# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_p
_audit_block_doi                 10.5517/cc142vkm
_database_code_depnum_ccdc_archive 'CCDC 1045430'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ir2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H50 F8 Ir N4 O5 P'
_chemical_formula_weight         1138.09

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   15.1089(4)
_cell_length_b                   11.0424(3)
_cell_length_c                   15.6517(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4110(10)
_cell_angle_gamma                90.00
_cell_volume                     2447.35(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.5256
_exptl_absorpt_correction_T_max  0.6005
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8458
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4292
_reflns_number_gt                3947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0717P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4292
_refine_ls_number_parameters     371
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.085
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.2500 0.47967(2) 1.2500 0.02477(12) Uani 1 2 d S . .
N1 N 1.2553(3) 0.4650(3) 1.3828(3) 0.0271(9) Uani 1 1 d . . .
N2 N 1.1564(3) 0.6311(4) 1.2315(3) 0.0297(9) Uani 1 1 d . . .
F1 F 1.3779(2) 0.5711(4) 1.6092(2) 0.0589(9) Uani 1 1 d . . .
O1 O 0.9461(3) 0.2224(4) 0.9902(2) 0.0483(10) Uani 1 1 d . . .
O2 O 0.9145(3) 0.0705(4) 1.0685(3) 0.0531(10) Uani 1 1 d . . .
C1 C 1.3144(4) 0.5285(4) 1.4530(4) 0.0324(11) Uani 1 1 d . . .
H1A H 1.3537 0.5871 1.4426 0.039 Uiso 1 1 calc R . .
C2 C 1.3166(4) 0.5064(5) 1.5401(4) 0.0397(13) Uani 1 1 d . . .
C3 C 1.2602(4) 0.4207(6) 1.5595(3) 0.0439(13) Uani 1 1 d . . .
H3A H 1.2633 0.4055 1.6189 0.053 Uiso 1 1 calc R . .
C4 C 1.1992(4) 0.3590(5) 1.4868(3) 0.0380(12) Uani 1 1 d . . .
H4A H 1.1587 0.3016 1.4965 0.046 Uiso 1 1 calc R . .
C5 C 1.1971(3) 0.3809(4) 1.3982(3) 0.0305(10) Uani 1 1 d . . .
C6 C 1.1357(3) 0.3184(4) 1.3154(3) 0.0280(10) Uani 1 1 d . . .
C7 C 1.0657(3) 0.2350(5) 1.3154(3) 0.0341(11) Uani 1 1 d . . .
H7A H 1.0581 0.2134 1.3699 0.041 Uiso 1 1 calc R . .
C8 C 1.0079(3) 0.1849(4) 1.2336(3) 0.0331(11) Uani 1 1 d . . .
H8A H 0.9615 0.1291 1.2328 0.040 Uiso 1 1 calc R . .
C9 C 1.0199(3) 0.2190(4) 1.1530(3) 0.0298(10) Uani 1 1 d . . .
C10 C 1.0902(3) 0.3006(4) 1.1534(3) 0.0288(10) Uani 1 1 d . . .
H10A H 1.0974 0.3213 1.0986 0.035 Uiso 1 1 calc R . .
C11 C 1.1500(3) 0.3519(4) 1.2339(3) 0.0263(10) Uani 1 1 d . . .
C12 C 0.9568(4) 0.1741(5) 1.0612(4) 0.0376(12) Uani 1 1 d . . .
C13 C 0.8549(6) 0.0185(6) 0.9809(5) 0.062(2) Uani 1 1 d . . .
H13A H 0.8017 0.0716 0.9518 0.075 Uiso 1 1 calc R . .
H13B H 0.8911 0.0104 0.9408 0.075 Uiso 1 1 calc R . .
C14 C 0.8222(6) -0.0953(7) 0.9962(5) 0.074(2) Uani 1 1 d . . .
H14A H 0.7831 -0.1295 0.9391 0.111 Uiso 1 1 calc R . .
H14B H 0.7861 -0.0867 1.0356 0.111 Uiso 1 1 calc R . .
H14C H 0.8751 -0.1478 1.0243 0.111 Uiso 1 1 calc R . .
C15 C 1.0633(3) 0.6300(5) 1.2159(3) 0.0366(11) Uani 1 1 d . . .
