# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1558883'
_audit_update_record             
;
2017-06-27 deposited with the CCDC.
2017-08-14 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            'C69 H45 F10 I5 O3 P3'
_chemical_formula_weight         1839.46

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'
I I -0.4742 1.8119 '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'
F F 0.0171 0.0103 '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                   8.4755(8)
_cell_length_b                   18.6290(18)
_cell_length_c                   21.907(2)
_cell_angle_alpha                82.0800(10)
_cell_angle_beta                 78.9440(10)
_cell_angle_gamma                80.9920(10)
_cell_volume                     3332.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9582
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             1766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.955
_exptl_crystal_size_mid          0.786
_exptl_crystal_size_min          0.548
_exptl_absorpt_coefficient_mu    2.480
_shelx_estimated_absorpt_T_min   0.200
_shelx_estimated_absorpt_T_max   0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4061
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39918
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         28.213
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15885
_reflns_number_gt                13986
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0246P)²+2.3182P] 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         15885
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_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
C1 C 0.3579(3) 0.44997(13) 0.43330(11) 0.0340(5) Uani 1 1 d . . . . .
C2 C 0.2319(3) 0.50321(13) 0.45130(11) 0.0353(5) Uani 1 1 d . . . . .
C3 C 0.1514(3) 0.54784(13) 0.40785(12) 0.0350(5) Uani 1 1 d . . . . .
C4 C 0.1927(3) 0.54029(12) 0.34456(11) 0.0316(5) Uani 1 1 d . . . . .
C5 C 0.3202(3) 0.48714(13) 0.32688(10) 0.0311(5) Uani 1 1 d . . . . .
C6 C 0.4020(3) 0.44316(13) 0.37021(12) 0.0332(5) Uani 1 1 d . . . . .
C7 C 0.6952(3) 0.54392(13) 0.16215(11) 0.0346(5) Uani 1 1 d . . . . .
C8 C 0.7335(3) 0.52799(12) 0.22166(12) 0.0337(5) Uani 1 1 d . . . . .
C9 C 0.6586(3) 0.56917(12) 0.26911(11) 0.0306(5) Uani 1 1 d . . . . .
C10 C 0.5450(3) 0.62935(12) 0.25877(11) 0.0291(4) Uani 1 1 d . . . . .
C11 C 0.5030(3) 0.64431(12) 0.19993(11) 0.0317(5) Uani 1 1 d . . . . .
C12 C 0.5767(3) 0.60170(13) 0.15275(11) 0.0345(5) Uani 1 1 d . . . . .
C13 C 0.4266(3) 0.04241(12) 0.04899(10) 0.0302(5) Uani 1 1 d . . . . .
C14 C 0.5918(3) 0.02145(13) 0.03709(11) 0.0333(5) Uani 1 1 d . . . . .
C15 C 0.6643(3) -0.01995(13) -0.01089(11) 0.0327(5) Uani 1 1 d . . . . .
C16 C 0.8856(3) 0.24621(12) 0.21376(10) 0.0268(4) Uani 1 1 d . . . . .
C17 C 0.8552(3) 0.17637(13) 0.20853(11) 0.0328(5) Uani 1 1 d . . . . .
H17 H 0.9384 0.1360 0.2113 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7038(3) 0.16538(16) 0.19926(12) 0.0432(6) Uani 1 1 d . . . . .
H18 H 0.6838 0.1177 0.1951 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5825(3) 0.22359(18) 0.19604(13) 0.0477(7) Uani 1 1 d . . . . .
H19 H 0.4784 0.2158 0.1903 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6118(3) 0.29326(17) 0.20111(15) 0.0492(7) Uani 1 1 d . . . . .
H20 H 0.5274 0.3332 0.1992 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7635(3) 0.30522(14) 0.20895(12) 0.0375(5) Uani 1 1 d . . . . .
H21 H 0.7842 0.3534 0.2111 0.045 Uiso 1 1 calc R U . . .
C22 C 1.0709(3) 0.28704(12) 0.30201(10) 0.0269(4) Uani 1 1 d . . . . .
C23 C 0.9390(3) 0.33191(15) 0.33084(12) 0.0386(5) Uani 1 1 d . . . . .
H23 H 0.8461 0.3463 0.3115 0.046 Uiso 1 1 calc R U . . .
