# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_mo_d8v18672_0m
_database_code_depnum_ccdc_archive 'CCDC 1897269'
loop_
_audit_author_name
_audit_author_address
'Guosheng Fang'
;University Of Science And Technology Of China
China
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H32 Br F12 N2 O2 P'
_chemical_formula_weight         899.54

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   8.7747(4)
_cell_length_b                   15.1721(9)
_cell_length_c                   16.4580(9)
_cell_angle_alpha                72.036(2)
_cell_angle_beta                 88.944(2)
_cell_angle_gamma                84.345(2)
_cell_volume                     2073.94(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6842
_cell_measurement_theta_min      4.400
_cell_measurement_theta_max      51.366

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.119
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_T_max  0.7153
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31904
_diffrn_reflns_av_unetI/netI     0.1686
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             14162
_reflns_number_gt                8305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.915

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1897P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2872 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.187(13)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         14162
_refine_ls_number_parameters     1079
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1053
_refine_ls_wR_factor_ref         0.3269
_refine_ls_wR_factor_gt          0.2673
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.004

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
Br1 Br 0.6983(2) 0.8807(2) 0.04967(13) 0.1335(10) Uani 1 1 d . . . . .
Br2 Br 0.1752(3) 0.1145(2) 0.92281(15) 0.1409(11) Uani 1 1 d . . . . .
P1 P 0.5063(4) 0.9765(2) 0.2556(2) 0.0575(8) Uani 1 1 d . . . . .
P2 P 0.9796(3) 0.0260(2) 0.71818(19) 0.0530(7) Uani 1 1 d . . . . .
N1 N 0.1667(12) 0.9931(8) 0.1580(7) 0.064(3) Uani 1 1 d . . . . .
H1 H 0.1949 1.0013 0.1060 0.076 Uiso 1 1 calc R U . . .
N2 N 0.0275(15) 1.1321(8) 0.1059(7) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.0607 1.1275 0.0577 0.091 Uiso 1 1 calc R U . . .
N3 N 0.6495(13) -0.0029(7) 0.8199(7) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.6897 -0.0166 0.8700 0.074 Uiso 1 1 calc R U . . .
N4 N 0.5461(15) -0.1392(8) 0.8710(7) 0.073(3) Uani 1 1 d . . . . .
H4 H 0.5829 -0.1382 0.9187 0.088 Uiso 1 1 calc R U . . .
O1 O 0.0224(11) 1.0500(6) 0.2484(5) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.5124(11) -0.0530(6) 0.7306(6) 0.067(2) Uani 1 1 d . . . . .
O3 O 0.330(3) 0.9202(18) 0.0178(13) 0.202(10) Uani 1 1 d G . . . .
H3C H 0.3399 0.8624 0.0453 0.304 Uiso 1 1 d G U . . .
H3D H 0.3139 0.9225 -0.0336 0.304 Uiso 1 1 d G U . . .
O4 O 0.822(4) 0.074(2) 0.9566(12) 0.226(13) Uani 1 1 d G . . . .
H4A H 0.8332 0.0337 1.0055 0.339 Uiso 1 1 d G U . . .
H4B H 0.7411 0.1084 0.9608 0.339 Uiso 1 1 d G U . . .
C1 C 0.4037(12) 0.8969(8) 0.2216(8) 0.054(3) Uani 1 1 d . . . . .
H1A H 0.4325 0.9019 0.1633 0.065 Uiso 1 1 calc R U . . .
H1B H 0.4382 0.8342 0.2566 0.065 Uiso 1 1 calc R U . . .
C2 C 0.2294(14) 0.9089(9) 0.2248(8) 0.058(3) Uani 1 1 d . . . . .
H2A H 0.2006 0.9162 0.2804 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1626(16) 0.8228(11) 0.2177(11) 0.075(4) Uani 1 1 d . . . . .
H3A H 0.0517 0.8322 0.2187 0.090 Uiso 1 1 calc R U . . .
H3B H 0.1918 0.8134 0.1636 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2178(18) 0.7375(11) 0.2895(14) 0.090(5) Uani 1 1 d . U . . .
C5 C 0.316(3) 0.6652(15) 0.2840(18) 0.124(7) Uani 1 1 d . U . . .
H5 H 0.3573 0.6690 0.2307 0.149 Uiso 1 1 calc R U . . .
C6 C 0.360(4) 0.585(2) 0.352(3) 0.153(9) Uani 1 1 d . U . . .
H6 H 0.4090 0.5318 0.3421 0.183 Uiso 1 1 calc R U . . .
C7 C 0.331(3) 0.5884(18) 0.425(2) 0.136(8) Uani 1 1 d . U . . .
H7 H 0.3794 0.5421 0.4708 0.164 Uiso 1 1 calc R U . . .
C8 C 0.227(3) 0.6584(18) 0.445(2) 0.149(11) Uani 1 1 d . . . . .
H8 H 0.1995 0.6561 0.5003 0.178 Uiso 1 1 calc R U . . .
C9 C 0.173(2) 0.7305(12) 0.3722(13) 0.096(5) Uani 1 1 d . . . . .
H9 H 0.1021 0.7768 0.3800 0.116 Uiso 1 1 calc R U . . .
C10 C 0.0673(15) 1.0572(9) 0.1753(8) 0.061(3) Uani 1 1 d . . . . .
C11 C -0.0601(17) 1.2153(10) 0.1023(8) 0.067(3) Uani 1 1 d . . . . .
C12 C -0.1300(19) 1.2302(10) 0.1751(10) 0.080(4) Uani 1 1 d . . . . .
H12 H -0.1214 1.1841 0.2278 0.096 Uiso 1 1 calc R U . . .
C13 C -0.2137(19) 1.3170(11) 0.1660(11) 0.085(4) Uani 1 1 d D . . . .
C14 C -0.225(3) 1.3858(11) 0.0894(11) 0.100(6) Uani 1 1 d D . . . .
H14 H -0.2832 1.4420 0.0845 0.120 Uiso 1 1 calc R U . A 1
C15 C -0.150(3) 1.3717(12) 0.0187(12) 0.111(6) Uani 1 1 d D U . . .
C16 C -0.068(2) 1.2852(11) 0.0257(11) 0.090(5) Uani 1 1 d . . . . .
H16 H -0.0200 1.2753 -0.0218 0.108 Uiso 1 1 calc R U . . .
C17 C -0.297(3) 1.3287(14) 0.2422(12) 0.106(7) Uani 1 1 d D . . . .
