B 1.793(5) . ?
P2 C64A 1.793(5) . ?
P2 C58B 1.810(4) . ?
P2 C58A 1.810(4) . ?
P2 C52A 1.814(5) . ?
P2 C52B 1.814(5) . ?
P2 B51 1.933(6) . ?
B51 H51A 1.20(2) . ?
B51 H51B 1.19(2) . ?
B51 H51C 1.20(2) . ?
O51 C55A 1.331(15) . ?
O51 H51 0.8400 . ?
C52A C57A 1.385(7) . ?
C52A C53A 1.402(6) . ?
C53A C54A 1.379(7) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.374(8) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.381(8) . ?
C56A C57A 1.380(7) . ?
C56A H56A 0.9500 . ?
C57A H57A 0.9500 . ?
C52B C57B 1.385(7) . ?
C52B C53B 1.402(6) . ?
C53B C54B 1.379(7) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.374(8) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.381(8) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.380(7) . ?
C56B H56B 0.9500 . ?
C57B H57B 0.9500 . ?
O52 C61A 1.281(13) . ?
O52 H52 0.8400 . ?
C58A C59A 1.395(7) . ?
C58A C63A 1.396(6) . ?
C59A C60A 1.362(7) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.392(7) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.386(7) . ?
C62A C63A 1.392(6) . ?
C62A H62A 0.9500 . ?
C63A H63A 0.9500 . ?
C58B C59B 1.395(7) . ?
C58B C63B 1.396(6) . ?
C59B C60B 1.362(7) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.392(7) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.386(7) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.392(6) . ?
C62B H62B 0.9500 . ?
C63B H63B 0.9500 . ?
O53 C67A 1.233(11) . ?
O53 H53 0.8400 . ?
C64A C65A 1.394(7) . ?
C64A C69A 1.402(6) . ?
C65A C66A 1.384(8) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.397(8) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.374(9) . ?
C68A C69A 1.370(8) . ?
C68A H68A 0.9500 . ?
C69A H69A 0.9500 . ?
C64B C65B 1.394(7) . ?
C64B C69B 1.402(6) . ?
C65B C66B 1.384(8) . ?
C65B H65B 0.9500 . ?
C66B C67B 1.397(8) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.374(9) . ?
C67B H67B 0.9500 . ?
C68B C69B 1.370(8) . ?
C68B H68B 0.9500 . ?
C69B H69B 0.9500 . ?

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
C8A P1 C2A 106.5(2) . . ?
C8B P1 C2B 106.5(2) . . ?
C8B P1 C14B 107.0(2) . . ?
C2B P1 C14B 104.7(2) . . ?
C8A P1 C14A 107.0(2) . . ?
C2A P1 C14A 104.7(2) . . ?
C8B P1 B1 111.9(3) . . ?
C8A P1 B1 111.9(3) . . ?
C2A P1 B1 113.1(3) . . ?
C2B P1 B1 113.1(3) . . ?
C14B P1 B1 113.1(3) . . ?
C14A P1 B1 113.1(3) . . ?
P1 B1 H1A 97(4) . . ?
P1 B1 H1B 112(4) . . ?
H1A B1 H1B 121(5) . . ?
P1 B1 H1C 110(4) . . ?
H1A B1 H1C 111(5) . . ?
H1B B1 H1C 106(5) . . ?
C5A O1 H1 109.5 . . ?
C7A C2A C3A 119.3(4) . . ?
C7A C2A P1 123.4(3) . . ?
C3A C2A P1 117.3(3) . . ?
C4A C3A C2A 120.0(4) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0(4) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.3(5) . . ?
C6A C5A O1 120.2(9) . . ?
C4A C5A O1 117.8(8) . . ?
C5A C6A C7A 120.1(5) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A H6A 119.9 . . ?
C2A C7A C6A 120.2(4) . . ?
C2A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C7B C2B C3B 119.3(4) . . ?
C7B C2B P1 123.4(3) . . ?
C3B C2B P1 117.3(3) . . ?
C4B C3B C2B 120.0(4) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0(4) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.3(5) . . ?
C6B C5B H5B 119.9 . . ?
C4B C5B H5B 119.9 . . ?
C5B C6B C7B 120.1(5) . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B H6B 119.9 . . ?