C24 C 0.9425(4) 0.35584(17) 0.38810(14) 0.0509(7) Uani 1 1 d . . . . .
H24 H 0.8525 0.3870 0.4074 0.061 Uiso 1 1 calc R U . . .
C25 C 1.0753(4) 0.33461(17) 0.41653(12) 0.0492(7) Uani 1 1 d . . . . .
H25 H 1.0769 0.3506 0.4557 0.059 Uiso 1 1 calc R U . . .
C26 C 1.2077(4) 0.28972(17) 0.38813(13) 0.0477(7) Uani 1 1 d . . . . .
H26 H 1.3000 0.2753 0.4078 0.057 Uiso 1 1 calc R U . . .
C27 C 1.2057(3) 0.26584(14) 0.33128(11) 0.0373(5) Uani 1 1 d . . . . .
H27 H 1.2963 0.2349 0.3121 0.045 Uiso 1 1 calc R U . . .
C28 C 1.1563(3) 0.32902(12) 0.16864(10) 0.0272(4) Uani 1 1 d . . . . .
C29 C 1.1990(3) 0.39184(13) 0.18477(11) 0.0333(5) Uani 1 1 d . . . . .
H29 H 1.1791 0.4008 0.2274 0.040 Uiso 1 1 calc R U . . .
C30 C 1.2711(4) 0.44197(15) 0.13857(13) 0.0456(6) Uani 1 1 d . . . . .
H30 H 1.2999 0.4851 0.1497 0.055 Uiso 1 1 calc R U . . .
C31 C 1.3003(4) 0.42870(16) 0.07682(14) 0.0507(7) Uani 1 1 d . . . . .
H31 H 1.3522 0.4620 0.0455 0.061 Uiso 1 1 calc R U . . .
C32 C 1.2544(4) 0.36699(16) 0.06029(13) 0.0552(8) Uani 1 1 d . . . . .
H32 H 1.2729 0.3586 0.0175 0.066 Uiso 1 1 calc R U . . .
C33 C 1.1813(4) 0.31727(14) 0.10588(12) 0.0428(6) Uani 1 1 d . . . . .
H33 H 1.1484 0.2753 0.0943 0.051 Uiso 1 1 calc R U . . .
C34 C 0.0333(3) 0.83010(12) 0.45570(11) 0.0290(4) Uani 1 1 d . . . . .
C35 C -0.0043(3) 0.78271(15) 0.41816(12) 0.0384(5) Uani 1 1 d . . . . .
H35 H 0.0798 0.7572 0.3908 0.046 Uiso 1 1 calc R U . . .
C36 C -0.1648(3) 0.77274(17) 0.42075(15) 0.0503(7) Uani 1 1 d . . . . .
H36 H -0.1906 0.7405 0.3952 0.060 Uiso 1 1 calc R U . . .
C37 C -0.2867(3) 0.81012(16) 0.46075(16) 0.0501(7) Uani 1 1 d . . . . .
H37 H -0.3965 0.8037 0.4622 0.060 Uiso 1 1 calc R U . . .
C38 C -0.2508(3) 0.85634(15) 0.49828(16) 0.0494(7) Uani 1 1 d . . . . .
H38 H -0.3354 0.8814 0.5258 0.059 Uiso 1 1 calc R U . . .
C39 C -0.0900(3) 0.86668(14) 0.49611(13) 0.0400(6) Uani 1 1 d . . . . .
H39 H -0.0651 0.8986 0.5222 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2693(3) 0.86964(12) 0.52068(10) 0.0274(4) Uani 1 1 d . . . . .
C41 C 0.2743(4) 0.81585(15) 0.57137(12) 0.0480(7) Uani 1 1 d . . . . .
H41 H 0.2587 0.7675 0.5672 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3016(5) 0.83225(18) 0.62772(13) 0.0600(9) Uani 1 1 d . . . . .
H42 H 0.3051 0.7952 0.6620 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3237(4) 0.90239(17) 0.63423(13) 0.0517(7) Uani 1 1 d . . . . .
H43 H 0.3416 0.9137 0.6731 0.062 Uiso 1 1 calc R U . . .
C44 C 0.3198(4) 0.95600(16) 0.58452(13) 0.0494(7) Uani 1 1 d . . . . .
H44 H 0.3353 1.0043 0.5891 0.059 Uiso 1 1 calc R U . . .