C19 C 0.4625(16) 0.9695(10) 0.3637(9) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.4061(18) 0.8908(11) 0.4173(9) 0.076(4) Uani 1 1 d . . . . .
H20 H 0.3744 0.8473 0.3936 0.091 Uiso 1 1 calc R U . . .
C21 C 0.395(2) 0.8737(17) 0.5027(11) 0.105(6) Uani 1 1 d . . . . .
H21 H 0.3582 0.8192 0.5372 0.127 Uiso 1 1 calc R U . . .
C22 C 0.438(3) 0.9396(19) 0.5370(12) 0.110(7) Uani 1 1 d . . . . .
H22 H 0.4289 0.9303 0.5953 0.132 Uiso 1 1 calc R U . . .
C23 C 0.494(2) 1.017(2) 0.4871(15) 0.124(9) Uani 1 1 d . . . . .
H23 H 0.5234 1.0603 0.5120 0.148 Uiso 1 1 calc R U . . .
C24 C 0.5104(19) 1.0348(13) 0.3993(11) 0.085(4) Uani 1 1 d . . . . .
H24 H 0.5514 1.0881 0.3656 0.102 Uiso 1 1 calc R U . . .
C25 C 0.4707(17) 1.0914(9) 0.1866(9) 0.069(3) Uani 1 1 d . . . . .
C26 C 0.367(2) 1.1568(12) 0.2056(15) 0.099(5) Uani 1 1 d . . . . .
H26 H 0.3147 1.1416 0.2571 0.118 Uiso 1 1 calc R U . . .
C27 C 0.340(3) 1.2468(15) 0.146(2) 0.128(9) Uani 1 1 d . . . . .
H27 H 0.2762 1.2929 0.1593 0.154 Uiso 1 1 calc R U . . .
C28 C 0.410(4) 1.2651(16) 0.068(3) 0.156(14) Uani 1 1 d . . . . .
H28 H 0.3851 1.3227 0.0279 0.188 Uiso 1 1 calc R U . . .
C29 C 0.512(5) 1.2042(16) 0.0483(15) 0.154(13) Uani 1 1 d . . . . .
H29 H 0.5600 1.2203 -0.0044 0.185 Uiso 1 1 calc R U . . .
C30 C 0.545(3) 1.1167(14) 0.1069(12) 0.103(5) Uani 1 1 d . . . . .
H30 H 0.6176 1.0742 0.0938 0.124 Uiso 1 1 calc R U . . .
C31 C 0.7068(14) 0.9377(10) 0.2562(9) 0.066(3) Uani 1 1 d . . . . .
H31A H 0.7365 0.9386 0.1989 0.079 Uiso 1 1 calc R U . . .
H31B H 0.7655 0.9808 0.2724 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7465(15) 0.8404(10) 0.3171(10) 0.066(3) Uani 1 1 d . . . . .
C33 C 0.7614(15) 0.7644(10) 0.2867(11) 0.072(4) Uani 1 1 d . . . . .
H33 H 0.7463 0.7718 0.2291 0.087 Uiso 1 1 calc R U . . .
C37 C 0.7690(17) 0.8278(10) 0.4028(10) 0.074(4) Uani 1 1 d . . . . .
H37 H 0.7626 0.8791 0.4228 0.089 Uiso 1 1 calc R U . . .
C36 C 0.8007(16) 0.7399(11) 0.4589(10) 0.079(4) Uani 1 1 d D . . . .
C40 C 0.8473(13) 0.1028(9) 0.7548(8) 0.056(3) Uani 1 1 d . . . . .
H40A H 0.8776 0.0988 0.8123 0.068 Uiso 1 1 calc R U . . .
H40B H 0.8575 0.1660 0.7189 0.068 Uiso 1 1 calc R U . . .
C41 C 0.6765(13) 0.0861(9) 0.7558(8) 0.056(3) Uani 1 1 d . . . . .
H41 H 0.6492 0.0825 0.6995 0.067 Uiso 1 1 calc R U . . .
C42 C 0.5775(15) 0.1680(10) 0.7712(12) 0.081(4) Uani 1 1 d . . . . .
H42A H 0.4712 0.1548 0.7738 0.098 Uiso 1 1 calc R U . . .
H42B H 0.6053 0.1728 0.8263 0.098 Uiso 1 1 calc R U . . .
C43 C 0.5905(13) 0.2573(7) 0.7068(10) 0.096(6) Uani 1 1 d G . . . .
C44 C 0.5633(14) 0.2693(9) 0.6209(10) 0.106(7) Uani 1 1 d G . . . .
H44 H 0.5300 0.2210 0.6044 0.128 Uiso 1 1 calc R U . . .
C45 C 0.5861(19) 0.3534(12) 0.5598(9) 0.137(8) Uani 1 1 d G U . . .
H45 H 0.5679 0.3614 0.5023 0.165 Uiso 1 1 calc R U . . .
C46 C 0.636(2) 0.4256(9) 0.5845(12) 0.147(9) Uani 1 1 d G U . . .
H46 H 0.6512 0.4819 0.5436 0.176 Uiso 1 1 calc R U . . .
C47 C 0.663(2) 0.4136(9) 0.6704(14) 0.182(13) Uani 1 1 d G U . . .
H47 H 0.6966 0.4619 0.6869 0.219 Uiso 1 1 calc R U . . .
C48 C 0.6404(19) 0.3295(10) 0.7315(10) 0.144(11) Uani 1 1 d G . . . .
H48 H 0.6586 0.3214 0.7889 0.173 Uiso 1 1 calc R U . . .
C49 C 0.5642(14) -0.0628(9) 0.8021(8) 0.059(3) Uani 1 1 d . . . . .
C50 C 0.4759(16) -0.2180(10) 0.8736(9) 0.067(3) Uani 1 1 d . . . . .
C51 C 0.4531(19) -0.2814(10) 0.9549(10) 0.077(4) Uani 1 1 d . . . . .
H51 H 0.4849 -0.2691 1.0035 0.093 Uiso 1 1 calc R U . . .
C52 C 0.386(2) -0.3589(10) 0.9626(12) 0.088(5) Uani 1 1 d . . . . .
C53 C 0.338(2) -0.3818(11) 0.8925(14) 0.098(5) Uani 1 1 d . . . . .
H53 H 0.2964 -0.4376 0.8991 0.117 Uiso 1 1 calc R U . . .
C54 C 0.354(2) -0.3182(13) 0.8117(11) 0.089(5) Uani 1 1 d . . . . .
