# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_GA301
_database_code_depnum_ccdc_archive 'CCDC 1526882'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H24 O8 P2'
_chemical_formula_sum            'C36 H24 O8 P2'
_chemical_formula_weight         646.49
_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                   11.0531(5)
_cell_length_b                   12.0593(6)
_cell_length_c                   12.8518(7)
_cell_angle_alpha                63.248(2)
_cell_angle_beta                 75.096(2)
_cell_angle_gamma                88.790(2)
_cell_volume                     1469.31(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             668
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.205
_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  0.930
_exptl_absorpt_correction_T_max  0.980

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_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  0.0408
_diffrn_reflns_av_uneti/neti     0.0308
_diffrn_reflns_number            29375
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             6741
_reflns_number_gt                5591
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR97 (ALtomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             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)+(0.0502P)²+0.6014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6741
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.053

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

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
C1 C 0.34477(13) 0.46956(13) 0.31944(12) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.38368(15) 0.56852(14) 0.33647(14) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.468448 0.579529 0.336685 0.024 Uiso 1 1 calc R U . . .
C3 C 0.30059(17) 0.65058(15) 0.35300(15) 0.0240(3) Uani 1 1 d . . . . .
H3 H 0.328355 0.716827 0.365046 0.029 Uiso 1 1 calc R U . . .
C4 C 0.17674(17) 0.63599(15) 0.35197(15) 0.0255(4) Uani 1 1 d . . . . .
H4 H 0.120198 0.693239 0.361754 0.031 Uiso 1 1 calc R U . . .
C5 C 0.13555(15) 0.53812(15) 0.33671(14) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.050691 0.527156 0.336711 0.026 Uiso 1 1 calc R U . . .
C6 C 0.21978(14) 0.45644(13) 0.32144(13) 0.0153(3) Uani 1 1 d . . . . .
O6 O 0.17306(10) 0.35172(10) 0.31612(9) 0.0177(2) Uani 1 1 d . . . . .
O7 O 0.23378(11) 0.45906(10) 0.08269(10) 0.0222(2) Uani 1 1 d . . . . .
O8 O 0.23444(9) 0.22677(10) 0.20209(9) 0.0166(2) Uani 1 1 d . . . . .
C10 C 0.17737(13) 0.10690(14) 0.29439(13) 0.0155(3) Uani 1 1 d . . . . .
C11 C 0.23705(14) 0.04151(15) 0.38242(14) 0.0204(3) Uani 1 1 d . . . . .
H11 H 0.312015 0.077836 0.383232 0.024 Uiso 1 1 calc R U . . .
C12 C 0.18540(16) -0.07861(16) 0.46996(15) 0.0241(3) Uani 1 1 d . . . . .
H12 H 0.224477 -0.124805 0.532162 0.029 Uiso 1 1 calc R U . . .
C13 C 0.07708(15) -0.13126(15) 0.46688(14) 0.0215(3) Uani 1 1 d . . . . .
H13 H 0.042973 -0.214010 0.526251 0.026 Uiso 1 1 calc R U . . .
C14 C 0.01812(14) -0.06404(14) 0.37777(13) 0.0187(3) Uani 1 1 d . . . . .
H14 H -0.056353 -0.101028 0.376798 0.022 Uiso 1 1 calc R U . . .
C15 C 0.06711(14) 0.05777(14) 0.28916(13) 0.0157(3) Uani 1 1 d . . . . .
C16 C 0.00534(13) 0.13068(14) 0.19311(13) 0.0162(3) Uani 1 1 d . . . . .
C17 C -0.03891(14) 0.07536(15) 0.13275(14) 0.0198(3) Uani 1 1 d . . . . .
H17 H -0.031239 -0.010526 0.155316 0.024 Uiso 1 1 calc R U . . .
C18 C -0.09358(15) 0.14381(16) 0.04084(15) 0.0238(3) Uani 1 1 d . . . . .
H18 H -0.121949 0.104954 0.000143 0.029 Uiso 1 1 calc R U . . .
