# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Patrick Gamez'
_publ_contact_author_email       P.GAMEZ@CHEM.LEIDENUNIV.NL

_publ_section_title              
;
Concurrent anion***pi interactions between a
perchlorate ion and two pi-acidic aromatic ring, namely
pentafluorophenol and 1,3,5-triazine
;
loop_
_publ_author_name
'Patrick Gamez'
'Rens J Gotz'
'Ilpo Mutikainen'
'Jan Reedijk'
'Arturo Robertazzi'
;
U.Turpeinen
;

# Attachment 'Complex_1_ChemCommun_B803817A_revised.cif'

#=============================================================================
data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 679693'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H33 Cl2 Cu F10 N12 O17'
_chemical_formula_weight         1398.32

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.042(2)
_cell_length_b                   12.299(2)
_cell_length_c                   13.776(2)
_cell_angle_alpha                93.50(2)
_cell_angle_beta                 97.41(2)
_cell_angle_gamma                105.67(2)
_cell_volume                     1455.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    142
_cell_measurement_theta_min      4.70
_cell_measurement_theta_max      22.04

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             706
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9443
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  KappaCCD
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22067
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5656
_reflns_number_gt                4305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0666P)^2^+2.1296P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5656
_refine_ls_number_parameters     469
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.058
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 1.0000 0.0000 0.03567(19) Uani 1 2 d S . .
N1 N -0.1937(4) 0.9190(2) -0.09440(19) 0.0393(7) Uani 1 1 d . . .
C2 C -0.2695(4) 0.9800(3) -0.1465(2) 0.0399(8) Uani 1 1 d . . .
C3 C -0.4050(5) 0.9319(4) -0.2108(3) 0.0544(10) Uani 1 1 d . . .
H3A H -0.4579 0.9780 -0.2458 0.065 Uiso 1 1 calc R . .
C4 C -0.4621(6) 0.8153(4) -0.2231(3) 0.0660(13) Uani 1 1 d . . .
H4A H -0.5530 0.7798 -0.2688 0.079 Uiso 1 1 calc R . .
C5 C -0.3861(6) 0.7506(4) -0.1686(3) 0.0625(12) Uani 1 1 d . . .
H5A H -0.4236 0.6701 -0.1759 0.075 Uiso 1 1 calc R . .
C6 C -0.2549(5) 0.8057(3) -0.1036(3) 0.0516(10) Uani 1 1 d . . .
H6A H -0.2052 0.7618 -0.0634 0.062 Uiso 1 1 calc R . .
N7 N -0.1063(4) 1.1163(2) 0.03526(19) 0.0403(7) Uani 1 1 d . . .
C8 C -0.1902(5) 1.1536(3) -0.0346(2) 0.0437(9) Uani 1 1 d . . .
C9 C -0.2632(6) 1.2353(4) -0.0160(3) 0.0607(12) Uani 1 1 d . . .
H9A H -0.3224 1.2597 -0.0679 0.073 Uiso 1 1 calc R . .
C10 C -0.2486(7) 1.2812(4) 0.0801(4) 0.0738(15) Uani 1 1 d . . .
H10A H -0.2944 1.3400 0.0951 0.089 Uiso 1 1 calc R . .
C11 C -0.1676(6) 1.2408(4) 0.1532(3) 0.0643(12) Uani 1 1 d . . .
H11A H -0.1589 1.2697 0.2199 0.077 Uiso 1 1 calc R . .
C12 C -0.0989(5) 1.1578(3) 0.1292(2) 0.0503(10) Uani 1 1 d . . .
H12A H -0.0444 1.1289 0.1804 0.060 Uiso 1 1 calc R . .
N13 N -0.2037(4) 1.1001(2) -0.13122(19) 0.0391(7) Uani 1 1 d . . .
C14 C -0.1447(4) 1.1606(3) -0.2058(2) 0.0391(8) Uani 1 1 d . . .
N15 N -0.1638(3) 1.1002(2) -0.29323(18) 0.0376(6) Uani 1 1 d . . .
C16 C -0.0996(4) 1.1624(3) -0.3592(2) 0.0394(8) Uani 1 1 d . . .
N17 N -0.0254(4) 1.2719(2) -0.35089(19) 0.0443(7) Uani 1 1 d . . .
C18 C -0.0176(5) 1.3196(3) -0.2606(2) 0.0453(9) Uani 1 1 d . . .
N19 N -0.0744(4) 1.2703(2) -0.18454(19) 0.0440(7) Uani 1 1 d . . .
O20 O 0.0548(4) 1.4303(2) -0.23910(18) 0.0602(8) Uani 1 1 d . . .
C21 C 0.1208(6) 1.4928(3) -0.3135(2) 0.0506(10) Uani 1 1 d . . .
C22 C 0.0414(6) 1.5583(4) -0.3605(3) 0.0626(12) Uani 1 1 d . . .
H22A H -0.0594 1.5576 -0.3472 0.075 Uiso 1 1 calc R . .
C23 C 0.1103(7) 1.6263(4) -0.4283(3) 0.0647(13) Uani 1 1 d . . .
H23A H 0.0559 1.6722 -0.4623 0.078 Uiso 1 1 calc R . .
C24 C 0.2561(6) 1.6279(3) -0.4467(3) 0.0608(12) Uani 1 1 d . . .
H24A H 0.3033 1.6755 -0.4925 0.073 Uiso 1 1 calc R . .
C25 C 0.3321(6) 1.5612(4) -0.3993(4) 0.0710(13) Uani 1 1 d . . .
H25A H 0.4322 1.5609 -0.4133 0.085 Uiso 1 1 calc R . .
C26 C 0.2659(6) 1.4930(4) -0.3304(4) 0.0687(13) Uani 1 1 d . . .
H26A H 0.3207 1.4476 -0.2960 0.082 Uiso 1 1 calc R . .
O27 O -0.1094(3) 1.11125(19) -0.45106(15) 0.0435(6) Uani 1 1 d . . .
C28 C -0.1957(4) 0.9988(3) -0.4723(2) 0.0385(8) Uani 1 1 d . . .
C29 C -0.3260(4) 0.9740(3) -0.5426(2) 0.0401(8) Uani 1 1 d . . .
C30 C -0.4105(5) 0.8638(3) -0.5732(3) 0.0482(9) Uani 1 1 d . . .
C31 C -0.3657(5) 0.7760(3) -0.5340(3) 0.0538(10) Uani 1 1 d . . .
C32 C -0.2385(5) 0.7997(3) -0.4623(3) 0.0520(10) Uani 1 1 d . . .
C33 C -0.1533(4) 0.9099(3) -0.4330(2) 0.0438(8) Uani 1 1 d . . .
F34 F -0.3709(3) 1.05919(19) -0.58074(15) 0.0559(6) Uani 1 1 d . . .
F35 F -0.5369(3) 0.8409(2) -0.64122(18) 0.0680(7) Uani 1 1 d . . .
F36 F -0.4465(4) 0.6684(2) -0.5651(2) 0.0782(8) Uani 1 1 d . . .
F37 F -0.1960(4) 0.7140(2) -0.4230(2) 0.0800(8) Uani 1 1 d . . .
F38 F -0.0261(3) 0.9312(2) -0.36590(16) 0.0588(6) Uani 1 1 d . . .
Cl1 Cl -0.2719(5) 0.8692(4) 0.1731(3) 0.0491(11) Uani 0.50 1 d PG A 1
O11 O -0.1301(6) 0.8937(9) 0.1324(7) 0.076(6) Uani 0.50 1 d PG A 1
O12 O -0.2916(13) 0.7659(5) 0.2187(7) 0.111(5) Uani 0.50 1 d PG A 1
O13 O -0.3994(7) 0.8575(6) 0.0965(3) 0.085(2) Uani 0.50 1 d PG A 1
O14 O -0.2660(8) 0.9599(5) 0.2449(4) 0.073(2) Uani 0.50 1 d PG A 1
Cl2 Cl -0.2665(6) 0.8475(5) 0.1656(4) 0.0567(14) Uani 0.50 1 d PG B 2
O21 O -0.1237(6) 0.8931(6) 0.1290(6) 0.037(3) Uani 0.50 1 d PG B 2
O22 O -0.2368(10) 0.7940(8) 0.2524(5) 0.096(4) Uani 0.50 1 d PG B 2
O23 O -0.3718(8) 0.7659(7) 0.0925(5) 0.123(4) Uani 0.50 1 d PG B 2
O24 O -0.3331(9) 0.9371(6) 0.1886(7) 0.129(4) Uani 0.50 1 d PGU B 2
O1 O 0.9127(5) 0.5770(5) 0.0023(3) 0.1027(14) Uani 1 1 d G . .