C55 C 0.4237(19) -0.2381(10) 0.8029(10) 0.074(4) Uani 1 1 d . . . . .
H55 H 0.4359 -0.1969 0.7486 0.089 Uiso 1 1 calc R U . . .
C56 C 0.355(3) -0.4251(15) 1.0453(15) 0.116(7) Uani 1 1 d . . . . .
C57 C 0.298(3) -0.3339(17) 0.7345(17) 0.117(7) Uani 1 1 d . . . . .
C58 C 0.9817(16) -0.0900(9) 0.7863(9) 0.064(3) Uani 1 1 d . . . . .
C59 C 1.051(2) -0.1118(11) 0.8667(11) 0.094(5) Uani 1 1 d . . . . .
H59 H 1.1018 -0.0683 0.8823 0.113 Uiso 1 1 calc R U . . .
C60 C 1.042(3) -0.1995(14) 0.9217(15) 0.109(6) Uani 1 1 d . . . . .
H60 H 1.0955 -0.2146 0.9732 0.131 Uiso 1 1 calc R U . . .
C61 C 0.972(3) -0.2597(15) 0.9100(18) 0.126(10) Uani 1 1 d . . . . .
H61 H 0.9652 -0.3154 0.9534 0.151 Uiso 1 1 calc R U . . .
C62 C 0.900(3) -0.2442(13) 0.830(2) 0.122(8) Uani 1 1 d . . . . .
H62 H 0.8521 -0.2910 0.8183 0.146 Uiso 1 1 calc R U . . .
C63 C 0.9034(19) -0.1538(10) 0.7662(13) 0.085(4) Uani 1 1 d . . . . .
H63 H 0.8539 -0.1399 0.7136 0.102 Uiso 1 1 calc R U . . .
C64 C 0.9374(14) 0.0341(10) 0.6089(8) 0.064(3) Uani 1 1 d . . . . .
C65 C 1.0124(19) -0.0259(13) 0.5720(11) 0.083(4) Uani 1 1 d . . . . .
H65 H 1.0746 -0.0773 0.6050 0.100 Uiso 1 1 calc R U . . .
C66 C 0.996(3) -0.0100(19) 0.4830(16) 0.110(7) Uani 1 1 d . . . . .
H66 H 1.0340 -0.0554 0.4587 0.132 Uiso 1 1 calc R U . . .
C67 C 0.927(2) 0.067(2) 0.4360(14) 0.113(7) Uani 1 1 d . . . . .
H67 H 0.9309 0.0806 0.3769 0.136 Uiso 1 1 calc R U . . .
C68 C 0.852(2) 0.127(2) 0.4699(11) 0.126(8) Uani 1 1 d . . . . .
H68 H 0.7936 0.1789 0.4347 0.152 Uiso 1 1 calc R U . . .
C69 C 0.8583(17) 0.1134(11) 0.5592(9) 0.073(4) Uani 1 1 d . . . . .
H69 H 0.8103 0.1571 0.5827 0.088 Uiso 1 1 calc R U . . .
C70 C 1.1655(13) 0.0668(9) 0.7189(8) 0.058(3) Uani 1 1 d . . . . .
H70A H 1.1896 0.0662 0.7763 0.070 Uiso 1 1 calc R U . . .
H70B H 1.2419 0.0245 0.7030 0.070 Uiso 1 1 calc R U . . .
C71 C 1.1737(14) 0.1646(9) 0.6580(9) 0.060(3) Uani 1 1 d . . . . .
C72 C 1.2010(17) 0.1792(10) 0.5713(9) 0.072(3) Uani 1 1 d . . . . .
H72 H 1.2201 0.1283 0.5512 0.086 Uiso 1 1 calc R U . . .
C73 C 1.2000(19) 0.2674(10) 0.5155(9) 0.078(4) Uani 1 1 d D . . . .
C74 C 1.1761(19) 0.3459(13) 0.5428(14) 0.094(5) Uani 1 1 d . . . . .
H74 H 1.1786 0.4058 0.5051 0.113 Uiso 1 1 calc R U . . .
C75 C 1.1487(16) 0.3302(10) 0.6280(12) 0.080(4) Uani 1 1 d D . . . .
C76 C 1.1463(16) 0.2397(10) 0.6871(10) 0.073(4) Uani 1 1 d . . . . .
H76 H 1.1266 0.2318 0.7445 0.087 Uiso 1 1 calc R U . . .
C77 C 1.232(3) 0.2814(17) 0.4293(13) 0.123(8) Uani 1 1 d D . . . .
C78 C 1.129(2) 0.4086(12) 0.6610(14) 0.107(6) Uani 1 1 d D U . . .
F1 F -0.3547(16) 1.2570(10) 0.2917(9) 0.124(4) Uani 1 1 d . . . . .
F2 F -0.191(2) 1.3424(14) 0.2991(10) 0.174(7) Uani 1 1 d . . . . .
F3 F -0.390(3) 1.4039(12) 0.2269(9) 0.221(13) Uani 1 1 d . . . . .
C18 C -0.149(3) 1.4455(18) -0.0639(17) 0.112(11) Uani 0.6 1 d D U P B 1
F4 F -0.253(6) 1.518(2) -0.0755(17) 0.18(2) Uani 0.5 1 d D . P B 1
F5 F -0.179(6) 1.418(2) -0.1311(17) 0.151(13) Uani 0.5 1 d D . P B 1
F6 F -0.018(5) 1.483(3) -0.080(3) 0.23(3) Uani 0.5 1 d D . P B 1
C18' C -0.204(5) 1.442(3) -0.0606(17) 0.167(9) Uani 0.4 1 d D U P B 2
F4' F -0.339(5) 1.439(3) -0.094(3) 0.181(10) Uani 0.5 1 d D U P B 2
F5' F -0.090(6) 1.441(4) -0.115(3) 0.168(10) Uani 0.5 1 d D U P B 2
F6' F -0.195(6) 1.524(3) -0.046(3) 0.169(10) Uani 0.5 1 d D U P B 2
F7 F 0.822(4) 0.6491(14) 0.6002(11) 0.232(8) Uani 1 1 d D U . . .
F9 F 0.762(4) 0.7921(14) 0.5782(10) 0.223(8) Uani 1 1 d D U . . .
F13 F 0.459(3) -0.4247(12) 1.1065(12) 0.198(6) Uani 1 1 d . U . . .
F14 F 0.239(4) -0.3951(14) 1.0846(13) 0.210(7) Uani 1 1 d . U . . .
