# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_a15_a69m_a
_database_code_depnum_ccdc_archive 'CCDC 1508406'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 B F15 O P'
_chemical_formula_weight         744.32

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.866(3)
_cell_length_b                   15.691(4)
_cell_length_c                   15.444(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.980(4)
_cell_angle_gamma                90
_cell_volume                     3094.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22145
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_max         24.493
_diffrn_reflns_theta_full        24.493
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5090
_reflns_number_gt                4128
_reflns_threshold_expression     'I > 2σ(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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         5090
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.1338
_refine_ls_wR_factor_ref         0.2872
_refine_ls_wR_factor_gt          0.2798
_refine_ls_goodness_of_fit_ref   1.607
_refine_ls_restrained_S_all      1.607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.60379(11) 0.54831(9) 0.23977(9) 0.0146(4) Uani 1 1 d . . . . .
F1 F 0.3124(3) 0.3972(2) 0.0784(2) 0.0211(8) Uani 1 1 d . . . . .
F10 F 0.6160(3) 0.2808(2) 0.3537(3) 0.0299(10) Uani 1 1 d . . . . .
F11 F 0.6095(3) 0.2918(2) 0.1541(2) 0.0278(9) Uani 1 1 d . . . . .
F2 F 0.1393(3) 0.4896(2) 0.0500(2) 0.0265(9) Uani 1 1 d . . . . .
F4 F 0.1120(3) 0.4935(2) 0.3499(2) 0.0319(9) Uani 1 1 d . . . . .
F8 F 0.4638(3) 0.1265(2) 0.5642(2) 0.0279(9) Uani 1 1 d . . . . .
F6 F 0.2466(3) 0.2473(2) 0.3323(3) 0.0352(10) Uani 1 1 d . . . . .
F5 F 0.2901(3) 0.4067(2) 0.3815(2) 0.0270(9) Uani 1 1 d . . . . .
F3 F 0.0355(3) 0.5392(2) 0.1848(2) 0.0298(9) Uani 1 1 d . . . . .
F12 F 0.6147(3) 0.1809(2) 0.0267(2) 0.0304(9) Uani 1 1 d . . . . .
F15 F 0.2499(3) 0.2279(2) 0.1610(3) 0.0334(10) Uani 1 1 d . . . . .
F7 F 0.2703(3) 0.1553(2) 0.4762(3) 0.0332(10) Uani 1 1 d . . . . .
F9 F 0.6354(3) 0.1899(2) 0.4975(3) 0.0368(11) Uani 1 1 d . . . . .
O1 O 0.5067(3) 0.3984(2) 0.2633(2) 0.0171(9) Uani 1 1 d . . . . .
F13 F 0.4414(3) 0.0904(2) -0.0362(2) 0.0380(11) Uani 1 1 d . . . . .
F14 F 0.2585(3) 0.1173(2) 0.0335(3) 0.0448(12) Uani 1 1 d . . . . .
B1 B 0.4188(5) 0.3361(4) 0.2479(4) 0.0179(15) Uani 1 1 d . . . . .
C1 C 0.5127(5) 0.4619(3) 0.2003(4) 0.0177(13) Uani 1 1 d . . . . .
H1A H 0.4421 0.4862 0.1837 0.021 Uiso 1 1 calc R U . . .
H1B H 0.5362 0.4360 0.1476 0.021 Uiso 1 1 calc R U . . .
C2 C 0.5786(5) 0.5781(4) 0.3521(4) 0.0216(14) Uani 1 1 d . . . . .
C3 C 0.6206(5) 0.6662(4) 0.3795(4) 0.0274(16) Uani 1 1 d . . . . .
H3A H 0.5901 0.7087 0.3373 0.041 Uiso 1 1 calc R U . . .
H3B H 0.6016 0.6799 0.4374 0.041 Uiso 1 1 calc R U . . .
H3C H 0.6970 0.6665 0.3813 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4594(5) 0.5765(4) 0.3583(4) 0.0274(15) Uani 1 1 d . . . . .
H4A H 0.4313 0.5202 0.3408 0.041 Uiso 1 1 calc R U . . .
H4B H 0.4469 0.5883 0.4184 0.041 Uiso 1 1 calc R U . . .
H4C H 0.4246 0.6200 0.3194 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6280(5) 0.5133(4) 0.4196(4) 0.0292(16) Uani 1 1 d . . . . .
H5A H 0.6021 0.4561 0.4033 0.044 Uiso 1 1 calc R U . . .
H5B H 0.7043 0.5146 0.4211 0.044 Uiso 1 1 calc R U . . .
H5C H 0.6089 0.5280 0.4773 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5665(5) 0.6364(4) 0.1584(4) 0.0193(13) Uani 1 1 d . . . . .
C7 C 0.4653(5) 0.6817(4) 0.1762(4) 0.0254(15) Uani 1 1 d . . . . .
H7A H 0.4089 0.6397 0.1763 0.038 Uiso 1 1 calc R U . . .
H7B H 0.4766 0.7100 0.2332 0.038 Uiso 1 1 calc R U . . .
H7C H 0.4458 0.7242 0.1306 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6533(5) 0.7035(4) 0.1587(4) 0.0275(15) Uani 1 1 d . . . . .
H8A H 0.7185 0.6758 0.1474 0.041 Uiso 1 1 calc R U . . .
H8B H 0.6330 0.7459 0.1131 0.041 Uiso 1 1 calc R U . . .
H8C H 0.6638 0.7318 0.2157 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5419(5) 0.5966(4) 0.0660(4) 0.0261(15) Uani 1 1 d . . . . .
H9A H 0.4864 0.5539 0.0666 0.039 Uiso 1 1 calc R U . . .
H9B H 0.5186 0.6414 0.0238 0.039 Uiso 1 1 calc R U . . .
H9C H 0.6051 0.5694 0.0493 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7414(5) 0.5100(4) 0.2351(4) 0.0185(13) Uani 1 1 d . . . . .
C11 C 0.8227(5) 0.5709(4) 0.2829(4) 0.0245(15) Uani 1 1 d . . . . .
H11A H 0.8091 0.5774 0.3436 0.037 Uiso 1 1 calc R U . . .
H11B H 0.8931 0.5476 0.2815 0.037 Uiso 1 1 calc R U . . .