C19 C -0.10728(15) 0.26881(16) 0.00765(14) 0.0231(3) Uani 1 1 d . . . . .
H19 H -0.144949 0.315351 -0.055588 0.028 Uiso 1 1 calc R U . . .
C20 C -0.06579(14) 0.32614(15) 0.06708(14) 0.0199(3) Uani 1 1 d . . . . .
H20 H -0.075663 0.411445 0.045870 0.024 Uiso 1 1 calc R U . . .
C21 C -0.00996(13) 0.25620(14) 0.15753(13) 0.0163(3) Uani 1 1 d . . . . .
O22 O 0.02731(9) 0.31352(10) 0.22111(9) 0.0174(2) Uani 1 1 d . . . . .
C31 C 0.43513(13) 0.38356(13) 0.29738(13) 0.0146(3) Uani 1 1 d . . . . .
C32 C 0.48815(14) 0.39860(14) 0.18002(13) 0.0183(3) Uani 1 1 d . . . . .
H32 H 0.465447 0.463628 0.113833 0.022 Uiso 1 1 calc R U . . .
C33 C 0.57322(15) 0.32015(15) 0.15884(14) 0.0214(3) Uani 1 1 d . . . . .
H33 H 0.608968 0.332161 0.078435 0.026 Uiso 1 1 calc R U . . .
C34 C 0.60638(14) 0.22419(15) 0.25453(14) 0.0207(3) Uani 1 1 d . . . . .
H34 H 0.664260 0.170071 0.239782 0.025 Uiso 1 1 calc R U . . .
C35 C 0.55497(14) 0.20708(14) 0.37210(14) 0.0193(3) Uani 1 1 d . . . . .
H35 H 0.576739 0.141143 0.438327 0.023 Uiso 1 1 calc R U . . .
C36 C 0.47162(14) 0.28762(14) 0.39108(13) 0.0154(3) Uani 1 1 d . . . . .
O37 O 0.42494(11) 0.27776(10) 0.50799(9) 0.0199(2) Uani 1 1 d . . . . .
O38 O 0.31814(11) 0.05308(10) 0.60150(10) 0.0211(2) Uani 1 1 d . . . . .
O39 O 0.23050(9) 0.20142(10) 0.68218(9) 0.0165(2) Uani 1 1 d . . . . .
C40 C 0.24227(13) 0.29064(14) 0.72279(13) 0.0163(3) Uani 1 1 d . . . . .
C41 C 0.20779(14) 0.40752(15) 0.65901(15) 0.0221(3) Uani 1 1 d . . . . .
H41 H 0.183153 0.428044 0.587437 0.027 Uiso 1 1 calc R U . . .
C42 C 0.20986(16) 0.49484(16) 0.70180(17) 0.0288(4) Uani 1 1 d . . . . .
H42 H 0.186868 0.576075 0.659152 0.035 Uiso 1 1 calc R U . . .
C43 C 0.24544(16) 0.46312(16) 0.80643(17) 0.0276(4) Uani 1 1 d . . . . .
H43 H 0.245710 0.522416 0.836079 0.033 Uiso 1 1 calc R U . . .
C44 C 0.28060(15) 0.34569(16) 0.86816(15) 0.0230(3) Uani 1 1 d . . . . .
H44 H 0.305253 0.325554 0.939644 0.028 Uiso 1 1 calc R U . . .
C45 C 0.28060(13) 0.25562(14) 0.82731(13) 0.0168(3) Uani 1 1 d . . . . .
C46 C 0.31737(13) 0.12944(14) 0.89364(13) 0.0163(3) Uani 1 1 d . . . . .
C47 C 0.28067(15) 0.06622(16) 1.02073(14) 0.0215(3) Uani 1 1 d . . . . .
H47 H 0.232465 0.105644 1.064520 0.026 Uiso 1 1 calc R U . . .
C48 C 0.31305(16) -0.05206(16) 1.08366(14) 0.0258(4) Uani 1 1 d . . . . .