F15 F 0.374(3) -0.5084(12) 1.0557(12) 0.198(6) Uani 1 1 d . U . . .
F16 F 0.192(3) -0.3934(13) 0.7487(12) 0.177(5) Uani 1 1 d . U . . .
F17 F 0.410(3) -0.3513(15) 0.6849(13) 0.186(5) Uani 1 1 d . U . . .
F18 F 0.231(3) -0.2647(15) 0.6792(13) 0.172(5) Uani 1 1 d . U . . .
F19 F 1.195(3) 0.2213(16) 0.3934(11) 0.208(7) Uani 1 1 d D U . . .
F20 F 1.381(3) 0.2678(18) 0.4118(14) 0.233(7) Uani 1 1 d D U . . .
F21 F 1.219(4) 0.3607(17) 0.3776(14) 0.236(8) Uani 1 1 d D U . . .
F22 F 1.256(3) 0.4504(14) 0.660(2) 0.235(9) Uani 1 1 d D U . . .
F23 F 1.047(3) 0.4829(14) 0.6071(19) 0.242(9) Uani 1 1 d D U . . .
F24 F 1.057(4) 0.4025(10) 0.7286(14) 0.229(13) Uani 1 1 d D . . . .
C34 C 0.8006(16) 0.6746(10) 0.3463(15) 0.089(5) Uani 1 1 d D . . . .
C35 C 0.8189(19) 0.6636(12) 0.4309(13) 0.088(4) Uani 1 1 d . . . . .
H35 H 0.8436 0.6047 0.4693 0.105 Uiso 1 1 calc R U . . .
F8 F 0.956(4) 0.7361(16) 0.5692(12) 0.236(8) Uani 1 1 d D U . . .
C38 C 0.815(3) 0.7268(13) 0.5477(12) 0.120(8) Uani 1 1 d D . . . .
F10 F 0.751(4) 0.5205(17) 0.365(2) 0.141(10) Uani 0.5 1 d D U P C 1
F11 F 0.959(3) 0.582(4) 0.285(5) 0.23(3) Uani 0.5 1 d D . P C 1
F12 F 0.718(4) 0.585(2) 0.267(3) 0.142(10) Uani 0.4 1 d D U P C 1
F10' F 0.886(14) 0.521(4) 0.360(4) 0.29(5) Uani 0.5 1 d . . P C 2
F11' F 0.877(8) 0.615(3) 0.238(3) 0.188(12) Uani 0.5 1 d . U P C 2
F12' F 0.723(7) 0.618(3) 0.235(3) 0.187(12) Uani 0.6 1 d . U P C 2
C39 C 0.826(3) 0.5897(13) 0.3194(15) 0.108(6) Uani 1 1 d D 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 C25 1.764(14) . ?
P1 C19 1.786(14) . ?
P1 C1 1.799(12) . ?
P1 C31 1.799(13) . ?
P2 C58 1.770(14) . ?
P2 C40 1.792(11) . ?
P2 C70 1.802(13) . ?
P2 C64 1.808(13) . ?
N1 C10 1.335(16) . ?
N1 C2 1.471(17) . ?
N1 H1 0.8600 . ?
N2 C10 1.361(17) . ?
N2 C11 1.397(18) . ?
N2 H2 0.8600 . ?
N3 C49 1.334(18) . ?
N3 C41 1.472(16) . ?
N3 H3 0.8600 . ?
N4 C49 1.369(17) . ?
N4 C50 1.387(18) . ?
N4 H4 0.8600 . ?
O1 C10 1.235(15) . ?
O2 C49 1.229(16) . ?
O3 H3C 0.8499 . ?
O3 H3D 0.8500 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
C1 C2 1.524(17) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.521(19) . ?
C2 H2A 0.9800 . ?
C3 C4 1.50(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.35(3) . ?
C4 C9 1.38(3) . ?
C5 C6 1.40(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.25(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.44(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.40(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C16 1.37(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.41(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.36(2) . ?
C13 C17 1.49(2) . ?
C14 C15 1.39(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.40(3) . ?
C15 C18' 1.46(3) . ?
C15 C18 1.47(2) . ?
C16 H16 0.9300 . ?
C17 F1 1.29(2) . ?
C17 F3 1.30(2) . ?
C17 F2 1.40(3) . ?
C19 C20 1.38(2) . ?
C19 C24 1.40(2) . ?
C20 C21 1.35(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.38(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.34(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.39(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.39(2) . ?
C25 C30 1.41(3) . ?
C26 C27 1.42(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.36(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.33(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.39(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.52(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.38(2) . ?
C32 C33 1.39(2) . ?
C33 C34 1.43(2) . ?
C33 H33 0.9300 . ?
C37 C36 1.37(2) . ?
C37 H37 0.9300 . ?
C36 C35 1.37(2) . ?
C36 C38 1.42(2) . ?
C40 C41 1.544(16) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.528(19) . ?
C41 H41 0.9800 . ?
C42 C43 1.453(18) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C50 C55 1.39(2) . ?
C50 C51 1.41(2) . ?
C51 C52 1.33(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.39(3) . ?
C52 C56 1.46(3) . ?
C53 C54 1.40(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.38(2) . ?
C54 C57 1.47(3) . ?
C55 H55 0.9300 . ?
C56 F15 1.22(3) . ?
C56 F14 1.32(3) . ?
C56 F13 1.37(3) . ?
C57 F18 1.26(3) . ?
C57 F16 1.33(3) . ?
C57 F17 1.33(3) . ?
C58 C63 1.36(2) . ?
C58 C59 1.40(2) . ?
C59 C60 1.37(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.21(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.41(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.45(3) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C69 1.36(2) . ?
C64 C65 1.36(2) . ?
C65 C66 1.42(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.28(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.33(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.42(2) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.521(18) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C76 1.37(2) . ?
C71 C72 1.39(2) . ?
C72 C73 1.37(2) . ?
C72 H72 0.9300 . ?
C73 C74 1.39(2) . ?
C73 C77 1.40(2) . ?
C74 C75 1.37(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.42(2) . ?
C75 C78 1.45(2) . ?
C76 H76 0.9300 . ?
C77 F21 1.24(2) . ?
C77 F19 1.30(2) . ?
C77 F20 1.34(2) . ?
C78 F24 1.25(2) . ?
C78 F22 1.33(2) . ?
C78 F23 1.35(2) . ?
C18 F6 1.32(3) . ?
C18 F4 1.33(3) . ?
C18 F5 1.34(3) . ?