H1A H 0.9525 0.6284 0.0487 0.154 Uiso 1 1 d G . .
H1B H 0.8232 0.5832 -0.0158 0.154 Uiso 1 1 d G . .
O2 O 0.3391(12) 0.5500(7) 0.2121(7) 0.116(3) Uani 0.50 1 d PU . .
O3 O 0.6211(11) 0.5163(9) 0.0448(10) 0.142(4) Uani 0.50 1 d PU C 3
O4 O 0.3760(14) 0.5072(10) 0.1123(8) 0.057(3) Uani 0.25 1 d P D 4
O5 O 0.196(2) 0.4314(12) 0.1936(10) 0.082(4) Uani 0.25 1 d P D 5

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0548(4) 0.0287(3) 0.0194(3) 0.0021(2) -0.0075(2) 0.0110(3)
N1 0.0565(19) 0.0345(14) 0.0230(13) 0.0038(11) -0.0053(12) 0.0109(13)
C2 0.052(2) 0.0458(19) 0.0199(14) 0.0077(13) -0.0015(14) 0.0120(16)
C3 0.053(2) 0.071(3) 0.0333(19) 0.0177(18) -0.0062(17) 0.011(2)
C4 0.062(3) 0.075(3) 0.039(2) 0.006(2) -0.0140(19) -0.008(2)
C5 0.076(3) 0.046(2) 0.047(2) -0.0017(18) -0.007(2) -0.005(2)
C6 0.074(3) 0.0360(18) 0.0355(19) 0.0036(15) -0.0065(18) 0.0070(18)
N7 0.061(2) 0.0366(15) 0.0233(13) 0.0078(11) 0.0028(12) 0.0147(14)
C8 0.069(3) 0.0413(19) 0.0258(16) 0.0111(14) 0.0090(16) 0.0220(18)
C9 0.093(3) 0.065(3) 0.047(2) 0.026(2) 0.029(2) 0.047(2)
C10 0.122(4) 0.062(3) 0.061(3) 0.017(2) 0.045(3) 0.050(3)
C11 0.106(4) 0.052(2) 0.040(2) 0.0023(18) 0.027(2) 0.024(2)
C12 0.081(3) 0.0416(19) 0.0244(16) 0.0019(14) 0.0044(17) 0.0120(19)
N13 0.0571(19) 0.0405(15) 0.0223(13) 0.0102(11) 0.0018(12) 0.0186(14)
C14 0.056(2) 0.0421(18) 0.0246(15) 0.0124(13) 0.0003(14) 0.0231(16)
N15 0.0502(18) 0.0409(15) 0.0222(13) 0.0091(11) -0.0010(12) 0.0153(13)
C16 0.056(2) 0.0393(18) 0.0222(15) 0.0061(13) -0.0035(14) 0.0156(16)
N17 0.070(2) 0.0377(16) 0.0234(13) 0.0076(11) 0.0019(13) 0.0129(15)
C18 0.075(3) 0.0351(18) 0.0270(17) 0.0073(14) 0.0012(16) 0.0193(17)
N19 0.075(2) 0.0361(15) 0.0254(14) 0.0093(11) 0.0036(14) 0.0244(15)
O20 0.116(3) 0.0349(13) 0.0274(12) 0.0058(10) 0.0106(14) 0.0167(14)
C21 0.092(3) 0.0285(17) 0.0249(17) 0.0021(13) 0.0016(18) 0.0086(18)
C22 0.108(4) 0.059(2) 0.033(2) 0.0117(18) 0.015(2) 0.040(3)
C23 0.119(4) 0.054(2) 0.032(2) 0.0132(17) 0.012(2) 0.040(3)
C24 0.098(4) 0.0318(19) 0.040(2) 0.0058(16) -0.002(2) 0.002(2)
C25 0.075(3) 0.049(2) 0.077(3) 0.023(2) -0.001(3) 0.000(2)
C26 0.084(4) 0.046(2) 0.068(3) 0.024(2) -0.009(3) 0.008(2)
O27 0.0628(17) 0.0374(13) 0.0224(11) 0.0035(9) 0.0042(11) 0.0016(11)
C28 0.050(2) 0.0379(18) 0.0248(15) 0.0046(13) 0.0042(14) 0.0083(15)
C29 0.050(2) 0.0419(19) 0.0286(16) 0.0079(14) 0.0023(15) 0.0140(16)
C30 0.047(2) 0.056(2) 0.0369(19) 0.0066(16) 0.0002(16) 0.0083(18)
C31 0.063(3) 0.040(2) 0.048(2) 0.0046(17) 0.0034(19) -0.0001(18)
C32 0.071(3) 0.043(2) 0.046(2) 0.0183(17) 0.0072(19) 0.0208(19)
C33 0.050(2) 0.051(2) 0.0287(17) 0.0093(15) -0.0020(15) 0.0139(17)
F34 0.0749(16) 0.0567(13) 0.0385(11) 0.0094(10) -0.0075(10) 0.0291(12)
F35 0.0543(15) 0.0743(16) 0.0597(15) 0.0027(12) -0.0176(12) 0.0048(12)
F36 0.092(2) 0.0426(13) 0.0828(19) 0.0067(12) 0.0027(15) -0.0060(13)
F37 0.115(2) 0.0544(15) 0.0777(18) 0.0274(13) 0.0034(16) 0.0364(15)
F38 0.0630(15) 0.0741(16) 0.0389(11) 0.0084(11) -0.0089(10) 0.0256(12)
Cl1 0.048(2) 0.0526(19) 0.0399(17) 0.0119(13) -0.0025(13) 0.0056(14)
O11 0.081(13) 0.098(14) 0.054(12) 0.025(10) 0.017(10) 0.029(11)
O12 0.106(9) 0.073(5) 0.171(13) 0.082(7) 0.038(8) 0.026(6)
O13 0.066(5) 0.125(7) 0.056(4) -0.018(4) -0.025(3) 0.035(5)
O14 0.071(5) 0.093(5) 0.039(3) -0.008(3) 0.008(3) -0.001(4)
Cl2 0.063(3) 0.061(2) 0.046(2) 0.0147(15) -0.0036(16) 0.0204(17)
O21 0.039(7) 0.039(6) 0.035(7) 0.021(5) -0.003(6) 0.013(6)
O22 0.089(7) 0.160(10) 0.059(5) 0.063(5) 0.027(5) 0.049(7)
O23 0.079(6) 0.154(10) 0.107(7) -0.025(7) 0.014(5) -0.007(6)
O24 0.137(9) 0.093(6) 0.204(11) 0.056(7) 0.078(8) 0.079(6)
O1 0.088(3) 0.160(4) 0.047(2) -0.013(2) 0.0006(18) 0.022(3)
O2 0.138(6) 0.092(5) 0.111(6) -0.007(4) -0.047(5) 0.053(5)
O3 0.083(6) 0.116(7) 0.225(10) 0.050(7) 0.026(6) 0.019(5)
O4 0.061(7) 0.058(7) 0.053(6) -0.008(5) 0.011(5) 0.021(6)
O5 0.126(13) 0.067(8) 0.058(8) 0.015(6) 0.006(8) 0.040(8)

_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
Cu1 N7 1.996(3) . ?
Cu1 N7 1.996(3) 2_575 ?
Cu1 N1 2.016(3) . ?
Cu1 N1 2.016(3) 2_575 ?
N1 C2 1.328(4) . ?
N1 C6 1.345(4) . ?
C2 C3 1.379(5) . ?
C2 N13 1.426(4) . ?
C3 C4 1.378(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N7 C8 1.329(4) . ?