H48 H 0.286055 -0.093424 1.169796 0.031 Uiso 1 1 calc R U . . .
C49 C 0.38478(16) -0.11076(16) 1.02174(15) 0.0254(4) Uani 1 1 d . . . . .
H49 H 0.406242 -0.192497 1.065203 0.031 Uiso 1 1 calc R U . . .
C50 C 0.42523(15) -0.04930(15) 0.89546(14) 0.0210(3) Uani 1 1 d . . . . .
H50 H 0.475857 -0.087791 0.851981 0.025 Uiso 1 1 calc R U . . .
C51 C 0.39065(13) 0.06823(14) 0.83460(13) 0.0159(3) Uani 1 1 d . . . . .
O52 O 0.44024(9) 0.13267(10) 0.70698(9) 0.0170(2) Uani 1 1 d . . . . .
P1 P 0.17312(4) 0.34862(4) 0.19459(3) 0.01518(9) Uani 1 1 d . . . . .
P2 P 0.35091(4) 0.15573(3) 0.62240(3) 0.01461(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.386(2) . ?
C1 C2 1.401(2) . ?
C1 C31 1.4928(19) . ?
C2 C3 1.385(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 O6 1.4106(17) . ?
O6 P1 1.5789(11) . ?
O7 P1 1.4522(11) . ?
O8 C10 1.4159(17) . ?
O8 P1 1.5786(11) . ?
C10 C11 1.377(2) . ?
C10 C15 1.396(2) . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.481(2) . ?
C16 C21 1.391(2) . ?
C16 C17 1.400(2) . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(2) . ?
C20 H20 0.9500 . ?
C21 O22 1.4173(17) . ?
O22 P1 1.5840(11) . ?
C31 C36 1.388(2) . ?
C31 C32 1.398(2) . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(2) . ?
C35 H35 0.9500 . ?
C36 O37 1.4074(17) . ?
O37 P2 1.5751(11) . ?
O38 P2 1.4505(11) . ?
O39 C40 1.4118(17) . ?
O39 P2 1.5778(11) . ?
C40 C41 1.379(2) . ?
C40 C45 1.392(2) . ?
C41 C42 1.393(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.403(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.480(2) . ?
C46 C51 1.393(2) . ?
C46 C47 1.402(2) . ?
C47 C48 1.380(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(2) . ?
C50 H50 0.9500 . ?
C51 O52 1.4151(17) . ?
O52 P2 1.5819(11) . ?

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
C6 C1 C2 117.29(13) . . ?
C6 C1 C31 121.48(13) . . ?
C2 C1 C31 121.22(13) . . ?
C3 C2 C1 121.09(14) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.98(14) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.06(15) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.06(15) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 122.50(14) . . ?
C5 C6 O6 117.91(13) . . ?
C1 C6 O6 119.44(13) . . ?
C6 O6 P1 124.16(9) . . ?
C10 O8 P1 121.08(9) . . ?
C11 C10 C15 122.92(14) . . ?
C11 C10 O8 118.04(13) . . ?
C15 C10 O8 118.96(13) . . ?
C10 C11 C12 118.62(14) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 120.19(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.42(15) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 120.70(14) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 117.15(13) . . ?
C10 C15 C16 121.52(13) . . ?
C14 C15 C16 121.32(13) . . ?
C21 C16 C17 117.04(14) . . ?
C21 C16 C15 122.20(13) . . ?
C17 C16 C15 120.76(14) . . ?
C18 C17 C16 121.01(15) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.41(15) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.98(15) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 118.52(15) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C16 123.04(14) . . ?
C20 C21 O22 118.26(13) . . ?
C16 C21 O22 118.61(13) . . ?
C21 O22 P1 118.10(9) . . ?
C36 C31 C32 117.41(13) . . ?
C36 C31 C1 121.85(13) . . ?
C32 C31 C1 120.73(13) . . ?
C33 C32 C31 120.98(14) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.19(14) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.00(14) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 118.89(14) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 122.51(13) . . ?