C45 C 0.2933(3) 0.93981(14) 0.52758(12) 0.0392(6) Uani 1 1 d . . . . .
H45 H 0.2916 0.9770 0.4932 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2780(3) 0.91858(12) 0.38912(10) 0.0287(4) Uani 1 1 d . . . . .
C47 C 0.1647(3) 0.98120(14) 0.38478(12) 0.0379(5) Uani 1 1 d . . . . .
H47 H 0.0629 0.9836 0.4121 0.045 Uiso 1 1 calc R U . . .
C48 C 0.2005(4) 1.04006(15) 0.34054(14) 0.0481(7) Uani 1 1 d . . . . .
H48 H 0.1236 1.0829 0.3381 0.058 Uiso 1 1 calc R U . . .
C49 C 0.3471(4) 1.03656(16) 0.30014(13) 0.0495(7) Uani 1 1 d . . . . .
H49 H 0.3713 1.0770 0.2700 0.059 Uiso 1 1 calc R U . . .
C50 C 0.4595(4) 0.97398(17) 0.30347(13) 0.0485(7) Uani 1 1 d . . . . .
H50 H 0.5599 0.9714 0.2753 0.058 Uiso 1 1 calc R U . . .
C51 C 0.4257(3) 0.91489(14) 0.34797(12) 0.0375(5) Uani 1 1 d . . . . .
H51 H 0.5030 0.8722 0.3502 0.045 Uiso 1 1 calc R U . . .
C52 C 0.6914(3) 0.80017(13) 0.12573(12) 0.0353(5) Uani 1 1 d . . . . .
C53 C 0.6520(3) 0.77914(16) 0.07252(14) 0.0459(6) Uani 1 1 d . . . . .
H53 H 0.7290 0.7484 0.0468 0.055 Uiso 1 1 calc R U . . .
C54 C 0.4986(4) 0.8035(2) 0.05731(17) 0.0624(10) Uani 1 1 d . . . . .
H54 H 0.4716 0.7892 0.0210 0.075 Uiso 1 1 calc R U . . .
C55 C 0.3872(4) 0.84745(19) 0.0937(2) 0.0698(11) Uani 1 1 d . . . . .
H55 H 0.2832 0.8635 0.0828 0.084 Uiso 1 1 calc R U . . .
C56 C 0.4246(4) 0.86866(18) 0.1461(2) 0.0700(11) Uani 1 1 d . . . . .
H56 H 0.3467 0.8997 0.1712 0.084 Uiso 1 1 calc R U . . .
C57 C 0.5763(3) 0.84489(16) 0.16260(16) 0.0504(7) Uani 1 1 d . . . . .
H57 H 0.6011 0.8593 0.1992 0.061 Uiso 1 1 calc R U . . .
C58 C 0.9380(3) 0.84321(13) 0.17904(11) 0.0332(5) Uani 1 1 d . . . . .
C59 C 0.9832(5) 0.83411(17) 0.23716(14) 0.0570(8) Uani 1 1 d . . . . .
H59 H 0.9902 0.7871 0.2605 0.068 Uiso 1 1 calc R U . . .
C60 C 1.0184(5) 0.89362(19) 0.26168(16) 0.0717(11) Uani 1 1 d . . . . .
H60 H 1.0476 0.8872 0.3020 0.086 Uiso 1 1 calc R U . . .
C61 C 1.0114(4) 0.96171(17) 0.22803(16) 0.0581(8) Uani 1 1 d . . . . .
H61 H 1.0365 1.0020 0.2449 0.070 Uiso 1 1 calc R U . . .
C62 C 0.9679(4) 0.97134(15) 0.16991(14) 0.0457(6) Uani 1 1 d . . . . .
H62 H 0.9632 1.0183 0.1465 0.055 Uiso 1 1 calc R U . . .
C63 C 0.9310(3) 0.91293(14) 0.14543(12) 0.0396(6) Uani 1 1 d . . . . .
H63 H 0.9004 0.9201 0.1053 0.048 Uiso 1 1 calc R U . . .
C64 C 1.0246(3) 0.74456(13) 0.08001(11) 0.0342(5) Uani 1 1 d . . . . .
C65 C 1.1138(4) 0.67513(17) 0.08029(14) 0.0517(7) Uani 1 1 d . . . . .
H65 H 1.1012 0.6411 0.1169 0.062 Uiso 1 1 calc R U . . .