N7 C12 1.348(4) . ?
C8 C9 1.372(5) . ?
C8 N13 1.424(4) . ?
C9 C10 1.383(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.365(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.376(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
N13 C14 1.384(4) . ?
C14 N19 1.324(5) . ?
C14 N15 1.341(4) . ?
N15 C16 1.315(4) . ?
C16 N17 1.323(4) . ?
C16 O27 1.361(4) . ?
N17 C18 1.327(4) . ?
C18 N19 1.333(5) . ?
C18 O20 1.338(4) . ?
O20 C21 1.416(5) . ?
C21 C22 1.356(6) . ?
C21 C26 1.361(7) . ?
C22 C23 1.388(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.369(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.352(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.392(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
O27 C28 1.384(4) . ?
C28 C33 1.372(5) . ?
C28 C29 1.376(5) . ?
C29 F34 1.334(4) . ?
C29 C30 1.374(5) . ?
C30 F35 1.335(4) . ?
C30 C31 1.368(6) . ?
C31 F36 1.340(4) . ?
C31 C32 1.369(6) . ?
C32 F37 1.335(4) . ?
C32 C33 1.372(5) . ?
C33 F38 1.334(4) . ?
Cl1 O13 1.4292 . ?
Cl1 O14 1.4295 . ?
Cl1 O12 1.4298 . ?
Cl1 O11 1.4308 . ?
Cl2 O24 1.4292 . ?
Cl2 O23 1.4294 . ?
Cl2 O22 1.4299 . ?
Cl2 O21 1.4307 . ?
O1 H1A 0.8400 . ?
O1 H1B 0.8400 . ?
O2 O4 1.551(14) . ?
O2 O5 1.647(18) . ?

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
N7 Cu1 N7 180.0(1) . 2_575 ?
N7 Cu1 N1 88.06(12) . . ?
N7 Cu1 N1 91.94(12) 2_575 . ?
N7 Cu1 N1 91.94(12) . 2_575 ?
N7 Cu1 N1 88.06(12) 2_575 2_575 ?
N1 Cu1 N1 180.0 . 2_575 ?
C2 N1 C6 118.0(3) . . ?
C2 N1 Cu1 118.9(2) . . ?
C6 N1 Cu1 122.9(2) . . ?
N1 C2 C3 122.8(3) . . ?
N1 C2 N13 116.0(3) . . ?
C3 C2 N13 121.1(3) . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
N1 C6 C5 122.8(4) . . ?
N1 C6 H6A 118.6 . . ?
C5 C6 H6A 118.6 . . ?
C8 N7 C12 117.8(3) . . ?
C8 N7 Cu1 120.1(2) . . ?
C12 N7 Cu1 122.1(3) . . ?
N7 C8 C9 123.2(3) . . ?
N7 C8 N13 115.2(3) . . ?
C9 C8 N13 121.6(3) . . ?
C8 C9 C10 118.4(4) . . ?
C8 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
N7 C12 C11 122.1(4) . . ?
N7 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C14 N13 C8 121.4(3) . . ?
C14 N13 C2 121.0(3) . . ?
C8 N13 C2 117.4(3) . . ?
N19 C14 N15 126.5(3) . . ?
N19 C14 N13 117.9(3) . . ?
N15 C14 N13 115.6(3) . . ?
C16 N15 C14 112.1(3) . . ?
N15 C16 N17 129.5(3) . . ?
N15 C16 O27 118.1(3) . . ?
N17 C16 O27 112.4(3) . . ?
C16 N17 C18 111.1(3) . . ?
N17 C18 N19 127.9(3) . . ?
N17 C18 O20 119.0(3) . . ?
N19 C18 O20 113.1(3) . . ?
C14 N19 C18 112.9(3) . . ?
C18 O20 C21 118.8(3) . . ?
C22 C21 C26 121.9(4) . . ?
C22 C21 O20 118.2(4) . . ?
C26 C21 O20 119.6(4) . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 H22A 120.7 . . ?
C23 C22 H22A 120.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C21 C26 C25 118.4(4) . . ?
C21 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
C16 O27 C28 118.4(3) . . ?
C33 C28 C29 117.9(3) . . ?
C33 C28 O27 124.0(3) . . ?
C29 C28 O27 117.9(3) . . ?
F34 C29 C30 119.8(3) . . ?
F34 C29 C28 119.0(3) . . ?
C30 C29 C28 121.2(3) . . ?
F35 C30 C31 119.2(4) . . ?
F35 C30 C29 120.6(3) . . ?
C31 C30 C29 120.2(4) . . ?
F36 C31 C30 120.2(4) . . ?
F36 C31 C32 120.7(4) . . ?
C30 C31 C32 119.2(4) . . ?
F37 C32 C31 119.2(4) . . ?
F37 C32 C33 120.4(4) . . ?
C31 C32 C33 120.4(3) . . ?
F38 C33 C32 119.6(3) . . ?
F38 C33 C28 119.2(3) . . ?
C32 C33 C28 121.1(3) . . ?
O13 Cl1 O14 109.5 . . ?
O13 Cl1 O12 109.5 . . ?
O14 Cl1 O12 109.5 . . ?
O13 Cl1 O11 109.4 . . ?
O14 Cl1 O11 109.4 . . ?
O12 Cl1 O11 109.4 . . ?
O24 Cl2 O23 109.6 . . ?
O24 Cl2 O22 109.5 . . ?
O23 Cl2 O22 109.5 . . ?
O24 Cl2 O21 109.5 . . ?
O23 Cl2 O21 109.4 . . ?
O22 Cl2 O21 109.4 . . ?
H1A O1 H1B 105.3 . . ?
O4 O2 O5 83.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.067

# Attachment 'dppftz_ChemCommun_B803817A_revised.cif'

#=============================================================================
data_rgc09
_database_code_depnum_ccdc_archive 'CCDC 679994'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H13 F5 N6 O2'
_chemical_formula_sum            'C50 H26 F10 N12 O4'
_chemical_formula_weight         1048.83

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   16.139(3)
_cell_length_b                   6.2526(13)
_cell_length_c                   44.715(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.20(3)
_cell_angle_gamma                90.00
_cell_volume                     4466.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    45860
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.10

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9741
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  KappaCCD
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45709
_diffrn_reflns_av_R_equivalents  0.1536
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7690
_reflns_number_gt                4215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0709P)^2^+26.3081P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7690
_refine_ls_number_parameters     685
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.2212
_refine_ls_R_factor_gt           0.1260
_refine_ls_wR_factor_ref         0.2807
_refine_ls_wR_factor_gt          0.2388
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.119
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N 0.2809(4) 1.5680(12) 0.00412(14) 0.0373(17) Uani 1 1 d . . .
C12 C 0.2969(4) 1.4083(13) 0.02422(15) 0.0242(17) Uani 1 1 d U . .
C13 C 0.2703(5) 1.2048(14) 0.01938(17) 0.034(2) Uani 1 1 d . . .
H13A H 0.2841 1.0967 0.0342 0.041 Uiso 1 1 calc R . .
C14 C 0.2218(5) 1.1603(15) -0.00811(19) 0.043(2) Uani 1 1 d . . .
H14A H 0.2011 1.0195 -0.0122 0.052 Uiso 1 1 calc R . .
C15 C 0.2040(5) 1.3119(17) -0.02883(19) 0.045(2) Uani 1 1 d . . .
H15A H 0.1709 1.2812 -0.0476 0.054 Uiso 1 1 calc R . .
C16 C 0.2349(5) 1.5158(16) -0.02238(17) 0.043(2) Uani 1 1 d . . .
H16A H 0.2231 1.6237 -0.0373 0.051 Uiso 1 1 calc R . .
N17 N 0.4808(4) 1.5252(11) 0.03733(14) 0.0363(17) Uani 1 1 d . . .
C18 C 0.4179(4) 1.6189(13) 0.04862(15) 0.0239(17) Uani 1 1 d . . .
C19 C 0.4129(4) 1.8268(13) 0.05547(18) 0.036(2) Uani 1 1 d . . .
H19A H 0.3676 1.8790 0.0648 0.043 Uiso 1 1 calc R . .