C18' F5' 1.33(3) . ?
C18' F4' 1.33(3) . ?
C18' F6' 1.34(3) . ?
F7 C38 1.23(2) . ?
F9 C38 1.29(2) . ?
C34 C35 1.36(3) . ?
C34 C39 1.48(2) . ?
C35 H35 0.9300 . ?
F8 C38 1.33(2) . ?
F10 C39 1.32(2) . ?
F10 F12 1.63(6) . ?
F11 C39 1.29(2) . ?
F12 C39 1.32(3) . ?
F10' C39 1.13(5) . ?
F11' C39 1.36(6) . ?
F11' F12' 1.35(7) . ?
F12' C39 1.59(6) . ?

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
C25 P1 C19 111.6(7) . . ?
C25 P1 C1 111.5(6) . . ?
C19 P1 C1 110.7(6) . . ?
C25 P1 C31 110.1(7) . . ?
C19 P1 C31 105.5(6) . . ?
C1 P1 C31 107.2(6) . . ?
C58 P2 C40 111.1(6) . . ?
C58 P2 C70 109.9(6) . . ?
C40 P2 C70 106.4(6) . . ?
C58 P2 C64 111.4(6) . . ?
C40 P2 C64 110.9(6) . . ?
C70 P2 C64 106.9(6) . . ?
C10 N1 C2 122.1(11) . . ?
C10 N1 H1 119.0 . . ?
C2 N1 H1 119.0 . . ?
C10 N2 C11 128.8(11) . . ?
C10 N2 H2 115.6 . . ?
C11 N2 H2 115.6 . . ?
C49 N3 C41 121.6(11) . . ?
C49 N3 H3 119.2 . . ?
C41 N3 H3 119.2 . . ?
C49 N4 C50 128.3(11) . . ?
C49 N4 H4 115.9 . . ?
C50 N4 H4 115.9 . . ?
H3C O3 H3D 104.5 . . ?
H4A O4 H4B 104.5 . . ?
C2 C1 P1 117.3(8) . . ?
C2 C1 H1A 108.0 . . ?
P1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
P1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
N1 C2 C3 111.3(11) . . ?
N1 C2 C1 111.0(10) . . ?
C3 C2 C1 110.5(10) . . ?
N1 C2 H2A 108.0 . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
C4 C3 C2 111.5(13) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C9 114(2) . . ?
C5 C4 C3 127(2) . . ?
C9 C4 C3 119.4(15) . . ?
C4 C5 C6 126(3) . . ?
C4 C5 H5 117.2 . . ?
C6 C5 H5 117.2 . . ?
C7 C6 C5 117(3) . . ?
C7 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
C6 C7 C8 125(3) . . ?
C6 C7 H7 117.5 . . ?
C8 C7 H7 117.5 . . ?
C9 C8 C7 113(3) . . ?
C9 C8 H8 123.4 . . ?
C7 C8 H8 123.5 . . ?
C4 C9 C8 125(2) . . ?
C4 C9 H9 117.7 . . ?
C8 C9 H9 117.7 . . ?
O1 C10 N1 122.3(12) . . ?
O1 C10 N2 124.1(11) . . ?
N1 C10 N2 113.6(11) . . ?
C16 C11 N2 117.6(13) . . ?
C16 C11 C12 120.3(13) . . ?
N2 C11 C12 121.9(12) . . ?
C13 C12 C11 118.1(14) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 121.6(15) . . ?
C14 C13 C17 121.1(15) . . ?
C12 C13 C17 117.2(15) . . ?
C13 C14 C15 119.8(15) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.7(15) . . ?
C16 C15 C18' 126(2) . . ?
C14 C15 C18' 112(2) . . ?
C16 C15 C18 118.0(18) . . ?
C14 C15 C18 122.3(19) . . ?
C11 C16 C15 120.4(15) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
F1 C17 F3 113(2) . . ?
F1 C17 F2 99.7(16) . . ?
F3 C17 F2 102(2) . . ?
F1 C17 C13 117.0(16) . . ?
F3 C17 C13 114.4(16) . . ?
F2 C17 C13 108.9(19) . . ?
C20 C19 C24 118.5(14) . . ?
C20 C19 P1 120.0(11) . . ?
C24 C19 P1 120.5(12) . . ?
C21 C20 C19 123.2(17) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C20 C21 C22 118(2) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C23 C22 C21 120.8(17) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 122(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C23 117.5(19) . . ?
C19 C24 H24 121.2 . . ?
C23 C24 H24 121.3 . . ?
C26 C25 C30 118.6(15) . . ?
C26 C25 P1 122.4(14) . . ?
C30 C25 P1 119.0(13) . . ?
C25 C26 C27 119(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 119(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 123(2) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C28 C29 C30 119(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C25 121(2) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 P1 112.8(9) . . ?
C32 C31 H31A 109.0 . . ?
P1 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
P1 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C37 C32 C33 120.0(14) . . ?
C37 C32 C31 119.8(13) . . ?
C33 C32 C31 120.2(14) . . ?
C32 C33 C34 118.0(15) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C36 C37 C32 120.3(14) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C35 C36 C37 121.2(15) . . ?
C35 C36 C38 118.7(16) . . ?
C37 C36 C38 120.1(15) . . ?
C41 C40 P2 117.0(9) . . ?
C41 C40 H40A 108.1 . . ?
P2 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
P2 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
N3 C41 C42 111.9(10) . . ?
N3 C41 C40 110.7(10) . . ?
C42 C41 C40 110.0(10) . . ?
N3 C41 H41 108.0 . . ?
C42 C41 H41 108.0 . . ?
C40 C41 H41 108.0 . . ?
C43 C42 C41 114.8(12) . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 120.9(12) . . ?
C48 C43 C42 118.9(12) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
O2 C49 N3 123.9(12) . . ?
O2 C49 N4 123.1(12) . . ?
N3 C49 N4 113.0(11) . . ?
C55 C50 N4 125.1(13) . . ?
C55 C50 C51 117.7(13) . . ?
N4 C50 C51 117.2(13) . . ?
C52 C51 C50 120.7(16) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 122.5(16) . . ?
C51 C52 C56 123(2) . . ?
C53 C52 C56 114.6(17) . . ?
C52 C53 C54 117.6(15) . . ?
C52 C53 H53 121.2 . . ?
C54 C53 H53 121.2 . . ?
C55 C54 C53 120.3(16) . . ?
C55 C54 C57 118.3(16) . . ?
C53 C54 C57 121.4(17) . . ?
