# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'John M. Kelly'
_publ_contact_author_email       JMKELLY@TCD.IE

_publ_section_title              
;
Substituted Dipyridophenazine Complexes of Cr(III): Synthesis, Enantiomeric
Resolution and Binding Interactions with Calf Thymus DNA
;
loop_
_publ_author_name
'J Kelly'
'Nicholas Fletcher'
'Thomas McCabe'
'Susan Quinn'
'Jayden A. Smith'
'Suni Vasudevan'
;
M.Wojdyla
;

# Attachment 'shelxlsvm231.cif'

data_shelxl2
_database_code_depnum_ccdc_archive 'CCDC 681035'
#TrackingRef 'shelxlsvm231.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H26 Cr F9 N8 O9 S3'
_chemical_formula_weight         1141.92

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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                   10.331(3)
_cell_length_b                   13.214(3)
_cell_length_c                   19.073(5)
_cell_angle_alpha                72.494(18)
_cell_angle_beta                 74.473(19)
_cell_angle_gamma                68.319(15)
_cell_volume                     2271.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    124(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1154
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      124(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35508
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7991
_reflns_number_gt                6722
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Crystalclear
_computing_cell_refinement       Crystalclear
_computing_data_reduction        Crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Crystalstructure and Shelxtl'
_computing_publication_material  Shelxtl