H11C H 0.8178 0.6267 0.2540 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7631(5) 0.5002(4) 0.1400(4) 0.0246(15) Uani 1 1 d . . . . .
H12A H 0.7114 0.4614 0.1094 0.037 Uiso 1 1 calc R U . . .
H12B H 0.7582 0.5560 0.1113 0.037 Uiso 1 1 calc R U . . .
H12C H 0.8335 0.4768 0.1387 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7566(5) 0.4210(4) 0.2773(4) 0.0232(15) Uani 1 1 d . . . . .
H13A H 0.7436 0.4242 0.3384 0.035 Uiso 1 1 calc R U . . .
H13B H 0.7075 0.3807 0.2458 0.035 Uiso 1 1 calc R U . . .
H13C H 0.8286 0.4017 0.2744 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3076(4) 0.3909(3) 0.2310(4) 0.0164(13) Uani 1 1 d . . . . .
C15 C 0.2648(5) 0.4176(3) 0.1484(4) 0.0164(13) Uani 1 1 d . . . . .
C16 C 0.1754(5) 0.4667(4) 0.1320(4) 0.0199(14) Uani 1 1 d . . . . .
C17 C 0.1234(5) 0.4921(4) 0.1992(4) 0.0242(15) Uani 1 1 d . . . . .
C18 C 0.1628(5) 0.4696(4) 0.2829(4) 0.0217(14) Uani 1 1 d . . . . .
C19 C 0.2540(5) 0.4222(4) 0.2970(4) 0.0206(14) Uani 1 1 d . . . . .
C20 C 0.4292(4) 0.2743(3) 0.3363(4) 0.0156(13) Uani 1 1 d . . . . .
C21 C 0.5261(5) 0.2538(4) 0.3822(4) 0.0196(14) Uani 1 1 d . . . . .
C22 C 0.5388(5) 0.2047(4) 0.4575(4) 0.0201(14) Uani 1 1 d . . . . .
C23 C 0.4537(5) 0.1714(4) 0.4893(4) 0.0219(15) Uani 1 1 d . . . . .
C24 C 0.3550(5) 0.1862(4) 0.4451(4) 0.0205(14) Uani 1 1 d . . . . .
C25 C 0.3471(5) 0.2366(4) 0.3703(4) 0.0226(15) Uani 1 1 d . . . . .
C26 C 0.4287(5) 0.2683(3) 0.1649(4) 0.0169(13) Uani 1 1 d . . . . .
C27 C 0.5180(5) 0.2511(3) 0.1271(4) 0.0195(14) Uani 1 1 d . . . . .
C28 C 0.5250(5) 0.1923(4) 0.0605(4) 0.0223(14) Uani 1 1 d . . . . .
C29 C 0.4368(5) 0.1467(4) 0.0290(4) 0.0267(16) Uani 1 1 d . . . . .
C30 C 0.3462(5) 0.1606(4) 0.0634(4) 0.0292(17) Uani 1 1 d . . . . .
C31 C 0.3432(5) 0.2187(4) 0.1300(4) 0.0227(15) Uani 1 1 d . . . . .


_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 1.847(5) . ?
P1 C2 1.863(6) . ?
P1 C10 1.879(6) . ?
P1 C6 1.891(6) . ?
F1 C15 1.344(7) . ?
F10 C21 1.354(7) . ?
F11 C27 1.359(7) . ?
F2 C16 1.344(7) . ?
F4 C18 1.343(7) . ?
F8 C23 1.348(7) . ?
F6 C25 1.364(7) . ?
F5 C19 1.353(7) . ?
F3 C17 1.347(7) . ?
F12 C28 1.335(8) . ?
F15 C31 1.353(7) . ?
F7 C24 1.334(7) . ?
F9 C22 1.339(7) . ?
O1 C1 1.401(7) . ?
O1 B1 1.491(7) . ?
F13 C29 1.346(7) . ?
F14 C30 1.350(7) . ?
B1 C14 1.663(9) . ?
B1 C20 1.667(8) . ?
B1 C26 1.683(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.525(8) . ?
C2 C5 1.537(8) . ?
C2 C4 1.549(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.534(8) . ?
C6 C7 1.537(9) . ?
C6 C9 1.555(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.535(9) . ?
C10 C11 1.538(8) . ?
C10 C13 1.543(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.388(9) . ?
C14 C15 1.391(8) . ?
C15 C16 1.383(8) . ?
C16 C17 1.361(9) . ?
C17 C18 1.375(9) . ?
C18 C19 1.385(9) . ?
C20 C25 1.370(9) . ?
C20 C21 1.394(8) . ?
C21 C22 1.389(8) . ?
C22 C23 1.358(9) . ?
C23 C24 1.387(8) . ?
C24 C25 1.393(8) . ?
C26 C27 1.377(9) . ?
C26 C31 1.401(8) . ?
C27 C28 1.392(8) . ?
C28 C29 1.380(9) . ?
C29 C30 1.357(10) . ?
C30 C31 1.378(9) . ?

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 C2 108.4(3) . . ?
C1 P1 C10 108.4(3) . . ?
C2 P1 C10 112.8(3) . . ?
C1 P1 C6 102.6(2) . . ?
C2 P1 C6 112.1(3) . . ?
C10 P1 C6 111.9(3) . . ?
C1 O1 B1 117.4(4) . . ?
O1 B1 C14 107.9(5) . . ?
O1 B1 C20 105.5(4) . . ?
C14 B1 C20 114.3(5) . . ?
O1 B1 C26 114.2(5) . . ?
C14 B1 C26 110.5(4) . . ?
C20 B1 C26 104.4(4) . . ?
O1 C1 P1 112.3(3) . . ?
O1 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C5 108.0(5) . . ?
C3 C2 C4 108.5(5) . . ?
C5 C2 C4 106.2(5) . . ?
C3 C2 P1 113.0(5) . . ?
C5 C2 P1 111.2(4) . . ?
C4 C2 P1 109.8(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C7 108.3(5) . . ?
C8 C6 C9 110.2(5) . . ?
C7 C6 C9 105.5(5) . . ?
C8 C6 P1 112.0(4) . . ?
C7 C6 P1 111.8(4) . . ?
C9 C6 P1 108.8(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 109.2(5) . . ?
C12 C10 C13 106.5(5) . . ?
C11 C10 C13 108.4(5) . . ?
C12 C10 P1 110.5(4) . . ?
C11 C10 P1 111.9(4) . . ?