C2B C7B C6B 120.2(4) . . ?
C2B C7B H7B 119.9 . . ?
C6B C7B H7B 119.9 . . ?
C11A O2 H2 109.5 . . ?
C13A C8A C9A 118.5(4) . . ?
C13A C8A P1 123.9(3) . . ?
C9A C8A P1 117.6(3) . . ?
C10A C9A C8A 120.4(4) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C11A C10A C9A 120.0(4) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
O2 C11A C10A 114.9(5) . . ?
O2 C11A C12A 124.2(5) . . ?
C10A C11A C12A 120.8(4) . . ?
C11A C12A C13A 119.4(4) . . ?
C11A C12A H12A 120.3 . . ?
C13A C12A H12A 120.3 . . ?
C12A C13A C8A 120.9(4) . . ?
C12A C13A H13A 119.5 . . ?
C8A C13A H13A 119.5 . . ?
C13B C8B C9B 118.5(4) . . ?
C13B C8B P1 123.9(3) . . ?
C9B C8B P1 117.6(3) . . ?
C10B C9B C8B 120.4(4) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C11B C10B C9B 120.0(4) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.8(4) . . ?
C10B C11B H11B 119.6 . . ?
C12B C11B H11B 119.6 . . ?
C11B C12B C13B 119.4(4) . . ?
C11B C12B H12B 120.3 . . ?
C13B C12B H12B 120.3 . . ?
C12B C13B C8B 120.9(4) . . ?
C12B C13B H13B 119.5 . . ?
C8B C13B H13B 119.5 . . ?
C17A O3 H3 109.5 . . ?
C15A C14A C19A 118.9(5) . . ?
C15A C14A P1 122.0(3) . . ?
C19A C14A P1 119.1(4) . . ?
C14A C15A C16A 121.3(5) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C15A C16A C17A 119.9(6) . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A H16A 120.1 . . ?
O3 C17A C18A 100.4(13) . . ?
O3 C17A C16A 136.8(13) . . ?
C18A C17A C16A 119.4(6) . . ?
C17A C18A C19A 120.7(5) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A H18A 119.7 . . ?
C14A C19A C18A 119.9(5) . . ?
C14A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C15B C14B C19B 118.9(5) . . ?
C15B C14B P1 122.0(3) . . ?
C19B C14B P1 119.1(4) . . ?
C14B C15B C16B 121.3(5) . . ?
C14B C15B H15B 119.4 . . ?
C16B C15B H15B 119.4 . . ?
C15B C16B C17B 119.9(6) . . ?
C15B C16B H16B 120.1 . . ?
C17B C16B H16B 120.1 . . ?
C18B C17B C16B 119.4(6) . . ?
C18B C17B H17B 120.3 . . ?
C16B C17B H17B 120.3 . . ?
C17B C18B C19B 120.7(5) . . ?
C17B C18B H18B 119.7 . . ?
C19B C18B H18B 119.7 . . ?
C14B C19B C18B 119.9(5) . . ?
C14B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C64B P2 C58B 107.4(2) . . ?
C64A P2 C58A 107.4(2) . . ?
C64A P2 C52A 105.0(2) . . ?
C58A P2 C52A 107.0(2) . . ?
C64B P2 C52B 105.0(2) . . ?
C58B P2 C52B 107.0(2) . . ?
C64B P2 B51 113.6(3) . . ?
C64A P2 B51 113.6(3) . . ?
C58B P2 B51 111.1(3) . . ?
C58A P2 B51 111.1(3) . . ?
C52A P2 B51 112.3(3) . . ?
C52B P2 B51 112.3(3) . . ?
P2 B51 H51A 105(4) . . ?
P2 B51 H51B 100(4) . . ?
H51A B51 H51B 112(5) . . ?
P2 B51 H51C 109(4) . . ?
H51A B51 H51C 118(5) . . ?
H51B B51 H51C 110(5) . . ?
C55A O51 H51 109.5 . . ?
C57A C52A C53A 119.1(4) . . ?
C57A C52A P2 123.4(3) . . ?
C53A C52A P2 117.5(4) . . ?
C54A C53A C52A 120.2(4) . . ?
C54A C53A H53A 119.9 . . ?