C110 C 0.4749(5) 1.9644(13) 0.0487(2) 0.044(2) Uani 1 1 d . . .
H11B H 0.4726 2.1138 0.0523 0.053 Uiso 1 1 calc R . .
C111 C 0.5412(5) 1.8719(15) 0.03616(17) 0.040(2) Uani 1 1 d . . .
H11C H 0.5856 1.9584 0.0312 0.047 Uiso 1 1 calc R . .
C112 C 0.5414(5) 1.6620(15) 0.03134(16) 0.038(2) Uani 1 1 d . . .
H11D H 0.5876 1.6036 0.0231 0.046 Uiso 1 1 calc R . .
N113 N 0.3488(3) 1.4699(10) 0.05181(12) 0.0251(15) Uani 1 1 d . . .
C114 C 0.3299(4) 1.4307(12) 0.07951(16) 0.0256(18) Uani 1 1 d . . .
N115 N 0.2607(3) 1.3116(10) 0.08169(12) 0.0267(15) Uani 1 1 d . . .
C116 C 0.2456(4) 1.2897(12) 0.10946(15) 0.0229(17) Uani 1 1 d . . .
N117 N 0.2888(4) 1.3622(11) 0.13498(13) 0.0317(16) Uani 1 1 d . . .
C118 C 0.3562(4) 1.4740(12) 0.12940(15) 0.0260(18) Uani 1 1 d . . .
N119 N 0.3812(3) 1.5107(10) 0.10306(12) 0.0244(15) Uani 1 1 d . . .
O120 O 0.4008(3) 1.5535(9) 0.15439(10) 0.0324(13) Uani 1 1 d . . .
C121 C 0.4641(5) 1.7056(14) 0.15035(16) 0.0315(19) Uani 1 1 d . . .
C122 C 0.5470(5) 1.6447(14) 0.15946(17) 0.039(2) Uani 1 1 d . . .
H12A H 0.5612 1.5048 0.1668 0.047 Uiso 1 1 calc R . .
C123 C 0.6076(5) 1.7981(18) 0.1573(2) 0.052(3) Uani 1 1 d . . .
H12B H 0.6645 1.7615 0.1638 0.063 Uiso 1 1 calc R . .
C124 C 0.5903(5) 1.9970(16) 0.14647(19) 0.046(2) Uani 1 1 d . . .
H12C H 0.6338 2.0968 0.1448 0.055 Uiso 1 1 calc R . .
C125 C 0.5057(6) 2.0518(15) 0.1377(2) 0.052(2) Uani 1 1 d . . .
H12D H 0.4913 2.1905 0.1300 0.063 Uiso 1 1 calc R . .
C126 C 0.4436(5) 1.9036(15) 0.1404(2) 0.048(2) Uani 1 1 d . . .
H12E H 0.3864 1.9421 0.1351 0.057 Uiso 1 1 calc R . .
O127 O 0.1758(3) 1.1819(8) 0.11419(10) 0.0307(13) Uani 1 1 d . . .
C128 C 0.1296(4) 1.0918(13) 0.08868(15) 0.0257(18) Uani 1 1 d . . .
C129 C 0.0564(5) 1.1897(13) 0.07527(17) 0.033(2) Uani 1 1 d . . .
C130 C 0.0082(4) 1.0922(14) 0.05096(16) 0.0304(19) Uani 1 1 d . . .
C131 C 0.0304(5) 0.9052(13) 0.04058(17) 0.0323(19) Uani 1 1 d . . .
C132 C 0.1024(5) 0.7997(14) 0.05330(18) 0.035(2) Uani 1 1 d . . .
C133 C 0.1509(4) 0.9023(13) 0.07754(16) 0.0300(19) Uani 1 1 d . . .
F134 F 0.0333(3) 1.3777(7) 0.08588(10) 0.0410(12) Uani 1 1 d . . .
F135 F -0.0639(2) 1.1912(8) 0.03844(10) 0.0472(13) Uani 1 1 d . . .
F136 F -0.0182(3) 0.8067(8) 0.01745(10) 0.0493(13) Uani 1 1 d . . .
F137 F 0.1253(3) 0.6133(8) 0.04298(10) 0.0487(13) Uani 1 1 d . . .
F138 F 0.2232(2) 0.8024(7) 0.09030(10) 0.0408(12) Uani 1 1 d . . .
N21 N -0.0288(4) 0.9636(15) 0.24659(15) 0.055(2) Uani 1 1 d . . .
C22 C -0.0473(4) 0.8199(16) 0.22487(16) 0.035(2) Uani 1 1 d . . .
C23 C -0.0266(5) 0.6130(16) 0.22636(18) 0.045(2) Uani 1 1 d . . .
H23A H -0.0416 0.5198 0.2097 0.053 Uiso 1 1 calc R . .
C24 C 0.0135(6) 0.887(2) 0.2720(2) 0.070(4) Uani 1 1 d . . .
H24A H 0.0282 0.9838 0.2883 0.084 Uiso 1 1 calc R . .
C25 C 0.0375(6) 0.676(3) 0.2764(3) 0.084(5) Uani 1 1 d . . .
H25A H 0.0670 0.6291 0.2952 0.101 Uiso 1 1 calc R . .
C26 C 0.0182(7) 0.539(2) 0.2536(3) 0.088(4) Uani 1 1 d . . .
H26A H 0.0346 0.3932 0.2557 0.105 Uiso 1 1 calc R . .
N27 N -0.1673(6) 1.2443(18) 0.1919(2) 0.085(3) Uani 1 1 d . . .
C28 C -0.1663(5) 1.0410(18) 0.20176(18) 0.047(3) Uani 1 1 d . . .
C29 C -0.2236(5) 0.9429(18) 0.21528(17) 0.051(3) Uani 1 1 d . . .
H29A H -0.2203 0.7962 0.2209 0.061 Uiso 1 1 calc R . .
C212 C -0.2335(8) 1.371(2) 0.1983(3) 0.082(4) Uani 1 1 d U . .
H21B H -0.2369 1.5179 0.1926 0.099 Uiso 1 1 calc R . .
C211 C -0.2922(7) 1.282(2) 0.2126(2) 0.081(4) Uani 1 1 d U . .
H21C H -0.3371 1.3683 0.2173 0.097 Uiso 1 1 calc R . .
C210 C -0.2903(7) 1.078(2) 0.2206(2) 0.076(3) Uani 1 1 d U . .
H21D H -0.3346 1.0215 0.2301 0.091 Uiso 1 1 calc R . .
N213 N -0.0944(3) 0.9078(11) 0.19759(13) 0.0320(16) Uani 1 1 d . . .
C214 C -0.0691(4) 0.8850(12) 0.17029(15) 0.0256(18) Uani 1 1 d . . .
N215 N 0.0035(3) 0.7829(10) 0.16906(13) 0.0268(15) Uani 1 1 d . . .
C216 C 0.0226(4) 0.7704(12) 0.14166(15) 0.0232(17) Uani 1 1 d . . .
N217 N -0.0181(3) 0.8423(10) 0.11583(13) 0.0275(15) Uani 1 1 d . . .
C218 C -0.0884(4) 0.9431(12) 0.12117(16) 0.0281(18) Uani 1 1 d . . .
N219 N -0.1187(3) 0.9664(10) 0.14641(12) 0.0261(15) Uani 1 1 d . . .
O220 O -0.1310(3) 1.0261(9) 0.09518(10) 0.0358(14) Uani 1 1 d . . .
C221 C -0.1951(5) 1.1758(14) 0.09808(17) 0.034(2) Uani 1 1 d . . .
C222 C -0.1758(5) 1.3728(15) 0.1098(2) 0.049(2) Uani 1 1 d . . .
H22A H -0.1194 1.4087 0.1173 0.059 Uiso 1 1 calc R . .
C223 C -0.2389(5) 1.5199(15) 0.11078(19) 0.048(2) Uani 1 1 d . . .
H22B H -0.2267 1.6547 0.1202 0.058 Uiso 1 1 calc R . .
C224 C -0.3206(5) 1.4716(14) 0.09802(18) 0.040(2) Uani 1 1 d . . .