C13 C10 P1 110.2(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 113.0(5) . . ?
C19 C14 B1 124.2(5) . . ?
C15 C14 B1 122.5(5) . . ?
F1 C15 C16 115.8(5) . . ?
F1 C15 C14 119.8(5) . . ?
C16 C15 C14 124.3(6) . . ?
F2 C16 C17 119.7(5) . . ?
F2 C16 C15 120.4(6) . . ?
C17 C16 C15 119.9(6) . . ?
F3 C17 C16 121.0(6) . . ?
F3 C17 C18 120.1(6) . . ?
C16 C17 C18 118.9(6) . . ?
F4 C18 C17 119.7(6) . . ?
F4 C18 C19 120.8(5) . . ?
C17 C18 C19 119.6(6) . . ?
F5 C19 C18 115.6(6) . . ?
F5 C19 C14 120.1(5) . . ?
C18 C19 C14 124.2(5) . . ?
C25 C20 C21 112.9(5) . . ?
C25 C20 B1 125.2(5) . . ?
C21 C20 B1 121.9(5) . . ?
F10 C21 C22 115.3(5) . . ?
F10 C21 C20 120.6(5) . . ?
C22 C21 C20 124.1(6) . . ?
F9 C22 C23 120.7(5) . . ?
F9 C22 C21 119.4(6) . . ?
C23 C22 C21 119.9(5) . . ?
F8 C23 C22 120.9(5) . . ?
F8 C23 C24 119.8(6) . . ?
C22 C23 C24 119.2(5) . . ?
F7 C24 C23 120.0(5) . . ?
F7 C24 C25 121.6(5) . . ?
C23 C24 C25 118.3(6) . . ?
F6 C25 C20 121.1(5) . . ?
F6 C25 C24 113.4(6) . . ?
C20 C25 C24 125.5(5) . . ?
C27 C26 C31 112.6(5) . . ?
C27 C26 B1 126.2(5) . . ?
C31 C26 B1 121.1(6) . . ?
F11 C27 C26 121.0(5) . . ?
F11 C27 C28 113.9(6) . . ?
C26 C27 C28 125.1(5) . . ?
F12 C28 C29 120.3(5) . . ?
F12 C28 C27 121.0(5) . . ?
C29 C28 C27 118.7(6) . . ?
F13 C29 C30 121.1(6) . . ?
F13 C29 C28 119.8(6) . . ?
C30 C29 C28 119.2(6) . . ?
F14 C30 C29 120.5(6) . . ?
F14 C30 C31 119.3(6) . . ?
C29 C30 C31 120.1(6) . . ?
F15 C31 C30 116.1(5) . . ?
F15 C31 C26 119.6(5) . . ?
C30 C31 C26 124.3(6) . . ?

_refine_diff_density_max         1.112
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_a15_a66_a
_database_code_depnum_ccdc_archive 'CCDC 1508405'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 B Cl F15 O P'
_chemical_formula_weight         779.77

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2422(14)
_cell_length_b                   11.3099(17)
_cell_length_c                   18.117(3)
_cell_angle_alpha                104.882(2)
_cell_angle_beta                 104.203(2)
_cell_angle_gamma                96.931(2)
_cell_volume                     1739.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.261
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26777
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         30.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10030
_reflns_number_gt                6722
_reflns_threshold_expression     'I > 2σ(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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         10030
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1888
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
H101 H 0.716(4) 0.527(3) 0.669(2) 0.025(10) Uiso 1 1 d . . . . .
H100 H 0.640(5) 0.641(4) 0.753(3) 0.064(14) Uiso 1 1 d . . . . .
P1 P 0.33374(8) 0.77396(6) 0.76762(4) 0.01428(16) Uani 1 1 d . . . . .
Cl2 Cl 0.17368(12) 0.27265(10) 1.03954(7) 0.0502(3) Uani 1 1 d . . . . .
Cl1 Cl -0.05046(14) 0.06938(13) 0.92003(7) 0.0643(4) Uani 1 1 d . . . . .
F15 F 0.82509(19) 0.41026(15) 0.58456(9) 0.0196(3) Uani 1 1 d . . . . .
F6 F 0.52635(19) 0.11386(15) 0.63744(10) 0.0221(4) Uani 1 1 d . . . . .
F12 F 1.00993(19) 0.07589(15) 0.73594(10) 0.0242(4) Uani 1 1 d . . . . .
F11 F 0.79016(19) 0.18730(15) 0.77034(10) 0.0212(4) Uani 1 1 d . . . . .
F5 F 0.34157(19) 0.33120(16) 0.71768(10) 0.0253(4) Uani 1 1 d . . . . .
F1 F 0.86965(18) 0.43944(16) 0.85250(10) 0.0239(4) Uani 1 1 d . . . . .
F14 F 1.0445(2) 0.29344(16) 0.54954(10) 0.0253(4) Uani 1 1 d . . . . .
F10 F 0.4660(2) 0.48799(14) 0.57245(10) 0.0254(4) Uani 1 1 d . . . . .
F13 F 1.13315(19) 0.11879(16) 0.62067(11) 0.0257(4) Uani 1 1 d . . . . .
F7 F 0.3200(2) -0.01537(15) 0.49988(10) 0.0257(4) Uani 1 1 d . . . . .
F8 F 0.1845(2) 0.10536(16) 0.39713(10) 0.0281(4) Uani 1 1 d . . . . .
F9 F 0.2573(2) 0.35702(16) 0.43714(11) 0.0282(4) Uani 1 1 d . . . . .
F4 F 0.2836(2) 0.32621(18) 0.85288(12) 0.0308(4) Uani 1 1 d . . . . .
F3 F 0.5134(2) 0.37371(18) 0.98951(11) 0.0326(4) Uani 1 1 d . . . . .
F2 F 0.8076(2) 0.43590(19) 0.98771(10) 0.0327(4) Uani 1 1 d . . . . .
O1 O 0.7005(2) 0.51571(18) 0.70418(12) 0.0169(4) Uani 1 1 d . . . . .
O2 O 0.6098(2) 0.7091(2) 0.78233(13) 0.0250(5) Uani 1 1 d . . . . .
B1 B 0.6540(3) 0.3806(3) 0.69364(18) 0.0157(6) Uani 1 1 d . . . . .