C66 C 1.2213(5) 0.6557(2) 0.02699(18) 0.0707(10) Uani 1 1 d . . . . .
H66 H 1.2817 0.6082 0.0273 0.085 Uiso 1 1 calc R U . . .
C67 C 1.2410(4) 0.7036(2) -0.02546(17) 0.0669(10) Uani 1 1 d . . . . .
H67 H 1.3142 0.6894 -0.0617 0.080 Uiso 1 1 calc R U . . .
C68 C 1.1556(4) 0.7728(2) -0.02654(15) 0.0612(8) Uani 1 1 d . . . . .
H68 H 1.1712 0.8065 -0.0632 0.073 Uiso 1 1 calc R U . . .
C69 C 1.0463(4) 0.79327(16) 0.02612(13) 0.0469(6) Uani 1 1 d . . . . .
H69 H 0.9862 0.8408 0.0252 0.056 Uiso 1 1 calc R U . . .
O1 O 1.19569(18) 0.18605(8) 0.22056(7) 0.0294(3) Uani 1 1 d . . . . .
O2 O 0.35446(18) 0.77404(8) 0.43226(7) 0.0299(3) Uani 1 1 d . . . . .
O3 O 0.8783(2) 0.70092(9) 0.19864(9) 0.0403(4) Uani 1 1 d . . . . .
I1 I 0.47160(2) 0.37856(2) 0.49845(2) 0.05292(6) Uani 1 1 d . . . . .
I4 I 0.06917(2) 0.60807(2) 0.27991(2) 0.03967(4) Uani 1 1 d . . . . .
I7 I 0.81297(3) 0.48260(2) 0.09046(2) 0.05954(6) Uani 1 1 d . . . . .
I10 I 0.45214(2) 0.69695(2) 0.32920(2) 0.03323(4) Uani 1 1 d . . . . .
I13 I 0.32043(2) 0.10547(2) 0.12139(2) 0.03464(4) Uani 1 1 d . . . . .
P1 P 1.08467(6) 0.25650(3) 0.22633(2) 0.02295(10) Uani 1 1 d . . . . .
P2 P 0.24300(6) 0.84190(3) 0.44798(3) 0.02389(11) Uani 1 1 d . . . . .
P3 P 0.88341(7) 0.76570(3) 0.15039(3) 0.03001(12) Uani 1 1 d . . . . .
F2 F 0.1828(2) 0.51286(10) 0.51205(7) 0.0521(4) Uani 1 1 d . . . . .
F3 F 0.0310(2) 0.59942(9) 0.42863(8) 0.0528(4) Uani 1 1 d . . . . .
F5 F 0.36775(19) 0.47663(9) 0.26599(7) 0.0422(3) Uani 1 1 d . . . . .
F6 F 0.52414(19) 0.39242(9) 0.34894(8) 0.0499(4) Uani 1 1 d . . . . .
F8 F 0.8478(2) 0.47125(8) 0.23398(8) 0.0470(4) Uani 1 1 d . . . . .
F9 F 0.69753(18) 0.54927(8) 0.32623(7) 0.0404(3) Uani 1 1 d . . . . .
F11 F 0.38999(18) 0.70049(8) 0.18771(7) 0.0424(3) Uani 1 1 d . . . . .
F12 F 0.5308(2) 0.61800(9) 0.09633(7) 0.0504(4) Uani 1 1 d . . . . .
F14 F 0.68816(19) 0.04233(9) 0.07195(8) 0.0495(4) Uani 1 1 d . . . . .
F15 F 0.82679(18) -0.03800(9) -0.02022(8) 0.0486(4) 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
C1 C2 1.376(4) . ?
C1 C6 1.379(3) . ?
C1 I1 2.083(2) . ?
C2 F2 1.344(3) . ?
C2 C3 1.384(4) . ?
C3 F3 1.344(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.381(3) . ?
C4 I4 2.088(2) . ?
C5 F5 1.349(3) . ?
C5 C6 1.383(3) . ?
C6 F6 1.346(3) . ?
C7 C12 1.375(4) . ?
C7 C8 1.385(3) . ?
C7 I7 2.075(2) . ?
C8 F8 1.353(3) . ?
C8 C9 1.373(3) . ?
C9 F9 1.343(3) . ?
C9 C10 1.382(3) . ?
C10 C11 1.383(3) . ?
C10 I10 2.084(2) . ?