H22C H -0.3637 1.5751 0.0979 0.048 Uiso 1 1 calc R . .
C225 C -0.3382(5) 1.2737(14) 0.08570(18) 0.037(2) Uani 1 1 d . . .
H22D H -0.3940 1.2400 0.0772 0.044 Uiso 1 1 calc R . .
C226 C -0.2753(5) 1.1202(14) 0.08536(17) 0.037(2) Uani 1 1 d . . .
H22E H -0.2873 0.9829 0.0767 0.044 Uiso 1 1 calc R . .
O227 O 0.0958(3) 0.6698(9) 0.13797(10) 0.0344(14) Uani 1 1 d . . .
C228 C 0.1408(4) 0.5839(13) 0.16408(15) 0.0282(19) Uani 1 1 d . . .
C229 C 0.1184(5) 0.3894(14) 0.17539(17) 0.035(2) Uani 1 1 d . . .
C230 C 0.1629(5) 0.2959(14) 0.19990(18) 0.037(2) Uani 1 1 d . . .
C231 C 0.2348(5) 0.4003(14) 0.21340(17) 0.036(2) Uani 1 1 d . . .
C232 C 0.2584(4) 0.5879(15) 0.20308(17) 0.036(2) Uani 1 1 d . . .
C233 C 0.2107(5) 0.6839(12) 0.17787(17) 0.0293(19) Uani 1 1 d . . .
F234 F 0.0476(2) 0.2895(7) 0.16200(10) 0.0412(12) Uani 1 1 d . . .
F235 F 0.1396(3) 0.1124(8) 0.21078(11) 0.0518(13) Uani 1 1 d . . .
F236 F 0.2803(3) 0.3101(9) 0.23782(10) 0.0601(15) Uani 1 1 d . . .
F237 F 0.3261(3) 0.6950(9) 0.21623(10) 0.0545(14) Uani 1 1 d . . .
F238 F 0.2347(3) 0.8697(8) 0.16757(10) 0.0436(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N11 0.020(4) 0.057(5) 0.035(4) -0.002(4) 0.005(3) 0.004(4)
C12 0.006(3) 0.039(5) 0.027(4) 0.001(4) 0.005(3) -0.001(4)
C13 0.033(5) 0.035(5) 0.035(5) -0.003(4) 0.009(4) -0.001(4)
C14 0.035(5) 0.048(6) 0.051(6) -0.015(5) 0.017(4) -0.015(5)
C15 0.017(4) 0.075(8) 0.041(5) -0.006(5) 0.002(4) -0.020(5)
C16 0.027(5) 0.068(7) 0.034(5) 0.011(5) 0.005(4) 0.006(5)
N17 0.018(4) 0.052(5) 0.041(4) -0.008(3) 0.011(3) -0.004(3)
C18 0.011(4) 0.032(5) 0.028(4) 0.008(4) -0.001(3) -0.006(4)
C19 0.012(4) 0.027(5) 0.070(6) -0.003(4) 0.013(4) 0.000(4)
C110 0.029(5) 0.018(5) 0.086(7) 0.008(5) 0.007(4) 0.001(4)
C111 0.020(5) 0.053(7) 0.044(5) 0.004(4) -0.002(4) -0.025(5)
C112 0.020(4) 0.058(7) 0.039(5) -0.008(4) 0.012(3) -0.015(5)
N113 0.011(3) 0.035(4) 0.029(3) 0.007(3) 0.002(2) -0.008(3)
C114 0.015(4) 0.027(5) 0.036(4) 0.000(4) 0.007(3) 0.003(4)
N115 0.012(3) 0.044(4) 0.025(3) 0.002(3) 0.004(2) -0.006(3)
C116 0.012(4) 0.023(4) 0.032(4) 0.008(3) 0.000(3) -0.003(3)
N117 0.023(4) 0.040(4) 0.033(4) 0.003(3) 0.008(3) -0.003(3)
C118 0.016(4) 0.031(5) 0.029(4) 0.002(4) -0.003(3) 0.010(4)
N119 0.007(3) 0.039(4) 0.027(3) -0.005(3) 0.001(2) 0.002(3)
O120 0.016(3) 0.044(4) 0.036(3) -0.002(3) 0.001(2) -0.004(3)
C121 0.021(4) 0.036(5) 0.037(4) -0.009(4) 0.004(3) 0.002(4)
C122 0.021(5) 0.040(6) 0.053(5) 0.007(4) -0.005(4) -0.001(4)
C123 0.016(5) 0.071(8) 0.068(6) -0.007(6) -0.001(4) -0.003(5)
C124 0.025(5) 0.050(7) 0.060(6) -0.007(5) 0.000(4) -0.016(5)
C125 0.046(6) 0.036(6) 0.071(6) -0.002(5) -0.006(5) 0.004(5)
C126 0.019(5) 0.043(6) 0.077(6) -0.016(5) -0.003(4) 0.000(5)
O127 0.019(3) 0.040(3) 0.035(3) 0.000(3) 0.011(2) -0.006(3)
C128 0.008(4) 0.037(5) 0.034(4) -0.001(4) 0.008(3) 0.000(4)
C129 0.020(4) 0.038(5) 0.042(5) 0.004(4) 0.010(4) 0.012(4)
C130 0.014(4) 0.044(6) 0.033(4) 0.015(4) 0.003(3) 0.000(4)
C131 0.023(5) 0.034(5) 0.042(5) -0.009(4) 0.011(4) 0.006(4)
C132 0.025(5) 0.033(5) 0.052(5) -0.006(4) 0.021(4) -0.003(4)
C133 0.008(4) 0.042(5) 0.042(4) 0.006(4) 0.011(3) 0.009(4)
F134 0.029(3) 0.039(3) 0.056(3) -0.002(2) 0.011(2) 0.008(2)
F135 0.019(2) 0.066(4) 0.056(3) 0.009(3) 0.001(2) 0.016(2)
F136 0.030(3) 0.073(4) 0.044(3) -0.009(3) 0.001(2) -0.008(3)
F137 0.028(3) 0.053(4) 0.066(3) -0.007(3) 0.012(2) 0.003(3)
F138 0.013(2) 0.045(3) 0.063(3) 0.005(2) 0.004(2) 0.019(2)
N21 0.022(4) 0.108(7) 0.035(4) -0.006(5) 0.003(3) -0.003(4)
C22 0.011(4) 0.071(7) 0.021(4) -0.004(4) -0.001(3) 0.007(4)
C23 0.034(5) 0.065(7) 0.040(5) 0.009(5) 0.021(4) 0.025(5)
C24 0.038(6) 0.134(12) 0.039(6) -0.018(7) 0.012(5) -0.021(7)
C25 0.025(6) 0.174(16) 0.055(7) 0.051(9) 0.009(5) 0.024(8)
C26 0.066(8) 0.117(12) 0.091(9) 0.049(9) 0.043(7) 0.045(8)
N27 0.071(6) 0.090(8) 0.090(7) -0.030(6) -0.001(5) 0.047(6)
C28 0.027(5) 0.079(8) 0.032(5) -0.016(5) -0.008(4) 0.016(5)
C29 0.022(5) 0.103(8) 0.032(4) 0.003(5) 0.018(4) 0.012(5)
C212 0.086(7) 0.069(7) 0.083(7) -0.019(6) -0.018(6) 0.030(6)
C211 0.050(6) 0.123(9) 0.065(6) -0.027(6) -0.011(5) 0.037(7)
C210 0.050(6) 0.134(9) 0.046(5) -0.007(6) 0.017(4) 0.002(6)
N213 0.012(3) 0.055(5) 0.030(3) 0.003(3) 0.007(3) 0.007(3)
C214 0.019(4) 0.033(5) 0.027(4) 0.001(3) 0.009(3) -0.007(4)
N215 0.007(3) 0.037(4) 0.037(4) -0.005(3) 0.006(3) 0.007(3)
C216 0.016(4) 0.028(5) 0.024(4) -0.007(3) 0.001(3) -0.006(4)
N217 0.013(3) 0.038(4) 0.034(4) 0.007(3) 0.009(3) 0.000(3)
C218 0.020(4) 0.030(5) 0.033(4) 0.004(4) -0.002(3) -0.001(4)
N219 0.011(3) 0.038(4) 0.030(3) 0.001(3) 0.005(3) -0.006(3)
O220 0.020(3) 0.054(4) 0.033(3) 0.002(3) 0.004(2) 0.009(3)
C221 0.025(5) 0.043(6) 0.037(4) 0.001(4) 0.013(3) -0.008(4)
C222 0.020(5) 0.037(6) 0.085(7) -0.001(5) -0.010(4) -0.006(5)
C223 0.045(6) 0.043(6) 0.053(5) 0.002(5) -0.008(4) -0.011(5)
C224 0.025(5) 0.040(6) 0.053(5) 0.013(4) 0.001(4) 0.006(4)
C225 0.013(4) 0.038(6) 0.060(6) -0.003(4) 0.003(4) 0.000(4)
C226 0.022(4) 0.044(6) 0.043(5) -0.008(4) 0.000(3) -0.021(4)
O227 0.014(3) 0.056(4) 0.035(3) 0.001(3) 0.011(2) 0.012(3)
C228 0.021(4) 0.039(5) 0.027(4) -0.013(4) 0.012(3) 0.007(4)
C229 0.017(4) 0.045(6) 0.044(5) -0.010(4) 0.009(4) -0.005(4)
C230 0.027(5) 0.044(6) 0.041(5) 0.006(4) 0.009(4) 0.004(4)
C231 0.025(5) 0.046(6) 0.038(5) 0.003(4) 0.008(4) 0.002(5)
C232 0.016(4) 0.053(6) 0.038(5) -0.004(4) 0.002(3) -0.008(4)
C233 0.022(4) 0.020(5) 0.050(5) -0.003(4) 0.019(4) -0.005(4)
F234 0.022(2) 0.047(3) 0.053(3) -0.004(2) 0.003(2) -0.007(2)
F235 0.041(3) 0.042(3) 0.073(3) 0.015(3) 0.010(2) -0.010(3)
F236 0.036(3) 0.092(4) 0.051(3) 0.020(3) 0.001(2) 0.014(3)
F237 0.027(3) 0.078(4) 0.057(3) -0.007(3) 0.001(2) -0.022(3)
F238 0.027(3) 0.039(3) 0.064(3) 0.004(2) 0.008(2) -0.007(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
N11 C12 1.344(9) . ?