C1 C 0.6100(3) 0.3778(2) 0.77605(16) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.7214(3) 0.4084(3) 0.84878(17) 0.0198(6) Uani 1 1 d . . . . .
C3 C 0.6932(4) 0.4077(3) 0.92038(17) 0.0228(6) Uani 1 1 d . . . . .
C4 C 0.5451(4) 0.3781(3) 0.92165(18) 0.0237(6) Uani 1 1 d . . . . .
C5 C 0.4293(3) 0.3517(3) 0.85199(19) 0.0223(6) Uani 1 1 d . . . . .
C6 C 0.4634(3) 0.3534(2) 0.78199(17) 0.0184(5) Uani 1 1 d . . . . .
C7 C 0.5133(3) 0.3074(3) 0.61152(16) 0.0167(5) Uani 1 1 d . . . . .
C8 C 0.4655(3) 0.1786(2) 0.58812(16) 0.0166(5) Uani 1 1 d . . . . .
C9 C 0.3586(3) 0.1093(2) 0.51766(16) 0.0174(5) Uani 1 1 d . . . . .
C10 C 0.2894(3) 0.1702(3) 0.46626(16) 0.0188(5) Uani 1 1 d . . . . .
C11 C 0.3278(3) 0.2971(3) 0.48646(17) 0.0198(6) Uani 1 1 d . . . . .
C12 C 0.4368(3) 0.3630(2) 0.55717(16) 0.0167(5) Uani 1 1 d . . . . .
C13 C 0.7958(3) 0.3081(2) 0.68078(15) 0.0140(5) Uani 1 1 d . . . . .
C14 C 0.8489(3) 0.2198(2) 0.71591(16) 0.0168(5) Uani 1 1 d . . . . .
C15 C 0.9630(3) 0.1579(3) 0.69807(17) 0.0184(5) Uani 1 1 d . . . . .
C16 C 1.0278(3) 0.1809(3) 0.64120(17) 0.0189(6) Uani 1 1 d . . . . .
C17 C 0.9804(3) 0.2678(2) 0.60435(16) 0.0173(5) Uani 1 1 d . . . . .
C18 C 0.8677(3) 0.3271(2) 0.62436(16) 0.0161(5) Uani 1 1 d . . . . .
C19 C 0.2779(3) 0.7613(3) 0.65871(17) 0.0204(6) Uani 1 1 d . . . . .
C20 C 0.1716(4) 0.6340(3) 0.61067(18) 0.0260(6) Uani 1 1 d . . . . .
H20A H 0.2232 0.5666 0.6210 0.039 Uiso 1 1 calc R U . . .
H20B H 0.0781 0.6286 0.6270 0.039 Uiso 1 1 calc R U . . .
H20C H 0.1463 0.6262 0.5536 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4187(4) 0.7662(3) 0.62765(18) 0.0256(6) Uani 1 1 d . . . . .
H21A H 0.4717 0.6995 0.6379 0.038 Uiso 1 1 calc R U . . .
H21B H 0.3866 0.7551 0.5702 0.038 Uiso 1 1 calc R U . . .
H21C H 0.4874 0.8472 0.6551 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1965(4) 0.8663(3) 0.64225(19) 0.0277(7) Uani 1 1 d . . . . .
H22A H 0.1066 0.8640 0.6618 0.041 Uiso 1 1 calc R U . . .
H22B H 0.2658 0.9470 0.6697 0.041 Uiso 1 1 calc R U . . .
H22C H 0.1650 0.8549 0.5847 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4414(3) 0.9330(3) 0.83208(17) 0.0194(6) Uani 1 1 d . . . . .
C24 C 0.5505(4) 0.9911(3) 0.79315(19) 0.0265(6) Uani 1 1 d . . . . .
H24A H 0.6200 0.9350 0.7809 0.040 Uiso 1 1 calc R U . . .
H24B H 0.4915 1.0036 0.7438 0.040 Uiso 1 1 calc R U . . .
H24C H 0.6093 1.0716 0.8300 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3342(3) 1.0232(3) 0.85053(19) 0.0243(6) Uani 1 1 d . . . . .
H25A H 0.2636 0.9880 0.8754 0.036 Uiso 1 1 calc R U . . .
H25B H 0.3943 1.1035 0.8871 0.036 Uiso 1 1 calc R U . . .
H25C H 0.2764 1.0356 0.8009 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5430(3) 0.9213(3) 0.91053(17) 0.0247(6) Uani 1 1 d . . . . .
H26A H 0.6108 0.8637 0.8982 0.037 Uiso 1 1 calc R U . . .
H26B H 0.6038 1.0035 0.9435 0.037 Uiso 1 1 calc R U . . .
H26C H 0.4786 0.8894 0.9396 0.037 Uiso 1 1 calc R U . . .
C27 C 0.0264(3) 0.7686(3) 0.7706(2) 0.0263(6) Uani 1 1 d . . . . .
H27A H 0.0509 0.8600 0.7889 0.039 Uiso 1 1 calc R U . . .
H27B H -0.0067 0.7396 0.7122 0.039 Uiso 1 1 calc R U . . .
H27C H -0.0554 0.7390 0.7910 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1689(3) 0.7172(3) 0.80170(17) 0.0202(6) Uani 1 1 d . . . . .
C29 C 0.1297(4) 0.5734(3) 0.7727(2) 0.0278(7) Uani 1 1 d . . . . .
H29A H 0.2200 0.5403 0.7923 0.042 Uiso 1 1 calc R U . . .
H29B H 0.0478 0.5439 0.7931 0.042 Uiso 1 1 calc R U . . .
H29C H 0.0964 0.5445 0.7143 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2098(4) 0.7532(3) 0.89364(19) 0.0266(6) Uani 1 1 d . . . . .
H30A H 0.3003 0.7211 0.9142 0.040 Uiso 1 1 calc R U . . .
H30B H 0.2307 0.8443 0.9158 0.040 Uiso 1 1 calc R U . . .
H30C H 0.1244 0.7171 0.9092 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4610(3) 0.6634(3) 0.78272(18) 0.0210(6) Uani 1 1 d . . . . .
H32A H 0.4652 0.6473 0.8343 0.025 Uiso 1 1 calc R U . . .
H32B H 0.4191 0.5832 0.7399 0.025 Uiso 1 1 calc R U . . .
C100 C 0.0514(5) 0.2244(4) 0.9439(2) 0.0467(10) Uani 1 1 d . . . . .