C11 F11 1.338(3) . ?
C11 C12 1.383(3) . ?
C12 F12 1.347(3) . ?
C13 C14 1.378(3) . ?
C13 C15 1.381(3) 2_655 ?
C13 I13 2.083(2) . ?
C14 F14 1.350(3) . ?
C14 C15 1.380(3) . ?
C15 F15 1.348(3) . ?
C15 C13 1.381(3) 2_655 ?
C16 C17 1.389(3) . ?
C16 C21 1.395(3) . ?
C16 P1 1.804(2) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.389(3) . ?
C22 C27 1.393(3) . ?
C22 P1 1.803(2) . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 C33 1.393(3) . ?
C28 P1 1.812(2) . ?
C29 C30 1.397(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.389(3) . ?
C34 C35 1.395(3) . ?
C34 P2 1.798(2) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.386(3) . ?
C40 C41 1.392(3) . ?
C40 P2 1.804(2) . ?
C41 C42 1.381(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.393(3) . ?
C46 C47 1.395(3) . ?
C46 P2 1.808(2) . ?
C47 C48 1.390(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.388(4) . ?
C52 C53 1.393(4) . ?
C52 P3 1.807(2) . ?
C53 C54 1.396(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.359(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.380(4) . ?
C58 C63 1.401(3) . ?
C58 P3 1.807(2) . ?
C59 C60 1.391(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.375(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.373(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.379(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.387(4) . ?
C64 C65 1.392(4) . ?
C64 P3 1.810(3) . ?
C65 C66 1.389(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.355(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.375(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.391(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
O1 P1 1.4956(16) . ?
O2 P2 1.4933(16) . ?
O3 P3 1.4908(17) . ?

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
C2 C1 C6 117.4(2) . . ?
C2 C1 I1 121.79(18) . . ?
C6 C1 I1 120.70(19) . . ?
F2 C2 C1 120.6(2) . . ?
F2 C2 C3 118.1(2) . . ?
C1 C2 C3 121.4(2) . . ?
F3 C3 C2 118.2(2) . . ?
F3 C3 C4 120.3(2) . . ?
C2 C3 C4 121.5(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 I4 122.43(17) . . ?
C3 C4 I4 120.82(18) . . ?
F5 C5 C4 120.2(2) . . ?
F5 C5 C6 118.1(2) . . ?
C4 C5 C6 121.8(2) . . ?
F6 C6 C1 120.9(2) . . ?
F6 C6 C5 117.9(2) . . ?
C1 C6 C5 121.2(2) . . ?
C12 C7 C8 117.3(2) . . ?
C12 C7 I7 121.70(18) . . ?
C8 C7 I7 120.96(18) . . ?
F8 C8 C9 118.5(2) . . ?
F8 C8 C7 120.1(2) . . ?
C9 C8 C7 121.4(2) . . ?
F9 C9 C8 118.4(2) . . ?
F9 C9 C10 120.5(2) . . ?
C8 C9 C10 121.1(2) . . ?
C9 C10 C11 117.7(2) . . ?
C9 C10 I10 119.98(17) . . ?
C11 C10 I10 122.24(17) . . ?
F11 C11 C12 118.8(2) . . ?
F11 C11 C10 120.4(2) . . ?
C12 C11 C10 120.8(2) . . ?
F12 C12 C7 119.8(2) . . ?
F12 C12 C11 118.6(2) . . ?
C7 C12 C11 121.6(2) . . ?
C14 C13 C15 117.1(2) . 2_655 ?
C14 C13 I13 120.94(17) . . ?
C15 C13 I13 121.94(17) 2_655 . ?
F14 C14 C13 120.3(2) . . ?
F14 C14 C15 118.0(2) . . ?
C13 C14 C15 121.7(2) . . ?
F15 C15 C14 118.6(2) . . ?
F15 C15 C13 120.3(2) . 2_655 ?
C14 C15 C13 121.2(2) . 2_655 ?
C17 C16 C21 119.6(2) . . ?
C17 C16 P1 117.83(17) . . ?
C21 C16 P1 122.60(17) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C23 C22 C27 119.2(2) . . ?
C23 C22 P1 124.24(18) . . ?
C27 C22 P1 116.55(17) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C29 C28 C33 119.6(2) . . ?
C29 C28 P1 122.71(17) . . ?
C33 C28 P1 117.50(18) . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C39 C34 C35 119.7(2) . . ?