N11 C16 1.345(10) . ?
C12 C13 1.351(11) . ?
C12 N113 1.442(9) . ?
C13 C14 1.388(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.328(12) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(12) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
N17 C18 1.333(9) . ?
N17 C112 1.354(10) . ?
C18 C19 1.341(10) . ?
C18 N113 1.474(9) . ?
C19 C110 1.386(11) . ?
C19 H19A 0.9500 . ?
C110 C111 1.401(11) . ?
C110 H11B 0.9500 . ?
C111 C112 1.330(12) . ?
C111 H11C 0.9500 . ?
C112 H11D 0.9500 . ?
N113 C114 1.340(8) . ?
C114 N119 1.341(9) . ?
C114 N115 1.356(9) . ?
N115 C116 1.306(8) . ?
C116 N117 1.329(9) . ?
C116 O127 1.355(8) . ?
N117 C118 1.346(9) . ?
C118 N119 1.318(8) . ?
C118 O120 1.336(8) . ?
O120 C121 1.425(9) . ?
C121 C126 1.342(12) . ?
C121 C122 1.396(10) . ?
C122 C123 1.383(12) . ?
C122 H12A 0.9500 . ?
C123 C124 1.349(13) . ?
C123 H12B 0.9500 . ?
C124 C125 1.407(12) . ?
C124 H12C 0.9500 . ?
C125 C126 1.382(12) . ?
C125 H12D 0.9500 . ?
C126 H12E 0.9500 . ?
O127 C128 1.390(8) . ?
C128 C133 1.349(10) . ?
C128 C129 1.388(10) . ?
C129 F134 1.340(9) . ?
C129 C130 1.385(11) . ?
C130 C131 1.326(11) . ?
C130 F135 1.365(8) . ?
C131 F136 1.354(8) . ?
C131 C132 1.386(11) . ?
C132 F137 1.326(9) . ?
C132 C133 1.399(11) . ?
C133 F138 1.373(8) . ?
N21 C22 1.326(10) . ?
N21 C24 1.329(13) . ?
C22 C23 1.335(12) . ?
C22 N213 1.450(9) . ?
C23 C26 1.403(14) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(17) . ?
C24 H24A 0.9500 . ?
C25 C26 1.332(17) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
N27 C28 1.345(13) . ?
N27 C212 1.393(13) . ?
C28 C29 1.325(12) . ?
C28 N213 1.462(10) . ?
C29 C210 1.415(14) . ?
C29 H29A 0.9500 . ?
C212 C211 1.340(16) . ?
C212 H21B 0.9500 . ?
C211 C210 1.321(16) . ?
C211 H21C 0.9500 . ?
C210 H21D 0.9500 . ?
N213 C214 1.349(8) . ?
C214 N219 1.340(9) . ?
C214 N215 1.343(9) . ?
N215 C216 1.307(8) . ?
C216 N217 1.324(8) . ?
C216 O227 1.368(8) . ?
N217 C218 1.349(9) . ?
C218 N219 1.300(9) . ?
C218 O220 1.366(8) . ?
O220 C221 1.415(9) . ?
C221 C222 1.358(11) . ?
C221 C226 1.382(10) . ?
C222 C223 1.378(12) . ?
C222 H22A 0.9500 . ?
C223 C224 1.393(11) . ?
C223 H22B 0.9500 . ?
C224 C225 1.367(11) . ?
C224 H22C 0.9500 . ?
C225 C226 1.398(11) . ?
C225 H22D 0.9500 . ?
C226 H22E 0.9500 . ?
O227 C228 1.392(8) . ?
C228 C233 1.359(10) . ?
C228 C229 1.384(11) . ?
C229 C230 1.354(11) . ?
C229 F234 1.364(8) . ?
C230 F235 1.321(9) . ?
C230 C231 1.391(11) . ?
C231 C232 1.337(11) . ?
C231 F236 1.350(9) . ?
C232 F237 1.343(9) . ?
C232 C233 1.406(11) . ?
C233 F238 1.328(8) . ?

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
C12 N11 C16 116.0(7) . . ?
N11 C12 C13 124.5(7) . . ?
N11 C12 N113 114.0(7) . . ?
C13 C12 N113 121.5(7) . . ?
C12 C13 C14 117.2(8) . . ?
C12 C13 H13A 121.4 . . ?
C14 C13 H13A 121.4 . . ?
C15 C14 C13 120.9(9) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 118.5(8) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
N11 C16 C15 123.0(8) . . ?
N11 C16 H16A 118.5 . . ?
C15 C16 H16A 118.5 . . ?
C18 N17 C112 114.1(7) . . ?
N17 C18 C19 125.9(7) . . ?
N17 C18 N113 112.7(7) . . ?
C19 C18 N113 121.3(7) . . ?
C18 C19 C110 118.9(7) . . ?
C18 C19 H19A 120.6 . . ?
C110 C19 H19A 120.6 . . ?
C19 C110 C111 116.6(8) . . ?
C19 C110 H11B 121.7 . . ?
C111 C110 H11B 121.7 . . ?
C112 C111 C110 119.5(8) . . ?
C112 C111 H11C 120.3 . . ?
C110 C111 H11C 120.3 . . ?
C111 C112 N17 124.9(8) . . ?
C111 C112 H11D 117.6 . . ?
N17 C112 H11D 117.6 . . ?
C114 N113 C12 124.1(6) . . ?
C114 N113 C18 118.7(6) . . ?
C12 N113 C18 116.2(5) . . ?
N113 C114 N119 117.4(6) . . ?
N113 C114 N115 117.8(6) . . ?
N119 C114 N115 124.8(6) . . ?
C116 N115 C114 113.1(6) . . ?
N115 C116 N117 129.4(6) . . ?
N115 C116 O127 118.2(6) . . ?
N117 C116 O127 112.5(6) . . ?