H10A H 0.1104 0.2286 0.9055 0.056 Uiso 1 1 calc R U . . .
H10B H -0.0216 0.2813 0.9391 0.056 Uiso 1 1 calc R U . . .


_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 C32 1.843(3) . ?
P1 C23 1.873(3) . ?
P1 C19 1.875(3) . ?
P1 C28 1.883(3) . ?
Cl2 C100 1.727(4) . ?
Cl1 C100 1.778(5) . ?
F15 C18 1.363(3) . ?
F6 C8 1.356(3) . ?
F12 C15 1.340(3) . ?
F11 C14 1.343(3) . ?
F5 C6 1.351(3) . ?
F1 C2 1.353(3) . ?
F14 C17 1.348(3) . ?
F10 C12 1.348(3) . ?
F13 C16 1.338(3) . ?
F7 C9 1.345(3) . ?
F8 C10 1.345(3) . ?
F9 C11 1.347(3) . ?
F4 C5 1.348(3) . ?
F3 C4 1.343(3) . ?
F2 C3 1.339(3) . ?
O1 B1 1.485(4) . ?
O1 H101 0.72(4) . ?
O2 C32 1.412(3) . ?
O2 H100 0.93(5) . ?
B1 C1 1.648(4) . ?
B1 C7 1.658(4) . ?
B1 C13 1.660(4) . ?
C1 C6 1.385(4) . ?
C1 C2 1.389(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.384(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.396(4) . ?
C8 C9 1.378(4) . ?
C9 C10 1.377(4) . ?
C10 C11 1.364(4) . ?
C11 C12 1.381(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.394(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.375(4) . ?
C16 C17 1.378(4) . ?
C17 C18 1.378(4) . ?
C19 C22 1.534(4) . ?
C19 C21 1.540(4) . ?
C19 C20 1.547(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.538(4) . ?
C23 C24 1.540(4) . ?
C23 C26 1.546(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.542(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.543(4) . ?
C28 C30 1.545(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?

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
C32 P1 C23 107.19(13) . . ?
C32 P1 C19 107.60(13) . . ?
C23 P1 C19 112.80(13) . . ?
C32 P1 C28 103.20(13) . . ?
C23 P1 C28 112.48(13) . . ?
C19 P1 C28 112.81(13) . . ?
B1 O1 H101 112(3) . . ?
C32 O2 H100 106(3) . . ?
O1 B1 C1 103.8(2) . . ?
O1 B1 C7 113.5(2) . . ?
C1 B1 C7 113.2(2) . . ?
O1 B1 C13 109.9(2) . . ?
C1 B1 C13 113.3(2) . . ?
C7 B1 C13 103.3(2) . . ?
C6 C1 C2 113.4(2) . . ?
C6 C1 B1 125.2(2) . . ?
C2 C1 B1 121.3(2) . . ?
F1 C2 C3 115.6(3) . . ?
F1 C2 C1 119.9(2) . . ?
C3 C2 C1 124.6(3) . . ?
F2 C3 C4 120.1(3) . . ?
F2 C3 C2 120.9(3) . . ?
C4 C3 C2 119.1(3) . . ?
F3 C4 C5 120.2(3) . . ?
F3 C4 C3 120.8(3) . . ?
C5 C4 C3 119.0(3) . . ?
F4 C5 C4 119.6(3) . . ?
F4 C5 C6 120.6(3) . . ?
C4 C5 C6 119.8(3) . . ?
F5 C6 C5 115.1(2) . . ?
F5 C6 C1 120.8(2) . . ?
C5 C6 C1 124.1(3) . . ?
C8 C7 C12 113.0(2) . . ?
C8 C7 B1 121.2(2) . . ?
C12 C7 B1 125.7(2) . . ?
F6 C8 C9 116.2(2) . . ?
F6 C8 C7 118.8(2) . . ?
C9 C8 C7 125.0(2) . . ?
F7 C9 C10 120.3(2) . . ?
F7 C9 C8 120.8(2) . . ?
C10 C9 C8 118.8(2) . . ?
F8 C10 C11 120.4(2) . . ?
F8 C10 C9 120.3(2) . . ?
C11 C10 C9 119.3(3) . . ?
F9 C11 C10 119.3(3) . . ?
F9 C11 C12 120.5(2) . . ?
C10 C11 C12 120.1(2) . . ?
F10 C12 C11 115.9(2) . . ?
F10 C12 C7 120.4(2) . . ?
C11 C12 C7 123.7(2) . . ?
C14 C13 C18 112.8(2) . . ?
C14 C13 B1 127.9(2) . . ?
C18 C13 B1 119.2(2) . . ?
F11 C14 C13 121.1(2) . . ?
F11 C14 C15 114.8(2) . . ?
C13 C14 C15 124.1(3) . . ?
F12 C15 C16 119.9(2) . . ?
F12 C15 C14 120.4(2) . . ?
C16 C15 C14 119.7(2) . . ?
F13 C16 C15 120.8(2) . . ?
F13 C16 C17 120.2(3) . . ?
C15 C16 C17 118.9(2) . . ?
F14 C17 C18 121.0(2) . . ?
F14 C17 C16 119.9(2) . . ?
C18 C17 C16 119.1(2) . . ?
F15 C18 C17 115.8(2) . . ?
F15 C18 C13 118.9(2) . . ?
C17 C18 C13 125.3(2) . . ?
C22 C19 C21 108.8(2) . . ?
C22 C19 C20 109.1(2) . . ?
C21 C19 C20 106.8(2) . . ?
C22 C19 P1 111.5(2) . . ?
C21 C19 P1 110.8(2) . . ?
C20 C19 P1 109.66(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 108.1(2) . . ?
C25 C23 C26 110.0(2) . . ?
C24 C23 C26 105.9(2) . . ?
C25 C23 P1 111.9(2) . . ?
C24 C23 P1 111.9(2) . . ?
C26 C23 P1 108.84(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C28 C29 109.2(3) . . ?
C27 C28 C30 108.6(2) . . ?
C29 C28 C30 105.4(2) . . ?
C27 C28 P1 112.2(2) . . ?
C29 C28 P1 109.6(2) . . ?
C30 C28 P1 111.6(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C32 P1 111.98(19) . . ?
O2 C32 H32A 109.2 . . ?
P1 C32 H32A 109.2 . . ?