C39 C34 P2 122.93(18) . . ?
C35 C34 P2 117.37(18) . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.7(3) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C45 C40 C41 118.9(2) . . ?
C45 C40 P2 123.78(18) . . ?
C41 C40 P2 117.21(18) . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 120.3(2) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C51 C46 C47 119.5(2) . . ?
C51 C46 P2 118.10(18) . . ?
C47 C46 P2 122.34(18) . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 119.9(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C46 119.8(3) . . ?
C50 C51 H51 120.1 . . ?
C46 C51 H51 120.1 . . ?
C57 C52 C53 119.0(3) . . ?
C57 C52 P3 119.5(2) . . ?
C53 C52 P3 121.4(2) . . ?
C52 C53 C54 119.5(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 120.2(3) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C63 118.6(2) . . ?
C59 C58 P3 118.9(2) . . ?
C63 C58 P3 122.51(19) . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 120.6(3) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C60 119.8(3) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 120.1(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.8(2) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C69 C64 C65 118.8(3) . . ?
C69 C64 P3 123.5(2) . . ?
C65 C64 P3 117.6(2) . . ?
C66 C65 C64 119.9(3) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 120.8(3) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 120.4(3) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C69 119.9(3) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C64 C69 C68 120.3(3) . . ?
C64 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
O1 P1 C22 110.99(10) . . ?
O1 P1 C16 110.36(10) . . ?
C22 P1 C16 109.98(10) . . ?
O1 P1 C28 111.77(10) . . ?
C22 P1 C28 106.67(10) . . ?
C16 P1 C28 106.92(10) . . ?
O2 P2 C34 112.12(10) . . ?
O2 P2 C40 111.50(10) . . ?
C34 P2 C40 107.30(10) . . ?
O2 P2 C46 112.31(10) . . ?
C34 P2 C46 106.93(10) . . ?
C40 P2 C46 106.34(10) . . ?
O3 P3 C58 111.84(11) . . ?
O3 P3 C52 114.42(11) . . ?
C58 P3 C52 103.86(11) . . ?
O3 P3 C64 111.19(11) . . ?
C58 P3 C64 109.18(11) . . ?
C52 P3 C64 105.90(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F2 -180.0(2) . . . . ?
I1 C1 C2 F2 3.0(3) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
I1 C1 C2 C3 -176.47(18) . . . . ?
F2 C2 C3 F3 1.5(3) . . . . ?
C1 C2 C3 F3 -179.1(2) . . . . ?
F2 C2 C3 C4 -178.7(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
F3 C3 C4 C5 178.6(2) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
F3 C3 C4 I4 -0.3(3) . . . . ?
C2 C3 C4 I4 179.85(17) . . . . ?
C3 C4 C5 F5 -179.9(2) . . . . ?
I4 C4 C5 F5 -1.0(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
I4 C4 C5 C6 179.31(17) . . . . ?
C2 C1 C6 F6 179.9(2) . . . . ?
I1 C1 C6 F6 -3.0(3) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
I1 C1 C6 C5 175.68(17) . . . . ?
F5 C5 C6 F6 -0.1(3) . . . . ?
C4 C5 C6 F6 179.6(2) . . . . ?
F5 C5 C6 C1 -178.8(2) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C12 C7 C8 F8 179.2(2) . . . . ?
I7 C7 C8 F8 -0.8(3) . . . . ?
C12 C7 C8 C9 -1.3(4) . . . . ?
I7 C7 C8 C9 178.63(18) . . . . ?
F8 C8 C9 F9 -2.8(3) . . . . ?
C7 C8 C9 F9 177.8(2) . . . . ?
F8 C8 C9 C10 177.7(2) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
F9 C9 C10 C11 -176.11(19) . . . . ?
C8 C9 C10 C11 3.4(3) . . . . ?
F9 C9 C10 I10 7.0(3) . . . . ?
C8 C9 C10 I10 -173.49(17) . . . . ?
C9 C10 C11 F11 177.9(2) . . . . ?
I10 C10 C11 F11 -5.3(3) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
I10 C10 C11 C12 174.70(17) . . . . ?
C8 C7 C12 F12 -177.7(2) . . . . ?
I7 C7 C12 F12 2.3(3) . . . . ?
C8 C7 C12 C11 2.6(4) . . . . ?