C35 C36 O37 120.02(13) . . ?
C31 C36 O37 117.41(13) . . ?
C36 O37 P2 123.99(9) . . ?
C40 O39 P2 120.80(9) . . ?
C41 C40 C45 123.33(14) . . ?
C41 C40 O39 117.20(13) . . ?
C45 C40 O39 119.37(13) . . ?
C40 C41 C42 118.56(15) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C43 C42 C41 119.91(16) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.41(15) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 121.29(15) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C44 116.47(14) . . ?
C40 C45 C46 122.06(13) . . ?
C44 C45 C46 121.45(14) . . ?
C51 C46 C47 116.62(14) . . ?
C51 C46 C45 122.51(13) . . ?
C47 C46 C45 120.87(14) . . ?
C48 C47 C46 121.45(15) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 120.30(15) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 119.68(15) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 118.95(15) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C46 122.98(14) . . ?
C50 C51 O52 118.01(13) . . ?
C46 C51 O52 118.83(13) . . ?
C51 O52 P2 120.10(9) . . ?
O7 P1 O8 112.25(6) . . ?
O7 P1 O6 116.26(6) . . ?
O8 P1 O6 105.43(6) . . ?
O7 P1 O22 117.23(6) . . ?
O8 P1 O22 104.31(6) . . ?
O6 P1 O22 99.73(6) . . ?
O38 P2 O37 116.91(6) . . ?
O38 P2 O39 111.81(6) . . ?
O37 P2 O39 104.70(6) . . ?
O38 P2 O52 117.81(6) . . ?
O37 P2 O52 99.57(6) . . ?
O39 P2 O52 104.30(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
C6 C1 C2 C3 -0.8(2) . . . . ?
C31 C1 C2 C3 177.89(14) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C4 C5 C6 O6 174.87(13) . . . . ?
C2 C1 C6 C5 1.5(2) . . . . ?
C31 C1 C6 C5 -177.26(14) . . . . ?
C2 C1 C6 O6 -174.10(12) . . . . ?
C31 C1 C6 O6 7.2(2) . . . . ?
C5 C6 O6 P1 93.25(15) . . . . ?
C1 C6 O6 P1 -91.00(15) . . . . ?
P1 O8 C10 C11 -110.92(13) . . . . ?
P1 O8 C10 C15 72.13(15) . . . . ?
C15 C10 C11 C12 0.0(2) . . . . ?
O8 C10 C11 C12 -176.84(13) . . . . ?
C10 C11 C12 C13 0.9(2) . . . . ?
C11 C12 C13 C14 -1.0(2) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C11 C10 C15 C14 -0.7(2) . . . . ?
O8 C10 C15 C14 176.07(12) . . . . ?
C11 C10 C15 C16 -179.96(13) . . . . ?
O8 C10 C15 C16 -3.2(2) . . . . ?
C13 C14 C15 C10 0.6(2) . . . . ?
C13 C14 C15 C16 179.83(13) . . . . ?
C10 C15 C16 C21 -43.5(2) . . . . ?
C14 C15 C16 C21 137.24(15) . . . . ?
C10 C15 C16 C17 135.57(15) . . . . ?
C14 C15 C16 C17 -43.6(2) . . . . ?
C21 C16 C17 C18 0.9(2) . . . . ?
C15 C16 C17 C18 -178.25(14) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 C21 0.8(2) . . . . ?
C19 C20 C21 C16 -0.8(2) . . . . ?
C19 C20 C21 O22 -177.42(13) . . . . ?
C17 C16 C21 C20 0.0(2) . . . . ?
C15 C16 C21 C20 179.11(13) . . . . ?
C17 C16 C21 O22 176.55(12) . . . . ?
C15 C16 C21 O22 -4.3(2) . . . . ?
C20 C21 O22 P1 -107.41(13) . . . . ?
C16 C21 O22 P1 75.85(15) . . . . ?
C6 C1 C31 C36 -102.63(17) . . . . ?