O2 C32 H32B 109.2 . . ?
P1 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
Cl2 C100 Cl1 111.1(2) . . ?
Cl2 C100 H10A 109.4 . . ?
Cl1 C100 H10A 109.4 . . ?
Cl2 C100 H10B 109.4 . . ?
Cl1 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?

_refine_diff_density_max         1.203
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_n16_a43_a
_database_code_depnum_ccdc_archive 'CCDC 1508407'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H29 Al2 F30 O P'
_chemical_formula_weight         1288.65

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5107(18)
_cell_length_b                   11.529(2)
_cell_length_c                   15.630(3)
_cell_angle_alpha                105.489(3)
_cell_angle_beta                 92.093(3)
_cell_angle_gamma                104.513(3)
_cell_volume                     1589.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             642
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.190
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22799
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.360
_diffrn_reflns_theta_max         28.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8091
_reflns_number_gt                5530
_reflns_threshold_expression     'I > 2σ(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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         8091
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P001 P 0.42626(6) 0.25008(6) 0.74285(4) 0.01537(15) Uani 1 1 d . . . . .
Al02 Al 0.34809(7) 0.60647(7) 0.73280(5) 0.01569(17) Uani 1 1 d . . . . .
F003 F 0.59276(15) 0.67002(14) 0.88359(10) 0.0254(3) Uani 1 1 d . . . . .
F004 F 0.36510(15) 0.47587(15) 0.53402(10) 0.0264(3) Uani 1 1 d . . . . .
F005 F 0.82423(16) 0.90807(14) 0.64451(10) 0.0299(4) Uani 1 1 d . . . . .
F006 F -0.02804(16) 0.74689(14) 0.54041(10) 0.0294(4) Uani 1 1 d . . . . .
F007 F 0.42202(16) 0.87207(14) 0.88910(11) 0.0309(4) Uani 1 1 d . . . . .
F008 F 0.10001(16) 0.74323(14) 0.69453(9) 0.0264(3) Uani 1 1 d . . . . .
F009 F 0.06230(15) 0.48287(14) 0.80447(10) 0.0275(3) Uani 1 1 d . . . . .
F00A F 0.54927(16) 0.76450(14) 0.60883(9) 0.0260(3) Uani 1 1 d . . . . .
F00B F 0.86675(16) 0.81972(15) 0.92010(10) 0.0323(4) Uani 1 1 d . . . . .
F00C F 0.04030(16) 0.61906(15) 0.38236(10) 0.0298(4) Uani 1 1 d . . . . .
F00D F 0.23446(17) 0.47997(15) 0.37950(9) 0.0305(4) Uani 1 1 d . . . . .
F00E F 0.98506(15) 0.93879(15) 0.80006(11) 0.0321(4) Uani 1 1 d . . . . .
F00F F 0.28844(17) 0.94692(15) 1.03376(11) 0.0360(4) Uani 1 1 d . . . . .
F00G F -0.07207(16) 0.56021(16) 0.94835(11) 0.0340(4) Uani 1 1 d . . . . .
O00H O 0.34876(17) 0.45273(15) 0.72693(11) 0.0186(4) Uani 1 1 d . . . . .
F00I F 0.04348(18) 0.79141(17) 1.06622(10) 0.0360(4) Uani 1 1 d . . . . .
C00J C 0.5570(2) 0.7091(2) 0.74473(15) 0.0168(5) Uani 1 1 d . . . . .
C00K C 0.1390(3) 0.6768(2) 0.61794(16) 0.0193(5) Uani 1 1 d . . . . .
C00L C 0.2395(2) 0.6098(2) 0.62148(16) 0.0166(5) Uani 1 1 d . . . . .
C00M C 0.2679(2) 0.5452(2) 0.53855(16) 0.0187(5) Uani 1 1 d . . . . .
C00N C 0.4703(2) 0.4059(2) 0.72342(16) 0.0174(5) Uani 1 1 d . . . . .
H00A H 0.5493 0.4643 0.7692 0.021 Uiso 1 1 calc R U . . .
H00B H 0.5062 0.3997 0.6641 0.021 Uiso 1 1 calc R U . . .
C00O C 0.2508(2) 0.6721(2) 0.84081(15) 0.0180(5) Uani 1 1 d . . . . .
C00P C 0.1243(3) 0.5990(2) 0.86064(16) 0.0204(5) Uani 1 1 d . . . . .
C00Q C 0.7668(3) 0.8469(2) 0.70310(17) 0.0217(5) Uani 1 1 d . . . . .
C00R C 0.6247(3) 0.7714(2) 0.68678(16) 0.0188(5) Uani 1 1 d . . . . .
C00S C 0.0719(3) 0.6820(2) 0.53954(17) 0.0212(5) Uani 1 1 d . . . . .
C00T C 0.6469(3) 0.7281(2) 0.82148(16) 0.0190(5) Uani 1 1 d . . . . .
C00U C 0.7882(3) 0.8030(2) 0.84201(16) 0.0224(5) Uani 1 1 d . . . . .
C00V C 0.4009(3) 0.2717(2) 0.86402(15) 0.0192(5) Uani 1 1 d . . . . .
C00W C 0.2336(3) 0.8314(2) 0.97687(16) 0.0243(6) Uani 1 1 d . . . . .
C00X C 0.3001(3) 0.7895(2) 0.90140(16) 0.0210(5) Uani 1 1 d . . . . .
C00Y C 0.1054(3) 0.6163(2) 0.45905(16) 0.0210(5) Uani 1 1 d . . . . .
C00Z C 0.1102(3) 0.7530(3) 0.99382(16) 0.0246(6) Uani 1 1 d . . . . .
C010 C 0.2036(3) 0.5467(2) 0.45801(16) 0.0213(5) Uani 1 1 d . . . . .
C011 C 0.0527(3) 0.6356(3) 0.93448(17) 0.0238(5) Uani 1 1 d . . . . .
C012 C 0.8489(3) 0.8632(2) 0.78157(18) 0.0234(5) Uani 1 1 d . . . . .
C013 C 0.2568(3) 0.1515(2) 0.66663(16) 0.0220(5) Uani 1 1 d . . . . .
C014 C 0.3300(3) 0.1472(3) 0.88298(17) 0.0268(6) Uani 1 1 d . . . . .
H01A H 0.3896 0.0890 0.8633 0.040 Uiso 1 1 calc R U . . .