I7 C7 C12 C11 -177.33(18) . . . . ?
F11 C11 C12 F12 -0.6(3) . . . . ?
C10 C11 C12 F12 179.4(2) . . . . ?
F11 C11 C12 C7 179.1(2) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C15 C13 C14 F14 179.1(2) 2_655 . . . ?
I13 C13 C14 F14 -0.8(3) . . . . ?
C15 C13 C14 C15 0.2(4) 2_655 . . . ?
I13 C13 C14 C15 -179.62(18) . . . . ?
F14 C14 C15 F15 0.6(3) . . . . ?
C13 C14 C15 F15 179.5(2) . . . . ?
F14 C14 C15 C13 -179.1(2) . . . 2_655 ?
C13 C14 C15 C13 -0.3(4) . . . 2_655 ?
C21 C16 C17 C18 -0.7(3) . . . . ?
P1 C16 C17 C18 179.56(19) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C16 -2.1(4) . . . . ?
C17 C16 C21 C20 2.1(4) . . . . ?
P1 C16 C21 C20 -178.1(2) . . . . ?
C27 C22 C23 C24 0.6(4) . . . . ?
P1 C22 C23 C24 -176.7(2) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C22 0.3(4) . . . . ?
C23 C22 C27 C26 -0.4(4) . . . . ?
P1 C22 C27 C26 177.1(2) . . . . ?
C33 C28 C29 C30 -1.9(4) . . . . ?
P1 C28 C29 C30 172.5(2) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C30 C31 C32 C33 -1.2(5) . . . . ?
C31 C32 C33 C28 -0.9(5) . . . . ?
C29 C28 C33 C32 2.5(4) . . . . ?
P1 C28 C33 C32 -172.2(2) . . . . ?
C39 C34 C35 C36 0.6(4) . . . . ?
P2 C34 C35 C36 -178.3(2) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
C35 C34 C39 C38 -0.7(4) . . . . ?
P2 C34 C39 C38 178.2(2) . . . . ?
C37 C38 C39 C34 0.1(4) . . . . ?
C45 C40 C41 C42 0.4(4) . . . . ?
P2 C40 C41 C42 177.0(3) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C41 C40 C45 C44 -0.8(4) . . . . ?
P2 C40 C45 C44 -177.1(2) . . . . ?
C43 C44 C45 C40 0.5(5) . . . . ?
C51 C46 C47 C48 -1.4(4) . . . . ?
P2 C46 C47 C48 177.02(19) . . . . ?
C46 C47 C48 C49 0.9(4) . . . . ?
C47 C48 C49 C50 0.2(4) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C49 C50 C51 C46 0.3(4) . . . . ?
C47 C46 C51 C50 0.8(4) . . . . ?
P2 C46 C51 C50 -177.7(2) . . . . ?
C57 C52 C53 C54 0.2(4) . . . . ?
P3 C52 C53 C54 176.1(2) . . . . ?
C52 C53 C54 C55 0.0(4) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
C54 C55 C56 C57 -0.5(5) . . . . ?
C53 C52 C57 C56 -0.6(4) . . . . ?
P3 C52 C57 C56 -176.5(2) . . . . ?
C55 C56 C57 C52 0.7(5) . . . . ?
C63 C58 C59 C60 0.9(5) . . . . ?
P3 C58 C59 C60 -176.9(3) . . . . ?
C58 C59 C60 C61 -1.1(6) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C63 0.2(5) . . . . ?
C61 C62 C63 C58 -0.4(5) . . . . ?
C59 C58 C63 C62 -0.2(4) . . . . ?
P3 C58 C63 C62 177.6(2) . . . . ?
C69 C64 C65 C66 -0.5(5) . . . . ?
P3 C64 C65 C66 178.7(3) . . . . ?
C64 C65 C66 C67 0.2(6) . . . . ?
C65 C66 C67 C68 0.6(6) . . . . ?
C66 C67 C68 C69 -1.1(6) . . . . ?
C65 C64 C69 C68 -0.1(4) . . . . ?
P3 C64 C69 C68 -179.1(2) . . . . ?
C67 C68 C69 C64 0.8(5) . . . . ?
C23 C22 P1 O1 -154.3(2) . . . . ?
C27 C22 P1 O1 28.4(2) . . . . ?
C23 C22 P1 C16 -31.9(2) . . . . ?
C27 C22 P1 C16 150.77(18) . . . . ?