C2 C1 C31 C36 78.71(19) . . . . ?
C6 C1 C31 C32 78.55(19) . . . . ?
C2 C1 C31 C32 -100.11(17) . . . . ?
C36 C31 C32 C33 0.3(2) . . . . ?
C1 C31 C32 C33 179.16(14) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C33 C34 C35 -0.5(2) . . . . ?
C33 C34 C35 C36 -0.4(2) . . . . ?
C34 C35 C36 C31 1.4(2) . . . . ?
C34 C35 C36 O37 -175.62(13) . . . . ?
C32 C31 C36 C35 -1.3(2) . . . . ?
C1 C31 C36 C35 179.85(14) . . . . ?
C32 C31 C36 O37 175.78(13) . . . . ?
C1 C31 C36 O37 -3.1(2) . . . . ?
C35 C36 O37 P2 -57.83(18) . . . . ?
C31 C36 O37 P2 125.02(13) . . . . ?
P2 O39 C40 C41 110.80(13) . . . . ?
P2 O39 C40 C45 -72.73(15) . . . . ?
C45 C40 C41 C42 -0.8(2) . . . . ?
O39 C40 C41 C42 175.54(13) . . . . ?
C40 C41 C42 C43 -0.3(2) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C42 C43 C44 C45 -0.4(2) . . . . ?
C41 C40 C45 C44 1.2(2) . . . . ?
O39 C40 C45 C44 -175.02(12) . . . . ?
C41 C40 C45 C46 -179.84(14) . . . . ?
O39 C40 C45 C46 3.9(2) . . . . ?
C43 C44 C45 C40 -0.6(2) . . . . ?
C43 C44 C45 C46 -179.58(14) . . . . ?
C40 C45 C46 C51 41.6(2) . . . . ?
C44 C45 C46 C51 -139.54(15) . . . . ?
C40 C45 C46 C47 -139.32(15) . . . . ?
C44 C45 C46 C47 39.6(2) . . . . ?
C51 C46 C47 C48 -1.6(2) . . . . ?
C45 C46 C47 C48 179.22(14) . . . . ?
C46 C47 C48 C49 0.9(2) . . . . ?
C47 C48 C49 C50 0.6(2) . . . . ?
C48 C49 C50 C51 -1.3(2) . . . . ?
C49 C50 C51 C46 0.5(2) . . . . ?
C49 C50 C51 O52 175.48(13) . . . . ?
C47 C46 C51 C50 1.0(2) . . . . ?
C45 C46 C51 C50 -179.89(14) . . . . ?
C47 C46 C51 O52 -174.01(12) . . . . ?
C45 C46 C51 O52 5.1(2) . . . . ?
C50 C51 O52 P2 110.77(13) . . . . ?
C46 C51 O52 P2 -73.99(15) . . . . ?
C10 O8 P1 O7 -170.11(10) . . . . ?
C10 O8 P1 O6 62.38(11) . . . . ?
C10 O8 P1 O22 -42.19(11) . . . . ?
C6 O6 P1 O7 4.46(14) . . . . ?
C6 O6 P1 O8 129.51(11) . . . . ?
C6 O6 P1 O22 -122.59(11) . . . . ?
C21 O22 P1 O7 76.76(12) . . . . ?
C21 O22 P1 O8 -48.04(11) . . . . ?
C21 O22 P1 O6 -156.85(10) . . . . ?
C36 O37 P2 O38 -6.89(14) . . . . ?
C36 O37 P2 O39 -131.20(11) . . . . ?
C36 O37 P2 O52 121.15(11) . . . . ?
C40 O39 P2 O38 172.65(10) . . . . ?
C40 O39 P2 O37 -59.85(11) . . . . ?
C40 O39 P2 O52 44.29(12) . . . . ?
C51 O52 P2 O38 -79.52(12) . . . . ?
C51 O52 P2 O37 153.05(11) . . . . ?
C51 O52 P2 O39 45.08(12) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR GA301                                                #
#----------------------------------------------------------------------------#