H01B H 0.3233 0.1618 0.9472 0.040 Uiso 1 1 calc R U . . .
H01C H 0.2318 0.1114 0.8505 0.040 Uiso 1 1 calc R U . . .
C015 C 0.5922(3) 0.1924(2) 0.71327(17) 0.0247(6) Uani 1 1 d . . . . .
C016 C 0.3071(3) 0.3632(2) 0.89492(16) 0.0238(5) Uani 1 1 d . . . . .
H01D H 0.3524 0.4426 0.8828 0.036 Uiso 1 1 calc R U . . .
H01E H 0.2089 0.3274 0.8624 0.036 Uiso 1 1 calc R U . . .
H01F H 0.3004 0.3777 0.9592 0.036 Uiso 1 1 calc R U . . .
C017 C 0.7330(3) 0.2995(3) 0.7498(2) 0.0300(6) Uani 1 1 d . . . . .
H01G H 0.7295 0.3700 0.7268 0.045 Uiso 1 1 calc R U . . .
H01H H 0.7407 0.3265 0.8153 0.045 Uiso 1 1 calc R U . . .
H01I H 0.8180 0.2701 0.7307 0.045 Uiso 1 1 calc R U . . .
C018 C 0.2641(3) 0.1807(3) 0.57587(17) 0.0300(6) Uani 1 1 d . . . . .
H01J H 0.2759 0.2703 0.5852 0.045 Uiso 1 1 calc R U . . .
H01K H 0.3473 0.1575 0.5478 0.045 Uiso 1 1 calc R U . . .
H01L H 0.1735 0.1330 0.5369 0.045 Uiso 1 1 calc R U . . .
C019 C 0.1195(3) 0.1841(3) 0.70439(18) 0.0252(6) Uani 1 1 d . . . . .
H01M H 0.1296 0.2734 0.7138 0.038 Uiso 1 1 calc R U . . .
H01N H 0.0331 0.1352 0.6620 0.038 Uiso 1 1 calc R U . . .
H01O H 0.1085 0.1644 0.7614 0.038 Uiso 1 1 calc R U . . .
C01A C 0.5498(3) 0.3330(3) 0.92166(17) 0.0276(6) Uani 1 1 d . . . . .
H01P H 0.5955 0.4125 0.9098 0.041 Uiso 1 1 calc R U . . .
H01Q H 0.5351 0.3483 0.9850 0.041 Uiso 1 1 calc R U . . .
H01R H 0.6134 0.2772 0.9068 0.041 Uiso 1 1 calc R U . . .
C01B C 0.5951(3) 0.1504(3) 0.61071(19) 0.0346(7) Uani 1 1 d . . . . .
H01S H 0.5910 0.2194 0.5862 0.052 Uiso 1 1 calc R U . . .
H01T H 0.6855 0.1263 0.5973 0.052 Uiso 1 1 calc R U . . .
H01U H 0.5108 0.0787 0.5838 0.052 Uiso 1 1 calc R U . . .
C01C C 0.2382(3) 0.0112(3) 0.65258(19) 0.0310(6) Uani 1 1 d . . . . .
H01V H 0.3247 -0.0111 0.6286 0.047 Uiso 1 1 calc R U . . .
H01W H 0.2267 -0.0078 0.7098 0.047 Uiso 1 1 calc R U . . .
H01$ H 0.1513 -0.0369 0.6104 0.047 Uiso 1 1 calc R U . . .
C01D C 0.5988(3) 0.0823(3) 0.7499(2) 0.0332(7) Uani 1 1 d . . . . .
H01$ H 0.5098 0.0139 0.7269 0.050 Uiso 1 1 calc R U . . .
H01 H 0.6841 0.0532 0.7308 0.050 Uiso 1 1 calc R U . . .
H01N H 0.6068 0.1097 0.8153 0.050 Uiso 1 1 calc R U . . .


_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
P001 C00N 1.849(2) . ?
P001 C00V 1.876(2) . ?
P001 C013 1.878(2) . ?
P001 C015 1.888(2) . ?
Al02 O00H 1.7518(18) . ?
Al02 C00L 2.005(2) . ?
Al02 C00J 2.015(2) . ?
Al02 C00O 2.016(2) . ?
F003 C00T 1.366(3) . ?
F004 C00M 1.358(3) . ?
F005 C00Q 1.350(3) . ?
F006 C00S 1.347(3) . ?
F007 C00X 1.360(3) . ?
F008 C00K 1.357(3) . ?
F009 C00P 1.360(3) . ?
F00A C00R 1.364(3) . ?
F00B C00U 1.349(3) . ?
F00C C00Y 1.341(3) . ?
F00D C010 1.349(3) . ?
F00E C012 1.339(3) . ?
F00F C00W 1.349(3) . ?
F00G C011 1.346(3) . ?
O00H C00N 1.390(3) . ?
F00I C00Z 1.344(3) . ?
C00J C00R 1.381(3) . ?
C00J C00T 1.382(3) . ?
C00K C00L 1.379(3) . ?
C00K C00S 1.384(3) . ?
C00L C00M 1.385(3) . ?
C00M C010 1.385(3) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00O C00P 1.382(3) . ?
C00O C00X 1.383(3) . ?
C00P C011 1.384(3) . ?
C00Q C012 1.372(4) . ?
C00Q C00R 1.385(3) . ?
C00S C00Y 1.378(4) . ?
C00T C00U 1.376(3) . ?
C00U C012 1.377(4) . ?
C00V C014 1.536(4) . ?
C00V C016 1.540(3) . ?
C00V C01A 1.544(3) . ?
C00W C00Z 1.373(4) . ?
C00W C00X 1.389(3) . ?
C00Y C010 1.373(4) . ?
C00Z C011 1.383(4) . ?
C013 C01C 1.536(4) . ?
C013 C019 1.543(3) . ?
C013 C018 1.543(4) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 C01D 1.538(4) . ?
C015 C017 1.544(4) . ?
C015 C01B 1.549(4) . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B H01S 0.9800 . ?
C01B H01T 0.9800 . ?
C01B H01U 0.9800 . ?
C01C H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01C H01$ 0.9800 . ?
C01D H01$ 0.9800 . ?
C01D H01 0.9800 . ?
C01D H01N 0.9800 . ?

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
C00N P001 C00V 107.91(11) . . ?