H15A H 1.0327 0.5557 1.2094 0.044 Uiso 1 1 calc R . .
C16 C 1.0112(4) 0.7343(5) 1.2091(4) 0.0425(13) Uani 1 1 d . . .
H16A H 0.9468 0.7291 1.1986 0.051 Uiso 1 1 calc R . .
C17 C 1.0534(4) 0.8446(5) 1.2176(4) 0.0413(13) Uani 1 1 d . . .
H17A H 1.0180 0.9149 1.2122 0.050 Uiso 1 1 calc R . .
C18 C 1.1517(3) 0.8515(5) 1.2347(3) 0.0331(11) Uani 1 1 d . . .
C19 C 1.1999(3) 0.7409(4) 1.2408(3) 0.0270(10) Uani 1 1 d . . .
C20 C 1.2033(4) 0.9626(5) 1.2434(4) 0.0388(12) Uani 1 1 d . . .
H20A H 1.1719 1.0359 1.2397 0.047 Uiso 1 1 calc R . .
P1 P 0.2500 0.1289(4) 0.7500 0.1069(14) Uani 1 2 d SD . .
F12 F 0.2010(13) 0.1630(17) 0.6501(8) 0.160(11) Uani 0.50 1 d PD . .
F11 F 0.3477(9) 0.0741(15) 0.7421(10) 0.127(4) Uani 0.50 1 d PD . .
F15 F 0.2269(19) -0.0037(10) 0.767(2) 0.150(8) Uani 0.50 1 d PD . .
F14 F 0.3165(11) 0.1003(17) 0.8562(9) 0.140(8) Uani 0.50 1 d PD . .
F13 F 0.3109(10) 0.2563(12) 0.7663(10) 0.154(7) Uani 0.50 1 d PD . .
F16 F 0.1834(8) 0.1937(15) 0.7871(10) 0.159(7) Uani 0.50 1 d PD . .
C34 C 1.1805(18) 0.803(2) 1.5587(17) 0.119(8) Uani 0.50 1 d P A 1
H34A H 1.1848 0.8846 1.5829 0.143 Uiso 0.50 1 calc PR A 1
H34B H 1.2440 0.7749 1.5679 0.143 Uiso 0.50 1 calc PR A 1
C30 C 0.987(2) 0.535(2) 1.3878(17) 0.124(11) Uani 0.50 1 d P A 1
H30A H 1.0047 0.4632 1.3630 0.186 Uiso 0.50 1 calc PR A 1
H30B H 0.9370 0.5754 1.3413 0.186 Uiso 0.50 1 calc PR A 1
H30C H 0.9671 0.5139 1.4375 0.186 Uiso 0.50 1 calc PR A 1
C32 C 1.0530(15) 0.717(2) 1.4556(11) 0.101(7) Uani 0.50 1 d P A 1
H32A H 1.0455 0.7000 1.5136 0.121 Uiso 0.50 1 calc PR A 1
H32B H 0.9945 0.7520 1.4153 0.121 Uiso 0.50 1 calc PR A 1
C31 C 1.0692(13) 0.616(2) 1.4207(11) 0.083(5) Uani 0.50 1 d P A 1
H31A H 1.1202 0.5737 1.4664 0.099 Uiso 0.50 1 calc PR A 1
H31B H 1.0902 0.6351 1.3703 0.099 Uiso 0.50 1 calc PR A 1
C33 C 1.1297(14) 0.804(3) 1.4697(13) 0.122(9) Uani 0.50 1 d P A 1
H33A H 1.1687 0.7807 1.4346 0.147 Uiso 0.50 1 calc PR A 1
H33B H 1.1045 0.8841 1.4507 0.147 Uiso 0.50 1 calc PR A 1
C35 C 1.1364(14) 0.723(3) 1.6071(13) 0.113(10) Uani 0.50 1 d P A 1
H35A H 1.1730 0.7241 1.6710 0.169 Uiso 0.50 1 calc PR A 1
H35B H 1.1336 0.6424 1.5840 0.169 Uiso 0.50 1 calc PR A 1
H35C H 1.0736 0.7516 1.5979 0.169 Uiso 0.50 1 calc PR A 1
O100 O 1.0403(12) 0.699(3) 1.5396(11) 0.219(15) Uani 0.50 1 d P B 2
H10G H 1.0278 0.6952 1.4844 0.329 Uiso 0.50 1 calc PR B 2
C101 C 1.133(6) 0.663(9) 1.584(5) 0.51(8) Uani 0.50 1 d P B 2
H10B H 1.1804 0.6921 1.5609 0.613 Uiso 0.50 1 d PR B 2
H10F H 1.1160 0.5839 1.5593 0.613 Uiso 0.50 1 d PR B 2
C100 C 1.151(6) 0.614(6) 1.679(6) 0.62(10) Uani 0.50 1 d P B 2
H10C H 1.2030 0.5589 1.6954 0.923 Uiso 0.50 1 calc PR B 2
H10D H 1.0952 0.5722 1.6797 0.923 Uiso 0.50 1 calc PR B 2
H10E H 1.1644 0.6797 1.7218 0.923 Uiso 0.50 1 calc PR B 2


_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
Ir1 C11 2.018(5) . ?