C23 C22 P1 C28 83.7(2) . . . . ?
C27 C22 P1 C28 -93.63(19) . . . . ?
C17 C16 P1 O1 7.6(2) . . . . ?
C21 C16 P1 O1 -172.13(19) . . . . ?
C17 C16 P1 C22 -115.16(18) . . . . ?
C21 C16 P1 C22 65.1(2) . . . . ?
C17 C16 P1 C28 129.39(18) . . . . ?
C21 C16 P1 C28 -50.4(2) . . . . ?
C29 C28 P1 O1 -117.82(19) . . . . ?
C33 C28 P1 O1 56.8(2) . . . . ?
C29 C28 P1 C22 3.7(2) . . . . ?
C33 C28 P1 C22 178.25(19) . . . . ?
C29 C28 P1 C16 121.3(2) . . . . ?
C33 C28 P1 C16 -64.1(2) . . . . ?
C39 C34 P2 O2 148.7(2) . . . . ?
C35 C34 P2 O2 -32.3(2) . . . . ?
C39 C34 P2 C40 26.0(2) . . . . ?
C35 C34 P2 C40 -155.09(19) . . . . ?
C39 C34 P2 C46 -87.7(2) . . . . ?
C35 C34 P2 C46 91.2(2) . . . . ?
C45 C40 P2 O2 129.2(2) . . . . ?
C41 C40 P2 O2 -47.2(2) . . . . ?
C45 C40 P2 C34 -107.7(2) . . . . ?
C41 C40 P2 C34 75.9(2) . . . . ?
C45 C40 P2 C46 6.5(2) . . . . ?
C41 C40 P2 C46 -169.9(2) . . . . ?
C51 C46 P2 O2 -18.7(2) . . . . ?
C47 C46 P2 O2 162.86(18) . . . . ?
C51 C46 P2 C34 -142.12(18) . . . . ?
C47 C46 P2 C34 39.5(2) . . . . ?
C51 C46 P2 C40 103.49(19) . . . . ?
C47 C46 P2 C40 -74.9(2) . . . . ?
C59 C58 P3 O3 6.0(3) . . . . ?
C63 C58 P3 O3 -171.7(2) . . . . ?
C59 C58 P3 C52 129.9(3) . . . . ?
C63 C58 P3 C52 -47.8(2) . . . . ?
C59 C58 P3 C64 -117.4(3) . . . . ?
C63 C58 P3 C64 64.8(2) . . . . ?
C57 C52 P3 O3 80.4(2) . . . . ?
C53 C52 P3 O3 -95.4(2) . . . . ?
C57 C52 P3 C58 -41.8(2) . . . . ?
C53 C52 P3 C58 142.4(2) . . . . ?
C57 C52 P3 C64 -156.7(2) . . . . ?
C53 C52 P3 C64 27.4(2) . . . . ?
C69 C64 P3 O3 175.8(2) . . . . ?
C65 C64 P3 O3 -3.2(2) . . . . ?
C69 C64 P3 C58 -60.3(2) . . . . ?
C65 C64 P3 C58 120.6(2) . . . . ?
C69 C64 P3 C52 51.0(2) . . . . ?
C65 C64 P3 C52 -128.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 I7 0.95 3.32 3.935(3) 124.4 .
C21 H21 F8 0.95 2.48 3.419(3) 170.6 .
C29 H29 F5 0.95 2.61 3.188(3) 119.5 1_655
C33 H33 I13 0.95 3.30 3.924(3) 125.5 1_655
C35 H35 I10 0.95 3.27 4.165(3) 157.2 .
C59 H59 I4 0.95 3.28 4.166(3) 155.5 1_655
C69 H69 F15 0.95 2.62 3.519(3) 158.6 1_565
C21 H21 I7 0.95 3.32 3.935(3) 124.4 .
C21 H21 F8 0.95 2.48 3.419(3) 170.6 .
C29 H29 F5 0.95 2.61 3.188(3) 119.5 1_655
C33 H33 I13 0.95 3.30 3.924(3) 125.5 1_655
C35 H35 I10 0.95 3.27 4.165(3) 157.2 .
C59 H59 I4 0.95 3.28 4.166(3) 155.5 1_655
C69 H69 F15 0.95 2.62 3.519(3) 158.6 1_565

_refine_diff_density_max         0.699
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.088