_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^)+(0.0291P)^2^+5.4258P] 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         7991
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.002
_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
Cr1 Cr 0.75041(8) 0.19389(6) 0.20091(4) 0.0219(2) Uani 1 1 d . . .
S2 S 0.97945(15) 0.71379(11) 0.30065(8) 0.0295(3) Uani 1 1 d . . .
S3 S 0.18432(15) 0.12528(11) 0.33816(8) 0.0306(3) Uani 1 1 d . . .
S4 S 0.58502(15) 0.67595(11) 0.01477(8) 0.0332(3) Uani 1 1 d . . .
F1 F 0.8696(5) 0.6751(4) 0.4425(2) 0.0798(14) Uani 1 1 d . . .
F2 F 0.8117(6) 0.5993(5) 0.3775(2) 0.1043(19) Uani 1 1 d . . .
F3 F 1.0215(5) 0.5329(3) 0.4056(2) 0.0833(15) Uani 1 1 d . . .
F4 F 0.7537(5) 0.7126(4) 0.0773(2) 0.0726(13) Uani 1 1 d . . .
F5 F 0.7862(4) 0.7677(3) -0.04270(19) 0.0613(11) Uani 1 1 d . . .
F6 F 0.8594(4) 0.5918(4) 0.0092(3) 0.0816(14) Uani 1 1 d . . .
F7 F 0.1431(5) 0.2764(3) 0.4111(2) 0.0713(12) Uani 1 1 d . . .
F8 F -0.0295(4) 0.3054(3) 0.35722(19) 0.0579(11) Uani 1 1 d . . .
F9 F 0.0028(4) 0.1775(3) 0.4569(2) 0.0667(12) Uani 1 1 d . . .
O1 O 0.0868(4) 0.0852(3) 0.3214(2) 0.0449(11) Uani 1 1 d . . .
O2 O 0.2524(4) 0.1897(3) 0.2738(2) 0.0416(10) Uani 1 1 d . . .
O3 O 0.2760(4) 0.0456(3) 0.3883(2) 0.0493(11) Uani 1 1 d . . .
O4 O 0.8576(5) 0.8055(4) 0.2832(2) 0.0588(13) Uani 1 1 d . . .
O5 O 1.0883(5) 0.7382(4) 0.3206(3) 0.0571(13) Uani 1 1 d . . .
O6 O 1.0366(5) 0.6426(3) 0.2485(2) 0.0474(11) Uani 1 1 d . . .
O7 O 0.5717(5) 0.5846(3) 0.0779(2) 0.0465(11) Uani 1 1 d . . .
O8 O 0.4871(5) 0.7835(3) 0.0228(2) 0.0494(11) Uani 1 1 d . . .
O9 O 0.6054(4) 0.6535(3) -0.0578(2) 0.0400(10) Uani 1 1 d . . .
N1 N 0.5770(4) 0.3257(3) 0.2262(2) 0.0236(9) Uani 1 1 d . . .
N2 N 0.8517(4) 0.2994(3) 0.2052(2) 0.0235(9) Uani 1 1 d . . .
N3 N 0.7790(4) 0.2550(3) 0.0868(2) 0.0249(9) Uani 1 1 d . . .
N4 N 0.9380(4) 0.0758(3) 0.1715(2) 0.0263(10) Uani 1 1 d . . .
N5 N 0.7292(4) 0.1077(3) 0.3102(2) 0.0238(9) Uani 1 1 d . . .
N6 N 0.6322(4) 0.1004(3) 0.1972(2) 0.0227(9) Uani 1 1 d . . .
N7 N 0.4457(4) -0.1941(3) 0.3505(2) 0.0282(10) Uani 1 1 d . . .
N8 N 0.5511(4) -0.1886(3) 0.4718(2) 0.0265(10) Uani 1 1 d . . .
C1 C 0.3693(6) -0.3967(5) 0.5597(3) 0.0407(15) Uani 1 1 d . . .
H1 H 0.3524 -0.4450 0.6069 0.049 Uiso 1 1 calc R . .
C2 C 0.3093(6) -0.3946(4) 0.5013(3) 0.0358(14) Uani 1 1 d . . .
H2 H 0.2508 -0.4397 0.5096 0.043 Uiso 1 1 calc R . .
C3 C 0.3349(6) -0.3278(4) 0.4325(3) 0.0349(13) Uani 1 1 d . . .
H3 H 0.2946 -0.3269 0.3929 0.042 Uiso 1 1 calc R . .
C4 C 0.4209(6) -0.2598(4) 0.4197(3) 0.0284(12) Uani 1 1 d . . .
C5 C 0.4770(6) -0.2589(4) 0.4792(3) 0.0289(12) Uani 1 1 d . . .
C6 C 0.4514(6) -0.3313(4) 0.5508(3) 0.0369(14) Uani 1 1 d . . .
H6 H 0.4906 -0.3339 0.5912 0.044 Uiso 1 1 calc R . .
C7 C 0.5186(5) -0.1261(4) 0.3433(3) 0.0223(11) Uani 1 1 d . . .
C8 C 0.5703(5) -0.1225(4) 0.4045(3) 0.0253(11) Uani 1 1 d . . .