Ir1 C11 2.018(5) 2_757 ?
Ir1 N1 2.059(4) 2_757 ?
Ir1 N1 2.059(4) . ?
Ir1 N2 2.143(4) 2_757 ?
Ir1 N2 2.143(4) . ?
N1 C1 1.346(7) . ?
N1 C5 1.358(6) . ?
N2 C15 1.341(6) . ?
N2 C19 1.363(6) . ?
F1 C2 1.356(7) . ?
O1 C12 1.191(6) . ?
O2 C12 1.335(7) . ?
O2 C13 1.470(8) . ?
C1 C2 1.374(8) . ?
C2 C3 1.376(8) . ?
C3 C4 1.370(7) . ?
C4 C5 1.396(7) . ?
C5 C6 1.476(6) . ?
C6 C7 1.402(7) . ?
C6 C11 1.414(6) . ?
C7 C8 1.389(7) . ?
C8 C9 1.387(7) . ?
C9 C10 1.392(7) . ?
C9 C12 1.504(7) . ?
C10 C11 1.390(6) . ?
C13 C14 1.401(10) . ?
C15 C16 1.378(8) . ?
C16 C17 1.360(8) . ?
C17 C18 1.417(7) . ?
C18 C19 1.409(7) . ?
C18 C20 1.434(7) . ?
C19 C19 1.438(9) 2_757 ?
C20 C20 1.354(12) 2_757 ?
P1 F16 1.507(9) . ?
P1 F16 1.507(9) 2_556 ?
P1 F12 1.525(11) 2_556 ?
P1 F12 1.525(11) . ?
P1 F15 1.549(10) . ?
P1 F15 1.549(10) 2_556 ?
P1 F11 1.639(9) 2_556 ?
P1 F11 1.639(9) . ?
P1 F14 1.646(12) . ?
P1 F14 1.646(12) 2_556 ?
P1 F13 1.651(12) . ?
P1 F13 1.651(12) 2_556 ?
F12 F14 0.73(2) 2_556 ?
F12 F16 1.71(2) 2_556 ?
F12 F13 1.72(2) 2_556 ?
F11 F15 1.38(2) 2_556 ?
F11 F16 1.423(19) 2_556 ?
F15 F15 1.01(4) 2_556 ?
F15 F11 1.38(2) 2_556 ?
F14 F12 0.73(2) 2_556 ?
F13 F16 1.111(18) 2_556 ?
F13 F12 1.72(2) 2_556 ?
F13 F13 1.73(3) 2_556 ?
F16 F13 1.111(18) 2_556 ?
F16 F11 1.423(19) 2_556 ?
F16 F12 1.71(2) 2_556 ?
C34 C33 1.33(3) . ?
C34 C35 1.46(4) . ?
C30 C31 1.46(3) . ?
C32 C31 1.30(3) . ?
C32 C33 1.46(3) . ?
O100 C101 1.39(6) . ?
C101 C100 1.51(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
C11 Ir1 C11 91.3(3) . 2_757 ?
C11 Ir1 N1 93.19(16) . 2_757 ?
C11 Ir1 N1 80.49(17) 2_757 2_757 ?
C11 Ir1 N1 80.49(17) . . ?
C11 Ir1 N1 93.19(16) 2_757 . ?
N1 Ir1 N1 171.0(2) 2_757 . ?