C52A C53A H53A 119.9 . . ?
C55A C54A C53A 120.0(4) . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
O51 C55A C54A 118.2(8) . . ?
O51 C55A C56A 121.0(8) . . ?
C54A C55A C56A 120.3(5) . . ?
C57A C56A C55A 120.2(5) . . ?
C57A C56A H56A 119.9 . . ?
C55A C56A H56A 119.9 . . ?
C56A C57A C52A 120.2(5) . . ?
C56A C57A H57A 119.9 . . ?
C52A C57A H57A 119.9 . . ?
C57B C52B C53B 119.1(4) . . ?
C57B C52B P2 123.4(3) . . ?
C53B C52B P2 117.5(4) . . ?
C54B C53B C52B 120.2(4) . . ?
C54B C53B H53B 119.9 . . ?
C52B C53B H53B 119.9 . . ?
C55B C54B C53B 120.0(4) . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C55B C56B 120.3(5) . . ?
C54B C55B H55B 119.8 . . ?
C56B C55B H55B 119.8 . . ?
C57B C56B C55B 120.2(5) . . ?
C57B C56B H56B 119.9 . . ?
C55B C56B H56B 119.9 . . ?
C56B C57B C52B 120.2(5) . . ?
C56B C57B H57B 119.9 . . ?
C52B C57B H57B 119.9 . . ?
C61A O52 H52 109.5 . . ?
C59A C58A C63A 118.9(4) . . ?
C59A C58A P2 118.9(3) . . ?
C63A C58A P2 122.1(3) . . ?
C60A C59A C58A 120.7(4) . . ?
C60A C59A H59A 119.6 . . ?
C58A C59A H59A 119.6 . . ?
C59A C60A C61A 120.8(5) . . ?
C59A C60A H60A 119.6 . . ?
C61A C60A H60A 119.6 . . ?
O52 C61A C62A 125.7(7) . . ?
O52 C61A C60A 115.0(7) . . ?
C62A C61A C60A 119.3(4) . . ?
C61A C62A C63A 120.1(4) . . ?
C61A C62A H62A 119.9 . . ?
C63A C62A H62A 119.9 . . ?
C62A C63A C58A 120.1(4) . . ?
C62A C63A H63A 120.0 . . ?
C58A C63A H63A 120.0 . . ?
C59B C58B C63B 118.9(4) . . ?
C59B C58B P2 118.9(3) . . ?
C63B C58B P2 122.1(3) . . ?
C60B C59B C58B 120.7(4) . . ?
C60B C59B H59B 119.6 . . ?
C58B C59B H59B 119.6 . . ?
C59B C60B C61B 120.8(5) . . ?
C59B C60B H60B 119.6 . . ?
C61B C60B H60B 119.6 . . ?
C62B C61B C60B 119.3(4) . . ?
C62B C61B H61B 120.4 . . ?
C60B C61B H61B 120.4 . . ?
C61B C62B C63B 120.1(4) . . ?
C61B C62B H62B 119.9 . . ?
C63B C62B H62B 119.9 . . ?
C62B C63B C58B 120.1(4) . . ?
C62B C63B H63B 120.0 . . ?
C58B C63B H63B 120.0 . . ?
C67A O53 H53 109.5 . . ?
C65A C64A C69A 118.6(5) . . ?
C65A C64A P2 122.0(3) . . ?
C69A C64A P2 119.3(4) . . ?
C66A C65A C64A 120.6(5) . . ?
C66A C65A H65A 119.7 . . ?
C64A C65A H65A 119.7 . . ?
C65A C66A C67A 119.0(5) . . ?
C65A C66A H66A 120.5 . . ?
C67A C66A H66A 120.5 . . ?
O53 C67A C68A 119.7(7) . . ?
O53 C67A C66A 119.3(8) . . ?
C68A C67A C66A 121.0(5) . . ?
C69A C68A C67A 119.7(5) . . ?
C69A C68A H68A 120.2 . . ?
C67A C68A H68A 120.2 . . ?
C68A C69A C64A 121.0(5) . . ?
C68A C69A H69A 119.5 . . ?
C64A C69A H69A 119.5 . . ?
C65B C64B C69B 118.6(5) . . ?