C54 C55 C50 121.1(14) . . ?
C54 C55 H55 119.5 . . ?
C50 C55 H55 119.5 . . ?
F15 C56 F14 117(2) . . ?
F15 C56 F13 96(2) . . ?
F14 C56 F13 93(2) . . ?
F15 C56 C52 120(2) . . ?
F14 C56 C52 113.2(19) . . ?
F13 C56 C52 111(2) . . ?
F18 C57 F16 101(3) . . ?
F18 C57 F17 97(2) . . ?
F16 C57 F17 113.7(19) . . ?
F18 C57 C54 116.9(18) . . ?
F16 C57 C54 114.3(19) . . ?
F17 C57 C54 113(2) . . ?
C63 C58 C59 120.1(15) . . ?
C63 C58 P2 121.7(12) . . ?
C59 C58 P2 117.8(12) . . ?
C60 C59 C58 117.6(19) . . ?
C60 C59 H59 121.2 . . ?
C58 C59 H59 121.2 . . ?
C61 C60 C59 127(3) . . ?
C61 C60 H60 116.7 . . ?
C59 C60 H60 116.7 . . ?
C60 C61 C62 119.4(19) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C61 C62 C63 119(2) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C58 C63 C62 117(2) . . ?
C58 C63 H63 121.3 . . ?
C62 C63 H63 121.3 . . ?
C69 C64 C65 119.7(14) . . ?
C69 C64 P2 118.0(10) . . ?
C65 C64 P2 120.4(12) . . ?
C64 C65 C66 119.6(19) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 C66 C65 120.0(18) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 121(2) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C67 C68 C69 121(2) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C64 C69 C68 117.5(17) . . ?
C64 C69 H69 121.2 . . ?
C68 C69 H69 121.3 . . ?
C71 C70 P2 112.6(8) . . ?
C71 C70 H70A 109.1 . . ?
P2 C70 H70A 109.1 . . ?
C71 C70 H70B 109.1 . . ?
P2 C70 H70B 109.1 . . ?
H70A C70 H70B 107.8 . . ?
C76 C71 C72 119.1(13) . . ?
C76 C71 C70 120.0(12) . . ?
C72 C71 C70 120.8(11) . . ?
C73 C72 C71 121.0(13) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C74 121.8(15) . . ?
C72 C73 C77 120.6(16) . . ?
C74 C73 C77 117.5(16) . . ?
C75 C74 C73 116.4(16) . . ?
C75 C74 H74 121.8 . . ?
C73 C74 H74 121.8 . . ?
C74 C75 C76 123.1(14) . . ?
C74 C75 C78 119.1(16) . . ?
C76 C75 C78 117.7(16) . . ?
C71 C76 C75 118.6(14) . . ?
C71 C76 H76 120.7 . . ?
C75 C76 H76 120.7 . . ?
F21 C77 F19 110(2) . . ?
F21 C77 F20 93(2) . . ?
F19 C77 F20 92(2) . . ?
F21 C77 C73 120(2) . . ?
F19 C77 C73 119.2(17) . . ?
F20 C77 C73 115(2) . . ?
F24 C78 F22 110(2) . . ?
F24 C78 F23 100(2) . . ?
F22 C78 F23 96(2) . . ?
F24 C78 C75 120.4(16) . . ?
F22 C78 C75 114.0(15) . . ?
F23 C78 C75 112.3(18) . . ?
F6 C18 F4 104(4) . . ?
F6 C18 F5 107(4) . . ?
F4 C18 F5 101(3) . . ?
F6 C18 C15 113(2) . . ?
F4 C18 C15 117(2) . . ?
F5 C18 C15 114(2) . . ?
F5' C18' F4' 112(4) . . ?
F5' C18' F6' 103(5) . . ?
F4' C18' F6' 112(4) . . ?
F5' C18' C15 104(3) . . ?
F4' C18' C15 120(4) . . ?
F6' C18' C15 105(3) . . ?
C35 C34 C33 121.0(14) . . ?
C35 C34 C39 117.0(17) . . ?
C33 C34 C39 122.0(19) . . ?
C34 C35 C36 119.4(15) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
F7 C38 F9 114(2) . . ?
F7 C38 F8 90(2) . . ?
F9 C38 F8 90(2) . . ?
F7 C38 C36 121.5(18) . . ?
F9 C38 C36 119.7(15) . . ?
F8 C38 C36 112(2) . . ?
C39 F10 F12 51.8(16) . . ?
C39 F12 F10 52.0(18) . . ?
C39 F11' F12' 72(4) . . ?
F11' F12' C39 54(3) . . ?
F11 C39 F10 126(3) . . ?
F11 C39 F12 110(4) . . ?
F10 C39 F12 76(3) . . ?
F10' C39 F11' 112(4) . . ?
F10' C39 C34 125(4) . . ?
F11 C39 C34 112.9(18) . . ?
F10 C39 C34 113.5(19) . . ?
F12 C39 C34 112(2) . . ?
F11' C39 C34 108(3) . . ?
F10' C39 F12' 132(5) . . ?
F11' C39 F12' 54(3) . . ?
C34 C39 F12' 102(2) . . ?

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
C25 P1 C1 C2 -65.7(11) . . . . ?
C19 P1 C1 C2 59.1(11) . . . . ?
C31 P1 C1 C2 173.7(10) . . . . ?
C10 N1 C2 C3 108.1(14) . . . . ?
C10 N1 C2 C1 -128.4(12) . . . . ?
P1 C1 C2 N1 71.4(12) . . . . ?
P1 C1 C2 C3 -164.7(10) . . . . ?
N1 C2 C3 C4 -176.0(12) . . . . ?
C1 C2 C3 C4 60.2(16) . . . . ?
C2 C3 C4 C5 -110(2) . . . . ?
C2 C3 C4 C9 66.8(18) . . . . ?
C9 C4 C5 C6 6(4) . . . . ?
C3 C4 C5 C6 -177(2) . . . . ?
C4 C5 C6 C7 -15(5) . . . . ?
C5 C6 C7 C8 15(5) . . . . ?
C6 C7 C8 C9 -7(4) . . . . ?
C5 C4 C9 C8 3(3) . . . . ?
C3 C4 C9 C8 -174.2(18) . . . . ?
C7 C8 C9 C4 -3(3) . . . . ?
C2 N1 C10 O1 0(2) . . . . ?
C2 N1 C10 N2 177.3(12) . . . . ?
C11 N2 C10 O1 4(2) . . . . ?