C11 Ir1 N2 172.90(15) . 2_757 ?
C11 Ir1 N2 95.64(18) 2_757 2_757 ?
N1 Ir1 N2 89.38(15) 2_757 2_757 ?
N1 Ir1 N2 97.65(15) . 2_757 ?
C11 Ir1 N2 95.64(18) . . ?
C11 Ir1 N2 172.90(16) 2_757 . ?
N1 Ir1 N2 97.65(15) 2_757 . ?
N1 Ir1 N2 89.38(15) . . ?
N2 Ir1 N2 77.5(2) 2_757 . ?
C1 N1 C5 119.9(4) . . ?
C1 N1 Ir1 124.3(3) . . ?
C5 N1 Ir1 115.7(3) . . ?
C15 N2 C19 117.6(4) . . ?
C15 N2 Ir1 128.2(3) . . ?
C19 N2 Ir1 114.1(3) . . ?
C12 O2 C13 114.2(5) . . ?
N1 C1 C2 119.8(5) . . ?
F1 C2 C1 118.1(5) . . ?
F1 C2 C3 119.3(5) . . ?
C1 C2 C3 122.6(5) . . ?
C4 C3 C2 116.6(5) . . ?
C3 C4 C5 121.0(5) . . ?
N1 C5 C4 120.1(4) . . ?
N1 C5 C6 114.3(4) . . ?
C4 C5 C6 125.5(4) . . ?
C7 C6 C11 121.7(4) . . ?
C7 C6 C5 123.3(4) . . ?
C11 C6 C5 115.0(4) . . ?
C8 C7 C6 119.5(4) . . ?
C9 C8 C7 119.4(4) . . ?
C8 C9 C10 120.9(4) . . ?
C8 C9 C12 122.6(4) . . ?
C10 C9 C12 116.5(4) . . ?
C11 C10 C9 121.5(4) . . ?
C10 C11 C6 117.1(4) . . ?
C10 C11 Ir1 128.3(3) . . ?
C6 C11 Ir1 114.4(3) . . ?
O1 C12 O2 123.4(5) . . ?
O1 C12 C9 125.3(5) . . ?
O2 C12 C9 111.2(4) . . ?
C14 C13 O2 109.2(6) . . ?
N2 C15 C16 122.8(5) . . ?
C17 C16 C15 120.3(5) . . ?
C16 C17 C18 119.4(5) . . ?
C19 C18 C17 116.7(5) . . ?
C19 C18 C20 118.9(5) . . ?
C17 C18 C20 124.3(5) . . ?
N2 C19 C18 123.0(4) . . ?
N2 C19 C19 117.1(2) . 2_757 ?
C18 C19 C19 119.8(3) . 2_757 ?
C20 C20 C18 121.2(3) 2_757 . ?
F16 P1 F16 123.3(13) . 2_556 ?
F16 P1 F12 68.8(8) . 2_556 ?
F16 P1 F12 97.3(9) 2_556 2_556 ?
F16 P1 F12 97.3(9) . . ?
F16 P1 F12 68.8(8) 2_556 . ?
F12 P1 F12 151.4(15) 2_556 . ?
F16 P1 F15 99.4(9) . . ?
F16 P1 F15 137.3(10) 2_556 . ?
F12 P1 F15 96.7(14) 2_556 . ?
F12 P1 F15 110.5(15) . . ?
F16 P1 F15 137.3(10) . 2_556 ?
F16 P1 F15 99.4(9) 2_556 2_556 ?
F12 P1 F15 110.5(15) 2_556 2_556 ?
F12 P1 F15 96.7(14) . 2_556 ?
F15 P1 F15 38.1(14) . 2_556 ?
F16 P1 F11 53.6(7) . 2_556 ?
F16 P1 F11 160.8(8) 2_556 2_556 ?
F12 P1 F11 98.2(9) 2_556 2_556 ?
F12 P1 F11 92.3(9) . 2_556 ?
F15 P1 F11 51.4(9) . 2_556 ?
F15 P1 F11 85.8(11) 2_556 2_556 ?
F16 P1 F11 160.8(8) . . ?
F16 P1 F11 53.6(7) 2_556 . ?
F12 P1 F11 92.3(9) 2_556 . ?
F12 P1 F11 98.2(9) . . ?