C65B C64B P2 122.0(3) . . ?
C69B C64B P2 119.3(4) . . ?
C66B C65B C64B 120.6(5) . . ?
C66B C65B H65B 119.7 . . ?
C64B C65B H65B 119.7 . . ?
C65B C66B C67B 119.0(5) . . ?
C65B C66B H66B 120.5 . . ?
C67B C66B H66B 120.5 . . ?
C68B C67B C66B 121.0(5) . . ?
C68B C67B H67B 119.5 . . ?
C66B C67B H67B 119.5 . . ?
C69B C68B C67B 119.7(5) . . ?
C69B C68B H68B 120.2 . . ?
C67B C68B H68B 120.2 . . ?
C68B C69B C64B 121.0(5) . . ?
C68B C69B H69B 119.5 . . ?
C64B C69B H69B 119.5 . . ?

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
C8A P1 C2A C7A -3.6(5) . . . . ?
C14A P1 C2A C7A 109.5(4) . . . . ?
B1 P1 C2A C7A -126.9(5) . . . . ?
C8A P1 C2A C3A 176.6(4) . . . . ?
C14A P1 C2A C3A -70.3(4) . . . . ?
B1 P1 C2A C3A 53.3(5) . . . . ?
C7A C2A C3A C4A -0.8(7) . . . . ?
P1 C2A C3A C4A 179.0(4) . . . . ?
C2A C3A C4A C5A -1.0(8) . . . . ?
C3A C4A C5A C6A 2.6(9) . . . . ?
C3A C4A C5A O1 -162.8(10) . . . . ?
C4A C5A C6A C7A -2.4(9) . . . . ?
O1 C5A C6A C7A 162.7(10) . . . . ?
C3A C2A C7A C6A 1.1(8) . . . . ?
P1 C2A C7A C6A -178.7(4) . . . . ?
C5A C6A C7A C2A 0.5(9) . . . . ?
C8B P1 C2B C7B -3.6(5) . . . . ?
C14B P1 C2B C7B 109.5(4) . . . . ?
B1 P1 C2B C7B -126.9(5) . . . . ?
C8B P1 C2B C3B 176.6(4) . . . . ?
C14B P1 C2B C3B -70.3(4) . . . . ?
B1 P1 C2B C3B 53.3(5) . . . . ?
C7B C2B C3B C4B -0.8(7) . . . . ?
P1 C2B C3B C4B 179.0(4) . . . . ?
C2B C3B C4B C5B -1.0(8) . . . . ?
C3B C4B C5B C6B 2.6(9) . . . . ?
C4B C5B C6B C7B -2.4(9) . . . . ?
C3B C2B C7B C6B 1.1(8) . . . . ?
P1 C2B C7B C6B -178.7(4) . . . . ?
C5B C6B C7B C2B 0.5(9) . . . . ?
C2A P1 C8A C13A 108.5(4) . . . . ?
C14A P1 C8A C13A -3.0(4) . . . . ?
B1 P1 C8A C13A -127.4(4) . . . . ?
C2A P1 C8A C9A -73.5(4) . . . . ?
C14A P1 C8A C9A 175.0(3) . . . . ?
B1 P1 C8A C9A 50.6(5) . . . . ?
C13A C8A C9A C10A -1.1(7) . . . . ?
P1 C8A C9A C10A -179.2(4) . . . . ?
C8A C9A C10A C11A 1.4(7) . . . . ?
C9A C10A C11A O2 -178.0(5) . . . . ?
C9A C10A C11A C12A -1.0(7) . . . . ?
O2 C11A C12A C13A 176.9(5) . . . . ?
C10A C11A C12A C13A 0.2(7) . . . . ?
C11A C12A C13A C8A 0.2(7) . . . . ?
C9A C8A C13A C12A 0.2(6) . . . . ?
P1 C8A C13A C12A 178.2(3) . . . . ?
C2B P1 C8B C13B 108.5(4) . . . . ?
C14B P1 C8B C13B -3.0(4) . . . . ?
B1 P1 C8B C13B -127.4(4) . . . . ?
C2B P1 C8B C9B -73.5(4) . . . . ?
C14B P1 C8B C9B 175.0(3) . . . . ?