C11 N2 C10 N1 -172.7(14) . . . . ?
C10 N2 C11 C16 172.0(16) . . . . ?
C10 N2 C11 C12 -4(3) . . . . ?
C16 C11 C12 C13 3(2) . . . . ?
N2 C11 C12 C13 178.7(15) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C11 C12 C13 C17 175.4(18) . . . . ?
C12 C13 C14 C15 -2(3) . . . . ?
C17 C13 C14 C15 -178(2) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C13 C14 C15 C18' 166(3) . . . . ?
C13 C14 C15 C18 -176(2) . . . . ?
N2 C11 C16 C15 -177.6(18) . . . . ?
C12 C11 C16 C15 -1(3) . . . . ?
C14 C15 C16 C11 -1(3) . . . . ?
C18' C15 C16 C11 -162(3) . . . . ?
C18 C15 C16 C11 177(2) . . . . ?
C14 C13 C17 F1 141.4(19) . . . . ?
C12 C13 C17 F1 -35(3) . . . . ?
C14 C13 C17 F3 7(3) . . . . ?
C12 C13 C17 F3 -170(2) . . . . ?
C14 C13 C17 F2 -107(2) . . . . ?
C12 C13 C17 F2 77(2) . . . . ?
C25 P1 C19 C20 146.5(12) . . . . ?
C1 P1 C19 C20 21.7(14) . . . . ?
C31 P1 C19 C20 -93.9(13) . . . . ?
C25 P1 C19 C24 -45.3(15) . . . . ?
C1 P1 C19 C24 -170.1(12) . . . . ?
C31 P1 C19 C24 74.3(14) . . . . ?
C24 C19 C20 C21 0(2) . . . . ?
P1 C19 C20 C21 168.6(13) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C20 C19 C24 C23 -2(2) . . . . ?
P1 C19 C24 C23 -170.0(13) . . . . ?
C22 C23 C24 C19 1(3) . . . . ?
C19 P1 C25 C26 -24.8(15) . . . . ?
C1 P1 C25 C26 99.6(13) . . . . ?
C31 P1 C25 C26 -141.6(13) . . . . ?
C19 P1 C25 C30 158.4(14) . . . . ?
C1 P1 C25 C30 -77.3(15) . . . . ?
C31 P1 C25 C30 41.6(15) . . . . ?
C30 C25 C26 C27 -1(2) . . . . ?
P1 C25 C26 C27 -177.9(14) . . . . ?
C25 C26 C27 C28 4(3) . . . . ?
C26 C27 C28 C29 -5(5) . . . . ?
C27 C28 C29 C30 3(5) . . . . ?
C28 C29 C30 C25 1(4) . . . . ?
C26 C25 C30 C29 -2(3) . . . . ?
P1 C25 C30 C29 175.3(18) . . . . ?
C25 P1 C31 C32 177.8(10) . . . . ?
C19 P1 C31 C32 57.2(11) . . . . ?
C1 P1 C31 C32 -60.8(11) . . . . ?
P1 C31 C32 C37 -82.4(14) . . . . ?
P1 C31 C32 C33 98.2(13) . . . . ?
C37 C32 C33 C34 -0.2(19) . . . . ?
C31 C32 C33 C34 179.2(12) . . . . ?
C33 C32 C37 C36 -2(2) . . . . ?
C31 C32 C37 C36 178.2(13) . . . . ?
C32 C37 C36 C35 4(2) . . . . ?
C32 C37 C36 C38 -176.2(17) . . . . ?
C58 P2 C40 C41 -63.4(11) . . . . ?
C70 P2 C40 C41 176.9(9) . . . . ?
C64 P2 C40 C41 61.0(11) . . . . ?
C49 N3 C41 C42 102.6(14) . . . . ?
C49 N3 C41 C40 -134.3(12) . . . . ?
P2 C40 C41 N3 67.1(12) . . . . ?
P2 C40 C41 C42 -168.7(10) . . . . ?
N3 C41 C42 C43 -175.9(12) . . . . ?
C40 C41 C42 C43 60.6(17) . . . . ?
C41 C42 C43 C44 55.7(16) . . . . ?
C41 C42 C43 C48 -120.2(14) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C45 -175.8(11) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C42 C43 C48 C47 175.9(11) . . . . ?
C41 N3 C49 O2 6.1(18) . . . . ?
C41 N3 C49 N4 -176.8(10) . . . . ?
C50 N4 C49 O2 3(2) . . . . ?
C50 N4 C49 N3 -174.2(13) . . . . ?
C49 N4 C50 C55 7(2) . . . . ?
C49 N4 C50 C51 -171.4(13) . . . . ?
C55 C50 C51 C52 1(2) . . . . ?
N4 C50 C51 C52 -179.9(14) . . . . ?
C50 C51 C52 C53 1(3) . . . . ?
C50 C51 C52 C56 -177.6(18) . . . . ?
C51 C52 C53 C54 -3(3) . . . . ?
C56 C52 C53 C54 175.3(19) . . . . ?
C52 C53 C54 C55 4(3) . . . . ?
C52 C53 C54 C57 -176(2) . . . . ?
C53 C54 C55 C50 -2(3) . . . . ?
C57 C54 C55 C50 178.4(19) . . . . ?
N4 C50 C55 C54 -179.5(15) . . . . ?
C51 C50 C55 C54 -1(2) . . . . ?
C51 C52 C56 F15 -140(3) . . . . ?
C53 C52 C56 F15 41(3) . . . . ?
C51 C52 C56 F14 74(3) . . . . ?
C53 C52 C56 F14 -104(3) . . . . ?
C51 C52 C56 F13 -29(3) . . . . ?
C53 C52 C56 F13 152(2) . . . . ?
C55 C54 C57 F18 -42(3) . . . . ?
C53 C54 C57 F18 138(2) . . . . ?
C55 C54 C57 F16 -159(2) . . . . ?
C53 C54 C57 F16 21(3) . . . . ?
C55 C54 C57 F17 69(3) . . . . ?
C53 C54 C57 F17 -111(2) . . . . ?
C40 P2 C58 C63 100.0(13) . . . . ?
C70 P2 C58 C63 -142.5(12) . . . . ?
C64 P2 C58 C63 -24.2(14) . . . . ?
C40 P2 C58 C59 -72.5(14) . . . . ?
C70 P2 C58 C59 45.0(14) . . . . ?
C64 P2 C58 C59 163.4(13) . . . . ?
C63 C58 C59 C60 2(3) . . . . ?