F15 P1 F11 85.8(11) . . ?
F15 P1 F11 51.4(9) 2_556 . ?
F11 P1 F11 136.7(13) 2_556 . ?
F16 P1 F14 87.5(7) . . ?
F16 P1 F14 103.1(8) 2_556 . ?
F12 P1 F14 26.4(9) 2_556 . ?
F12 P1 F14 171.9(11) . . ?
F15 P1 F14 75.0(14) . . ?
F15 P1 F14 84.1(14) 2_556 . ?
F11 P1 F14 95.8(8) 2_556 . ?
F11 P1 F14 75.9(8) . . ?
F16 P1 F14 103.1(8) . 2_556 ?
F16 P1 F14 87.5(8) 2_556 2_556 ?
F12 P1 F14 171.9(11) 2_556 2_556 ?
F12 P1 F14 26.4(9) . 2_556 ?
F15 P1 F14 84.1(15) . 2_556 ?
F15 P1 F14 75.0(14) 2_556 2_556 ?
F11 P1 F14 75.9(8) 2_556 2_556 ?
F11 P1 F14 95.8(8) . 2_556 ?
F14 P1 F14 157.9(14) . 2_556 ?
F16 P1 F13 86.9(8) . . ?
F16 P1 F13 40.9(7) 2_556 . ?
F12 P1 F13 65.6(10) 2_556 . ?
F12 P1 F13 89.6(7) . . ?
F15 P1 F13 157.8(14) . . ?
F15 P1 F13 133.3(9) 2_556 . ?
F11 P1 F13 140.4(8) 2_556 . ?
F11 P1 F13 81.9(8) . . ?
F14 P1 F13 84.1(7) . . ?
F14 P1 F13 115.5(9) 2_556 . ?
F16 P1 F13 40.9(7) . 2_556 ?
F16 P1 F13 86.9(8) 2_556 2_556 ?
F12 P1 F13 89.6(7) 2_556 2_556 ?
F12 P1 F13 65.6(10) . 2_556 ?
F15 P1 F13 133.3(9) . 2_556 ?
F15 P1 F13 157.8(14) 2_556 2_556 ?
F11 P1 F13 81.9(8) 2_556 2_556 ?
F11 P1 F13 140.4(8) . 2_556 ?
F14 P1 F13 115.5(9) . 2_556 ?
F14 P1 F13 84.1(7) 2_556 2_556 ?
F13 P1 F13 63.1(10) . 2_556 ?
F14 F12 P1 86.0(16) 2_556 . ?
F14 F12 F16 121(2) 2_556 2_556 ?
P1 F12 F16 55.1(6) . 2_556 ?
F14 F12 F13 123(2) 2_556 2_556 ?
P1 F12 F13 60.7(7) . 2_556 ?
F16 F12 F13 78.5(10) 2_556 2_556 ?
F15 F11 F16 112.2(13) 2_556 2_556 ?
F15 F11 P1 61.0(7) 2_556 . ?
F16 F11 P1 58.5(5) 2_556 . ?
F15 F15 F11 129(3) 2_556 2_556 ?
F15 F15 P1 70.9(7) 2_556 . ?
F11 F15 P1 67.7(8) 2_556 . ?
F12 F14 P1 67.6(13) 2_556 . ?
F16 F13 P1 62.6(7) 2_556 . ?
F16 F13 F12 104.8(12) 2_556 2_556 ?
P1 F13 F12 53.7(6) . 2_556 ?
F16 F13 F13 97.6(14) 2_556 2_556 ?
P1 F13 F13 58.4(5) . 2_556 ?
F12 F13 F13 80.9(9) 2_556 2_556 ?
F13 F16 F11 116.1(15) 2_556 2_556 ?
F13 F16 P1 76.6(8) 2_556 . ?
F11 F16 P1 67.9(7) 2_556 . ?
F13 F16 F12 102.9(13) 2_556 2_556 ?
F11 F16 F12 99.0(11) 2_556 2_556 ?
P1 F16 F12 56.1(5) . 2_556 ?
C33 C34 C35 110(2) . . ?
C31 C32 C33 111.7(19) . . ?
C32 C31 C30 114.3(17) . . ?
C34 C33 C32 107(2) . . ?
O100 C101 C100 113(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.124