C00N P001 C013 107.27(11) . . ?
C00V P001 C013 112.77(11) . . ?
C00N P001 C015 103.97(11) . . ?
C00V P001 C015 111.66(11) . . ?
C013 P001 C015 112.67(12) . . ?
O00H Al02 C00L 109.98(9) . . ?
O00H Al02 C00J 108.12(9) . . ?
C00L Al02 C00J 109.71(10) . . ?
O00H Al02 C00O 108.16(9) . . ?
C00L Al02 C00O 110.38(10) . . ?
C00J Al02 C00O 110.44(10) . . ?
C00N O00H Al02 126.50(15) . . ?
C00R C00J C00T 113.0(2) . . ?
C00R C00J Al02 128.25(18) . . ?
C00T C00J Al02 118.68(18) . . ?
F008 C00K C00L 120.2(2) . . ?
F008 C00K C00S 115.7(2) . . ?
C00L C00K C00S 124.2(2) . . ?
C00K C00L C00M 114.1(2) . . ?
C00K C00L Al02 125.85(18) . . ?
C00M C00L Al02 119.96(17) . . ?
F004 C00M C00L 119.2(2) . . ?
F004 C00M C010 116.7(2) . . ?
C00L C00M C010 124.1(2) . . ?
O00H C00N P001 111.38(15) . . ?
O00H C00N H00A 109.4 . . ?
P001 C00N H00A 109.4 . . ?
O00H C00N H00B 109.4 . . ?
P001 C00N H00B 109.4 . . ?
H00A C00N H00B 108.0 . . ?
C00P C00O C00X 113.6(2) . . ?
C00P C00O Al02 120.95(18) . . ?
C00X C00O Al02 125.40(18) . . ?
F009 C00P C00O 119.3(2) . . ?
F009 C00P C011 116.1(2) . . ?
C00O C00P C011 124.7(2) . . ?
F005 C00Q C012 119.5(2) . . ?
F005 C00Q C00R 121.1(2) . . ?
C012 C00Q C00R 119.4(2) . . ?
F00A C00R C00J 120.1(2) . . ?
F00A C00R C00Q 115.4(2) . . ?
C00J C00R C00Q 124.4(2) . . ?
F006 C00S C00Y 119.6(2) . . ?
F006 C00S C00K 121.4(2) . . ?
C00Y C00S C00K 119.0(2) . . ?
F003 C00T C00U 116.2(2) . . ?
F003 C00T C00J 118.4(2) . . ?
C00U C00T C00J 125.3(2) . . ?
F00B C00U C00T 121.4(2) . . ?
F00B C00U C012 119.8(2) . . ?
C00T C00U C012 118.7(2) . . ?
C014 C00V C016 109.5(2) . . ?
C014 C00V C01A 109.2(2) . . ?
C016 C00V C01A 105.6(2) . . ?
C014 C00V P001 111.96(17) . . ?
C016 C00V P001 110.51(16) . . ?
C01A C00V P001 109.93(17) . . ?
F00F C00W C00Z 119.7(2) . . ?
F00F C00W C00X 121.3(2) . . ?
C00Z C00W C00X 119.0(2) . . ?
F007 C00X C00O 119.9(2) . . ?
F007 C00X C00W 115.7(2) . . ?
C00O C00X C00W 124.4(2) . . ?
F00C C00Y C010 120.4(2) . . ?
F00C C00Y C00S 119.8(2) . . ?
C010 C00Y C00S 119.7(2) . . ?
F00I C00Z C00W 120.1(2) . . ?
F00I C00Z C011 120.3(2) . . ?
C00W C00Z C011 119.5(2) . . ?
F00D C010 C00Y 120.0(2) . . ?
F00D C010 C00M 121.1(2) . . ?
C00Y C010 C00M 118.9(2) . . ?
F00G C011 C00Z 119.9(2) . . ?
F00G C011 C00P 121.3(2) . . ?
C00Z C011 C00P 118.7(2) . . ?
F00E C012 C00Q 120.5(2) . . ?
F00E C012 C00U 120.4(2) . . ?
C00Q C012 C00U 119.1(2) . . ?
C01C C013 C019 108.4(2) . . ?
C01C C013 C018 109.8(2) . . ?
C019 C013 C018 106.5(2) . . ?
C01C C013 P001 111.99(17) . . ?
C019 C013 P001 110.85(17) . . ?
C018 C013 P001 109.09(18) . . ?
C00V C014 H01A 109.5 . . ?
C00V C014 H01B 109.5 . . ?
H01A C014 H01B 109.5 . . ?
C00V C014 H01C 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C01D C015 C017 109.0(2) . . ?
C01D C015 C01B 108.4(2) . . ?
C017 C015 C01B 105.6(2) . . ?
C01D C015 P001 112.35(18) . . ?
C017 C015 P001 110.17(18) . . ?
C01B C015 P001 111.07(18) . . ?
C00V C016 H01D 109.5 . . ?
C00V C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C00V C016 H01F 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C015 C017 H01G 109.5 . . ?
C015 C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
C015 C017 H01I 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C013 C018 H01J 109.5 . . ?
C013 C018 H01K 109.5 . . ?
H01J C018 H01K 109.5 . . ?
C013 C018 H01L 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C013 C019 H01M 109.5 . . ?
C013 C019 H01N 109.5 . . ?
H01M C019 H01N 109.5 . . ?
C013 C019 H01O 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C00V C01A H01P 109.5 . . ?
C00V C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
C00V C01A H01R 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C015 C01B H01S 109.5 . . ?
C015 C01B H01T 109.5 . . ?
H01S C01B H01T 109.5 . . ?
C015 C01B H01U 109.5 . . ?
H01S C01B H01U 109.5 . . ?
H01T C01B H01U 109.5 . . ?
C013 C01C H01V 109.5 . . ?
C013 C01C H01W 109.5 . . ?
H01V C01C H01W 109.5 . . ?
C013 C01C H01$ 109.5 . . ?
H01V C01C H01$ 109.5 . . ?
H01W C01C H01$ 109.5 . . ?
C015 C01D H01$ 109.5 . . ?
C015 C01D H01 109.5 . . ?
H01$ C01D H01 109.5 . . ?
C015 C01D H01N 109.5 . . ?
H01$ C01D H01N 109.5 . . ?
H01 C01D H01N 109.5 . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.074