P2 C58 C59 C60 175.1(15) . . . . ?
C58 C59 C60 C61 -5(4) . . . . ?
C59 C60 C61 C62 6(4) . . . . ?
C60 C61 C62 C63 -5(3) . . . . ?
C59 C58 C63 C62 -2(2) . . . . ?
P2 C58 C63 C62 -174.2(12) . . . . ?
C61 C62 C63 C58 3(3) . . . . ?
C58 P2 C64 C69 147.5(11) . . . . ?
C40 P2 C64 C69 23.2(12) . . . . ?
C70 P2 C64 C69 -92.4(11) . . . . ?
C58 P2 C64 C65 -48.0(13) . . . . ?
C40 P2 C64 C65 -172.3(11) . . . . ?
C70 P2 C64 C65 72.1(13) . . . . ?
C69 C64 C65 C66 -6(2) . . . . ?
P2 C64 C65 C66 -170.3(13) . . . . ?
C64 C65 C66 C67 10(3) . . . . ?
C65 C66 C67 C68 -10(4) . . . . ?
C66 C67 C68 C69 7(4) . . . . ?
C65 C64 C69 C68 3(2) . . . . ?
P2 C64 C69 C68 167.9(13) . . . . ?
C67 C68 C69 C64 -4(3) . . . . ?
C58 P2 C70 C71 177.1(9) . . . . ?
C40 P2 C70 C71 -62.5(10) . . . . ?
C64 P2 C70 C71 56.1(10) . . . . ?
P2 C70 C71 C76 93.7(13) . . . . ?
P2 C70 C71 C72 -82.9(13) . . . . ?
C76 C71 C72 C73 0(2) . . . . ?
C70 C71 C72 C73 176.3(13) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C71 C72 C73 C77 177.9(16) . . . . ?
C72 C73 C74 C75 -2(2) . . . . ?
C77 C73 C74 C75 -178.3(16) . . . . ?
C73 C74 C75 C76 1(2) . . . . ?
C73 C74 C75 C78 177.6(16) . . . . ?
C72 C71 C76 C75 -0.8(19) . . . . ?
C70 C71 C76 C75 -177.4(11) . . . . ?
C74 C75 C76 C71 0(2) . . . . ?
C78 C75 C76 C71 -176.3(15) . . . . ?
C72 C73 C77 F21 174(2) . . . . ?
C74 C73 C77 F21 -10(3) . . . . ?
C72 C73 C77 F19 32(3) . . . . ?
C74 C73 C77 F19 -152(2) . . . . ?
C72 C73 C77 F20 -77(3) . . . . ?
C74 C73 C77 F20 100(2) . . . . ?
C74 C75 C78 F24 157(2) . . . . ?
C76 C75 C78 F24 -26(3) . . . . ?
C74 C75 C78 F22 -69(3) . . . . ?
C76 C75 C78 F22 108(2) . . . . ?
C74 C75 C78 F23 39(2) . . . . ?
C76 C75 C78 F23 -143.8(19) . . . . ?
C16 C15 C18 F6 -74(4) . . . . ?
C14 C15 C18 F6 104(4) . . . . ?
C18' C15 C18 F6 166(8) . . . . ?
C16 C15 C18 F4 165(4) . . . . ?
C14 C15 C18 F4 -16(5) . . . . ?
C18' C15 C18 F4 45(7) . . . . ?
C16 C15 C18 F5 48(4) . . . . ?
C14 C15 C18 F5 -134(3) . . . . ?
C18' C15 C18 F5 -72(8) . . . . ?
C16 C15 C18' F5' -39(6) . . . . ?
C14 C15 C18' F5' 159(4) . . . . ?
C18 C15 C18' F5' 32(6) . . . . ?
C16 C15 C18' F4' 87(5) . . . . ?
C14 C15 C18' F4' -75(5) . . . . ?
C18 C15 C18' F4' 158(10) . . . . ?
C16 C15 C18' F6' -147(4) . . . . ?
C14 C15 C18' F6' 51(4) . . . . ?
C18 C15 C18' F6' -76(8) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C32 C33 C34 C39 -177.1(15) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C39 C34 C35 C36 178.2(15) . . . . ?
C37 C36 C35 C34 -2(2) . . . . ?
C38 C36 C35 C34 177.7(17) . . . . ?
C35 C36 C38 F7 -10(4) . . . . ?
C37 C36 C38 F7 170(3) . . . . ?
C35 C36 C38 F9 -163(2) . . . . ?
C37 C36 C38 F9 17(3) . . . . ?
C35 C36 C38 F8 94(2) . . . . ?
C37 C36 C38 F8 -86(2) . . . . ?
F12 F10 C39 F10' -134(4) . . . . ?
F12 F10 C39 F11 -104(4) . . . . ?
F12 F10 C39 F11' -44(5) . . . . ?
F12 F10 C39 C34 108(3) . . . . ?
F12 F10 C39 F12' 2(3) . . . . ?
F10 F12 C39 F10' 42(5) . . . . ?
F10 F12 C39 F11 124(4) . . . . ?
F10 F12 C39 F11' 148(3) . . . . ?
F10 F12 C39 C34 -110(2) . . . . ?
F10 F12 C39 F12' -175(9) . . . . ?
F12' F11' C39 F10' 127(7) . . . . ?
F12' F11' C39 F11 164(4) . . . . ?
F12' F11' C39 F10 62(5) . . . . ?
F12' F11' C39 F12 16(3) . . . . ?
F12' F11' C39 C34 -91(3) . . . . ?
C35 C34 C39 F10' -15(8) . . . . ?
C33 C34 C39 F10' 164(8) . . . . ?
C35 C34 C39 F11 -101(4) . . . . ?
C33 C34 C39 F11 77(4) . . . . ?
C35 C34 C39 F10 50(3) . . . . ?
C33 C34 C39 F10 -131(2) . . . . ?
C35 C34 C39 F12 134(3) . . . . ?
C33 C34 C39 F12 -47(3) . . . . ?
C35 C34 C39 F11' -151(4) . . . . ?
C33 C34 C39 F11' 28(4) . . . . ?
C35 C34 C39 F12' 154(2) . . . . ?
C33 C34 C39 F12' -27(3) . . . . ?
F11' F12' C39 F10' -88(8) . . . . ?
F11' F12' C39 F11 -12(3) . . . . ?
F11' F12' C39 F10 -140(3) . . . . ?
F11' F12' C39 F12 -135(10) . . . . ?
F11' F12' C39 C34 104(3) . . . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-4