B1 P1 C8B C9B 50.6(5) . . . . ?
C13B C8B C9B C10B -1.1(7) . . . . ?
P1 C8B C9B C10B -179.2(4) . . . . ?
C8B C9B C10B C11B 1.4(7) . . . . ?
C9B C10B C11B C12B -1.0(7) . . . . ?
C10B C11B C12B C13B 0.2(7) . . . . ?
C11B C12B C13B C8B 0.2(7) . . . . ?
C9B C8B C13B C12B 0.2(6) . . . . ?
P1 C8B C13B C12B 178.2(3) . . . . ?
C8A P1 C14A C15A 70.5(4) . . . . ?
C2A P1 C14A C15A -42.2(4) . . . . ?
B1 P1 C14A C15A -165.8(4) . . . . ?
C8A P1 C14A C19A -110.5(4) . . . . ?
C2A P1 C14A C19A 136.8(4) . . . . ?
B1 P1 C14A C19A 13.2(4) . . . . ?
C19A C14A C15A C16A 0.5(7) . . . . ?
P1 C14A C15A C16A 179.5(4) . . . . ?
C14A C15A C16A C17A -0.6(9) . . . . ?
C15A C16A C17A O3 -153.7(16) . . . . ?
C15A C16A C17A C18A 0.5(9) . . . . ?
O3 C17A C18A C19A 162.1(11) . . . . ?
C16A C17A C18A C19A -0.4(9) . . . . ?
C15A C14A C19A C18A -0.3(7) . . . . ?
P1 C14A C19A C18A -179.3(4) . . . . ?
C17A C18A C19A C14A 0.2(8) . . . . ?
C8B P1 C14B C15B 70.5(4) . . . . ?
C2B P1 C14B C15B -42.2(4) . . . . ?
B1 P1 C14B C15B -165.8(4) . . . . ?
C8B P1 C14B C19B -110.5(4) . . . . ?
C2B P1 C14B C19B 136.8(4) . . . . ?
B1 P1 C14B C19B 13.2(4) . . . . ?
C19B C14B C15B C16B 0.5(7) . . . . ?
P1 C14B C15B C16B 179.5(4) . . . . ?
C14B C15B C16B C17B -0.6(9) . . . . ?
C15B C16B C17B C18B 0.5(9) . . . . ?
C16B C17B C18B C19B -0.4(9) . . . . ?
C15B C14B C19B C18B -0.3(7) . . . . ?
P1 C14B C19B C18B -179.3(4) . . . . ?
C17B C18B C19B C14B 0.2(8) . . . . ?
C64A P2 C52A C57A 109.9(4) . . . . ?
C58A P2 C52A C57A -3.9(5) . . . . ?
B51 P2 C52A C57A -126.1(5) . . . . ?
C64A P2 C52A C53A -68.2(4) . . . . ?
C58A P2 C52A C53A 178.0(4) . . . . ?
B51 P2 C52A C53A 55.8(5) . . . . ?
C57A C52A C53A C54A -0.4(7) . . . . ?
P2 C52A C53A C54A 177.8(4) . . . . ?
C52A C53A C54A C55A 0.3(8) . . . . ?
C53A C54A C55A O51 -171.9(8) . . . . ?
C53A C54A C55A C56A 0.2(8) . . . . ?
O51 C55A C56A C57A 171.3(9) . . . . ?
C54A C55A C56A C57A -0.6(8) . . . . ?
C55A C56A C57A C52A 0.5(8) . . . . ?
C53A C52A C57A C56A 0.0(8) . . . . ?
P2 C52A C57A C56A -178.1(4) . . . . ?
C64B P2 C52B C57B 109.9(4) . . . . ?
C58B P2 C52B C57B -3.9(5) . . . . ?
B51 P2 C52B C57B -126.1(5) . . . . ?
C64B P2 C52B C53B -68.2(4) . . . . ?
C58B P2 C52B C53B 178.0(4) . . . . ?
B51 P2 C52B C53B 55.8(5) . . . . ?
C57B C52B C53B C54B -0.4(7) . . . . ?
P2 C52B C53B C54B 177.8(4) . . . . ?
C52B C53B C54B C55B 0.3(8) . . . . ?
C53B C54B C55B C56B 0.2(8) . . . . ?