C116 N117 C118 110.9(6) . . ?
N119 C118 O120 119.1(7) . . ?
N119 C118 N117 127.9(6) . . ?
O120 C118 N117 113.0(6) . . ?
C118 N119 C114 113.8(6) . . ?
C118 O120 C121 116.9(6) . . ?
C126 C121 C122 122.0(8) . . ?
C126 C121 O120 120.7(7) . . ?
C122 C121 O120 117.1(7) . . ?
C123 C122 C121 116.7(8) . . ?
C123 C122 H12A 121.7 . . ?
C121 C122 H12A 121.7 . . ?
C124 C123 C122 123.5(8) . . ?
C124 C123 H12B 118.3 . . ?
C122 C123 H12B 118.3 . . ?
C123 C124 C125 117.9(9) . . ?
C123 C124 H12C 121.1 . . ?
C125 C124 H12C 121.1 . . ?
C126 C125 C124 120.0(9) . . ?
C126 C125 H12D 120.0 . . ?
C124 C125 H12D 120.0 . . ?
C121 C126 C125 120.0(8) . . ?
C121 C126 H12E 120.0 . . ?
C125 C126 H12E 120.0 . . ?
C116 O127 C128 115.8(5) . . ?
C133 C128 C129 118.3(7) . . ?
C133 C128 O127 121.5(7) . . ?
C129 C128 O127 120.0(7) . . ?
F134 C129 C130 120.7(7) . . ?
F134 C129 C128 119.8(7) . . ?
C130 C129 C128 119.5(7) . . ?
C131 C130 F135 120.9(7) . . ?
C131 C130 C129 120.9(7) . . ?
F135 C130 C129 118.2(7) . . ?
C130 C131 F136 120.8(7) . . ?
C130 C131 C132 121.9(8) . . ?
F136 C131 C132 117.2(7) . . ?
F137 C132 C131 122.4(7) . . ?
F137 C132 C133 121.3(7) . . ?
C131 C132 C133 116.4(7) . . ?
C128 C133 F138 119.5(7) . . ?
C128 C133 C132 123.0(7) . . ?
F138 C133 C132 117.5(7) . . ?
C22 N21 C24 114.6(10) . . ?
N21 C22 C23 126.3(8) . . ?
N21 C22 N213 113.3(8) . . ?
C23 C22 N213 120.4(8) . . ?
C22 C23 C26 117.2(10) . . ?
C22 C23 H23A 121.4 . . ?
C26 C23 H23A 121.4 . . ?
N21 C24 C25 124.4(11) . . ?
N21 C24 H24A 117.8 . . ?
C25 C24 H24A 117.8 . . ?
C26 C25 C24 118.3(10) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
C25 C26 C23 119.2(12) . . ?
C25 C26 H26A 120.4 . . ?
C23 C26 H26A 120.4 . . ?
C28 N27 C212 116.4(11) . . ?
C29 C28 N27 127.6(9) . . ?
C29 C28 N213 114.4(10) . . ?
N27 C28 N213 118.0(9) . . ?
C28 C29 C210 113.4(11) . . ?
C28 C29 H29A 123.3 . . ?
C210 C29 H29A 123.3 . . ?
C211 C212 N27 118.4(12) . . ?
C211 C212 H21B 120.8 . . ?
N27 C212 H21B 120.8 . . ?
C210 C211 C212 122.7(12) . . ?
C210 C211 H21C 118.6 . . ?
C212 C211 H21C 118.6 . . ?
C211 C210 C29 121.3(11) . . ?
C211 C210 H21D 119.3 . . ?
C29 C210 H21D 119.3 . . ?
C214 N213 C22 122.1(6) . . ?
C214 N213 C28 121.6(6) . . ?
C22 N213 C28 116.0(6) . . ?
N219 C214 N215 125.0(6) . . ?
N219 C214 N213 117.2(6) . . ?
N215 C214 N213 117.8(6) . . ?
C216 N215 C214 113.0(6) . . ?
N215 C216 N217 130.0(7) . . ?
N215 C216 O227 117.6(6) . . ?
N217 C216 O227 112.4(6) . . ?
C216 N217 C218 109.3(6) . . ?
N219 C218 N217 129.5(7) . . ?
N219 C218 O220 119.4(6) . . ?
N217 C218 O220 111.2(6) . . ?
C218 N219 C214 113.2(6) . . ?
C218 O220 C221 117.3(6) . . ?
C222 C221 C226 122.5(8) . . ?
C222 C221 O220 120.3(7) . . ?
C226 C221 O220 116.7(7) . . ?
C221 C222 C223 119.1(8) . . ?
C221 C222 H22A 120.4 . . ?
C223 C222 H22A 120.4 . . ?
C222 C223 C224 120.3(9) . . ?
C222 C223 H22B 119.9 . . ?
C224 C223 H22B 119.9 . . ?
C225 C224 C223 119.4(8) . . ?
C225 C224 H22C 120.3 . . ?
C223 C224 H22C 120.3 . . ?
C224 C225 C226 121.1(7) . . ?
C224 C225 H22D 119.5 . . ?
C226 C225 H22D 119.5 . . ?
C221 C226 C225 117.5(8) . . ?
C221 C226 H22E 121.3 . . ?
C225 C226 H22E 121.3 . . ?
C216 O227 C228 115.6(5) . . ?
C233 C228 C229 118.8(7) . . ?
C233 C228 O227 120.2(7) . . ?
C229 C228 O227 120.9(7) . . ?
C230 C229 F234 118.1(8) . . ?
C230 C229 C228 122.6(8) . . ?
F234 C229 C228 119.2(7) . . ?
F235 C230 C229 121.8(8) . . ?
F235 C230 C231 120.7(7) . . ?
C229 C230 C231 117.5(8) . . ?
C232 C231 F236 119.8(7) . . ?
C232 C231 C230 121.6(8) . . ?
F236 C231 C230 118.6(8) . . ?
C231 C232 F237 122.7(7) . . ?
C231 C232 C233 120.0(7) . . ?
F237 C232 C233 117.2(8) . . ?
F238 C233 C228 120.7(7) . . ?
F238 C233 C232 119.8(7) . . ?
C228 C233 C232 119.5(7) . . ?

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
C16 N11 C12 C13 0.0(10) . . . . ?
C16 N11 C12 N113 177.9(6) . . . . ?
N11 C12 C13 C14 -1.2(11) . . . . ?
N113 C12 C13 C14 -178.9(6) . . . . ?
C12 C13 C14 C15 1.2(12) . . . . ?
C13 C14 C15 C16 -0.1(12) . . . . ?
C12 N11 C16 C15 1.2(11) . . . . ?
C14 C15 C16 N11 -1.2(12) . . . . ?
C112 N17 C18 C19 -3.4(11) . . . . ?
C112 N17 C18 N113 173.8(6) . . . . ?
N17 C18 C19 C110 4.6(13) . . . . ?
N113 C18 C19 C110 -172.4(7) . . . . ?
C18 C19 C110 C111 -2.8(12) . . . . ?
C19 C110 C111 C112 0.3(12) . . . . ?
C110 C111 C112 N17 0.8(13) . . . . ?
C18 N17 C112 C111 0.6(11) . . . . ?
N11 C12 N113 C114 129.2(7) . . . . ?
C13 C12 N113 C114 -52.9(10) . . . . ?
N11 C12 N113 C18 -39.0(8) . . . . ?
C13 C12 N113 C18 138.9(7) . . . . ?
N17 C18 N113 C114 117.3(7) . . . . ?
C19 C18 N113 C114 -65.3(9) . . . . ?
N17 C18 N113 C12 -73.8(8) . . . . ?
C19 C18 N113 C12 103.5(8) . . . . ?
C12 N113 C114 N119 -175.4(7) . . . . ?
C18 N113 C114 N119 -7.5(10) . . . . ?
C12 N113 C114 N115 5.2(11) . . . . ?
C18 N113 C114 N115 173.1(6) . . . . ?
N113 C114 N115 C116 -177.4(6) . . . . ?
N119 C114 N115 C116 3.3(11) . . . . ?
C114 N115 C116 N117 -1.7(11) . . . . ?