C54B C55B C56B C57B -0.6(8) . . . . ?
C55B C56B C57B C52B 0.5(8) . . . . ?
C53B C52B C57B C56B 0.0(8) . . . . ?
P2 C52B C57B C56B -178.1(4) . . . . ?
C64A P2 C58A C59A 172.5(4) . . . . ?
C52A P2 C58A C59A -75.3(4) . . . . ?
B51 P2 C58A C59A 47.6(5) . . . . ?
C64A P2 C58A C63A -3.9(4) . . . . ?
C52A P2 C58A C63A 108.3(4) . . . . ?
B51 P2 C58A C63A -128.7(4) . . . . ?
C63A C58A C59A C60A -0.4(7) . . . . ?
P2 C58A C59A C60A -176.8(4) . . . . ?
C58A C59A C60A C61A 0.0(8) . . . . ?
C59A C60A C61A O52 179.5(8) . . . . ?
C59A C60A C61A C62A 0.2(8) . . . . ?
O52 C61A C62A C63A -179.1(8) . . . . ?
C60A C61A C62A C63A 0.0(7) . . . . ?
C61A C62A C63A C58A -0.4(7) . . . . ?
C59A C58A C63A C62A 0.6(6) . . . . ?
P2 C58A C63A C62A 177.0(3) . . . . ?
C64B P2 C58B C59B 172.5(4) . . . . ?
C52B P2 C58B C59B -75.3(4) . . . . ?
B51 P2 C58B C59B 47.6(5) . . . . ?
C64B P2 C58B C63B -3.9(4) . . . . ?
C52B P2 C58B C63B 108.3(4) . . . . ?
B51 P2 C58B C63B -128.7(4) . . . . ?
C63B C58B C59B C60B -0.4(7) . . . . ?
P2 C58B C59B C60B -176.8(4) . . . . ?
C58B C59B C60B C61B 0.0(8) . . . . ?
C59B C60B C61B C62B 0.2(8) . . . . ?
C60B C61B C62B C63B 0.0(7) . . . . ?
C61B C62B C63B C58B -0.4(7) . . . . ?
C59B C58B C63B C62B 0.6(6) . . . . ?
P2 C58B C63B C62B 177.0(3) . . . . ?
C58A P2 C64A C65A 72.7(4) . . . . ?
C52A P2 C64A C65A -40.9(4) . . . . ?
B51 P2 C64A C65A -164.0(4) . . . . ?
C58A P2 C64A C69A -109.2(4) . . . . ?
C52A P2 C64A C69A 137.2(4) . . . . ?
B51 P2 C64A C69A 14.1(4) . . . . ?
C69A C64A C65A C66A 0.6(7) . . . . ?
P2 C64A C65A C66A 178.7(4) . . . . ?
C64A C65A C66A C67A 0.1(8) . . . . ?
C65A C66A C67A O53 -177.8(7) . . . . ?
C65A C66A C67A C68A -0.9(8) . . . . ?
O53 C67A C68A C69A 177.9(7) . . . . ?
C66A C67A C68A C69A 1.0(8) . . . . ?
C67A C68A C69A C64A -0.3(7) . . . . ?
C65A C64A C69A C68A -0.5(7) . . . . ?
P2 C64A C69A C68A -178.7(4) . . . . ?
C58B P2 C64B C65B 72.7(4) . . . . ?
C52B P2 C64B C65B -40.9(4) . . . . ?
B51 P2 C64B C65B -164.0(4) . . . . ?
C58B P2 C64B C69B -109.2(4) . . . . ?
C52B P2 C64B C69B 137.2(4) . . . . ?
B51 P2 C64B C69B 14.1(4) . . . . ?
C69B C64B C65B C66B 0.6(7) . . . . ?
P2 C64B C65B C66B 178.7(4) . . . . ?
C64B C65B C66B C67B 0.1(8) . . . . ?
C65B C66B C67B C68B -0.9(8) . . . . ?
C66B C67B C68B C69B 1.0(8) . . . . ?
C67B C68B C69B C64B -0.3(7) . . . . ?
C65B C64B C69B C68B -0.5(7) . . . . ?
P2 C64B C69B C68B -178.7(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