C114 N115 C116 O127 177.0(6) . . . . ?
N115 C116 N117 C118 0.7(11) . . . . ?
O127 C116 N117 C118 -178.1(6) . . . . ?
C116 N117 C118 N119 -1.1(11) . . . . ?
C116 N117 C118 O120 178.9(6) . . . . ?
O120 C118 N119 C114 -177.5(6) . . . . ?
N117 C118 N119 C114 2.6(11) . . . . ?
N113 C114 N119 C118 177.0(6) . . . . ?
N115 C114 N119 C118 -3.7(11) . . . . ?
N119 C118 O120 C121 11.1(10) . . . . ?
N117 C118 O120 C121 -168.9(6) . . . . ?
C118 O120 C121 C126 71.4(9) . . . . ?
C118 O120 C121 C122 -113.5(8) . . . . ?
C126 C121 C122 C123 -0.9(12) . . . . ?
O120 C121 C122 C123 -175.9(7) . . . . ?
C121 C122 C123 C124 -1.4(13) . . . . ?
C122 C123 C124 C125 1.8(14) . . . . ?
C123 C124 C125 C126 -0.1(13) . . . . ?
C122 C121 C126 C125 2.6(13) . . . . ?
O120 C121 C126 C125 177.4(7) . . . . ?
C124 C125 C126 C121 -2.1(14) . . . . ?
N115 C116 O127 C128 4.2(10) . . . . ?
N117 C116 O127 C128 -176.9(6) . . . . ?
C116 O127 C128 C133 81.7(8) . . . . ?
C116 O127 C128 C129 -102.6(8) . . . . ?
C133 C128 C129 F134 179.8(6) . . . . ?
O127 C128 C129 F134 4.0(10) . . . . ?
C133 C128 C129 C130 -0.4(11) . . . . ?
O127 C128 C129 C130 -176.2(6) . . . . ?
F134 C129 C130 C131 -179.3(7) . . . . ?
C128 C129 C130 C131 0.9(11) . . . . ?
F134 C129 C130 F135 -0.9(10) . . . . ?
C128 C129 C130 F135 179.3(6) . . . . ?
F135 C130 C131 F136 -0.6(11) . . . . ?
C129 C130 C131 F136 177.8(7) . . . . ?
F135 C130 C131 C132 -178.7(7) . . . . ?
C129 C130 C131 C132 -0.3(12) . . . . ?
C130 C131 C132 F137 -179.6(7) . . . . ?
F136 C131 C132 F137 2.1(11) . . . . ?
C130 C131 C132 C133 -0.6(11) . . . . ?
F136 C131 C132 C133 -178.9(6) . . . . ?
C129 C128 C133 F138 179.7(6) . . . . ?
O127 C128 C133 F138 -4.6(10) . . . . ?
C129 C128 C133 C132 -0.6(11) . . . . ?
O127 C128 C133 C132 175.1(7) . . . . ?
F137 C132 C133 C128 -179.9(6) . . . . ?
C131 C132 C133 C128 1.1(11) . . . . ?
F137 C132 C133 F138 -0.2(10) . . . . ?
C131 C132 C133 F138 -179.2(6) . . . . ?
C24 N21 C22 C23 -1.0(12) . . . . ?
C24 N21 C22 N213 179.2(7) . . . . ?
N21 C22 C23 C26 0.8(13) . . . . ?
N213 C22 C23 C26 -179.4(7) . . . . ?
C22 N21 C24 C25 0.0(13) . . . . ?
N21 C24 C25 C26 0.9(16) . . . . ?
C24 C25 C26 C23 -1.0(16) . . . . ?
C22 C23 C26 C25 0.3(14) . . . . ?
C212 N27 C28 C29 4.5(15) . . . . ?
C212 N27 C28 N213 -175.2(7) . . . . ?
N27 C28 C29 C210 -3.1(14) . . . . ?
N213 C28 C29 C210 176.7(7) . . . . ?
C28 N27 C212 C211 -2.3(15) . . . . ?
N27 C212 C211 C210 -0.8(18) . . . . ?
C212 C211 C210 C29 2.2(18) . . . . ?
C28 C29 C210 C211 -0.4(14) . . . . ?
N21 C22 N213 C214 126.1(8) . . . . ?
C23 C22 N213 C214 -53.7(11) . . . . ?
N21 C22 N213 C28 -47.9(10) . . . . ?
C23 C22 N213 C28 132.3(8) . . . . ?
C29 C28 N213 C214 127.2(8) . . . . ?
N27 C28 N213 C214 -53.0(11) . . . . ?
C29 C28 N213 C22 -58.8(10) . . . . ?
N27 C28 N213 C22 121.0(9) . . . . ?
C22 N213 C214 N219 177.8(7) . . . . ?
C28 N213 C214 N219 -8.5(11) . . . . ?
C22 N213 C214 N215 -2.1(11) . . . . ?
C28 N213 C214 N215 171.6(7) . . . . ?
N219 C214 N215 C216 0.5(11) . . . . ?
N213 C214 N215 C216 -179.6(7) . . . . ?
C214 N215 C216 N217 0.2(11) . . . . ?
C214 N215 C216 O227 179.7(6) . . . . ?
N215 C216 N217 C218 0.9(11) . . . . ?
O227 C216 N217 C218 -178.7(6) . . . . ?
C216 N217 C218 N219 -2.9(11) . . . . ?
C216 N217 C218 O220 178.0(6) . . . . ?
N217 C218 N219 C214 3.5(12) . . . . ?
O220 C218 N219 C214 -177.5(6) . . . . ?
N215 C214 N219 C218 -2.0(11) . . . . ?
N213 C214 N219 C218 178.1(7) . . . . ?
N219 C218 O220 C221 14.6(10) . . . . ?
N217 C218 O220 C221 -166.1(6) . . . . ?
C218 O220 C221 C222 68.8(10) . . . . ?
C218 O220 C221 C226 -118.3(7) . . . . ?
C226 C221 C222 C223 3.8(13) . . . . ?
O220 C221 C222 C223 176.2(7) . . . . ?
C221 C222 C223 C224 -4.2(13) . . . . ?
C222 C223 C224 C225 2.7(13) . . . . ?
C223 C224 C225 C226 -0.8(12) . . . . ?
C222 C221 C226 C225 -1.9(12) . . . . ?
O220 C221 C226 C225 -174.5(7) . . . . ?
C224 C225 C226 C221 0.3(12) . . . . ?
N215 C216 O227 C228 2.3(10) . . . . ?
N217 C216 O227 C228 -178.0(6) . . . . ?
C216 O227 C228 C233 -104.2(7) . . . . ?
C216 O227 C228 C229 79.8(8) . . . . ?
C233 C228 C229 C230 0.8(11) . . . . ?
O227 C228 C229 C230 176.8(7) . . . . ?
C233 C228 C229 F234 178.9(6) . . . . ?
O227 C228 C229 F234 -5.0(10) . . . . ?
F234 C229 C230 F235 0.3(11) . . . . ?
C228 C229 C230 F235 178.5(7) . . . . ?
F234 C229 C230 C231 -179.7(6) . . . . ?
C228 C229 C230 C231 -1.5(12) . . . . ?
F235 C230 C231 C232 -178.7(7) . . . . ?
C229 C230 C231 C232 1.3(12) . . . . ?
F235 C230 C231 F236 0.1(11) . . . . ?
C229 C230 C231 F236 -179.9(7) . . . . ?
F236 C231 C232 F237 -0.8(12) . . . . ?
C230 C231 C232 F237 178.0(7) . . . . ?
F236 C231 C232 C233 -179.2(7) . . . . ?
C230 C231 C232 C233 -0.4(12) . . . . ?
C229 C228 C233 F238 179.4(6) . . . . ?
O227 C228 C233 F238 3.3(10) . . . . ?
C229 C228 C233 C232 0.2(10) . . . . ?
O227 C228 C233 C232 -175.9(6) . . . . ?
C231 C232 C233 F238 -179.6(7) . . . . ?
F237 C232 C233 F238 1.9(10) . . . . ?
C231 C232 C233 C228 -0.3(11) . . . . ?
F237 C232 C233 C228 -178.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.091