C9 C 0.4881(5) -0.0472(4) 0.2094(3) 0.0274(12) Uani 1 1 d . . .
H9 H 0.4408 -0.0983 0.2125 0.033 Uiso 1 1 calc R . .
C10 C 0.5402(5) -0.0512(4) 0.2709(3) 0.0235(11) Uani 1 1 d . . .
C11 C 0.6112(5) 0.0245(4) 0.2633(3) 0.0208(10) Uani 1 1 d . . .
C12 C 0.6625(5) 0.0289(4) 0.3248(3) 0.0232(11) Uani 1 1 d . . .
C13 C 0.6436(5) -0.0414(4) 0.3943(3) 0.0249(11) Uani 1 1 d . . .
C14 C 0.6963(5) -0.0319(4) 0.4514(3) 0.0296(12) Uani 1 1 d . . .
H14 H 0.6864 -0.0796 0.4996 0.035 Uiso 1 1 calc R . .
C15 C 0.7627(5) 0.0470(4) 0.4372(3) 0.0300(12) Uani 1 1 d . . .
H15 H 0.7988 0.0543 0.4757 0.036 Uiso 1 1 calc R . .
C16 C 0.7767(5) 0.1160(4) 0.3664(3) 0.0275(12) Uani 1 1 d . . .
H16 H 0.8215 0.1710 0.3575 0.033 Uiso 1 1 calc R . .
C17 C 0.5798(5) 0.1038(4) 0.1397(3) 0.0248(11) Uani 1 1 d . . .
H17 H 0.5929 0.1570 0.0943 0.030 Uiso 1 1 calc R . .
C18 C 0.5059(5) 0.0315(4) 0.1439(3) 0.0288(12) Uani 1 1 d . . .
H18 H 0.4684 0.0365 0.1022 0.035 Uiso 1 1 calc R . .
C19 C 0.7023(6) 0.3470(4) 0.0468(3) 0.0324(13) Uani 1 1 d . . .
H19 H 0.6214 0.3946 0.0719 0.039 Uiso 1 1 calc R . .
C20 C 0.7357(7) 0.3774(5) -0.0314(3) 0.0434(16) Uani 1 1 d . . .
H20 H 0.6781 0.4442 -0.0585 0.052 Uiso 1 1 calc R . .
C21 C 0.8521(7) 0.3096(5) -0.0680(3) 0.0446(17) Uani 1 1 d . . .
H21 H 0.8741 0.3282 -0.1210 0.054 Uiso 1 1 calc R . .
C22 C 0.9406(7) 0.2115(5) -0.0272(3) 0.0425(16) Uani 1 1 d . . .
C23 C 1.0679(7) 0.1388(6) -0.0604(4) 0.0502(18) Uani 1 1 d . . .
H23 H 1.0948 0.1523 -0.1133 0.060 Uiso 1 1 calc R . .
C24 C 1.1503(7) 0.0509(6) -0.0170(4) 0.0520(18) Uani 1 1 d . . .
H24 H 1.2355 0.0043 -0.0400 0.062 Uiso 1 1 calc R . .
C25 C 1.1127(6) 0.0261(5) 0.0624(4) 0.0385(15) Uani 1 1 d . . .
C26 C 1.1964(6) -0.0629(5) 0.1111(4) 0.0485(18) Uani 1 1 d . . .
H26 H 1.2850 -0.1101 0.0914 0.058 Uiso 1 1 calc R . .
C27 C 1.1493(6) -0.0800(5) 0.1855(4) 0.0440(16) Uani 1 1 d . . .
H27 H 1.2049 -0.1397 0.2182 0.053 Uiso 1 1 calc R . .
C28 C 1.0193(6) -0.0105(4) 0.2149(3) 0.0348(13) Uani 1 1 d . . .
H28 H 0.9878 -0.0250 0.2675 0.042 Uiso 1 1 calc R . .
C29 C 0.9845(6) 0.0940(4) 0.0953(3) 0.0315(13) Uani 1 1 d . . .
C30 C 0.8983(6) 0.1882(4) 0.0504(3) 0.0278(12) Uani 1 1 d . . .
C31 C 0.4401(6) 0.3349(4) 0.2381(3) 0.0316(13) Uani 1 1 d . . .
H31 H 0.4139 0.2754 0.2339 0.038 Uiso 1 1 calc R . .
C32 C 0.3348(6) 0.4303(4) 0.2566(3) 0.0348(13) Uani 1 1 d . . .
H32 H 0.2382 0.4346 0.2652 0.042 Uiso 1 1 calc R . .
C33 C 0.3684(6) 0.5174(4) 0.2627(3) 0.0333(13) Uani 1 1 d . . .
H33 H 0.2958 0.5821 0.2750 0.040 Uiso 1 1 calc R . .
C34 C 0.5104(6) 0.5109(4) 0.2506(3) 0.0256(11) Uani 1 1 d . . .
C35 C 0.6129(5) 0.4125(4) 0.2324(3) 0.0246(11) Uani 1 1 d . . .
C36 C 0.7603(5) 0.3999(4) 0.2185(3) 0.0250(11) Uani 1 1 d . . .
C37 C 0.5599(6) 0.5980(4) 0.2534(3) 0.0329(13) Uani 1 1 d . . .
H37 H 0.4933 0.6643 0.2669 0.039 Uiso 1 1 calc R . .
C38 C 0.6987(6) 0.5869(4) 0.2372(3) 0.0325(13) Uani 1 1 d . . .
H38 H 0.7277 0.6468 0.2382 0.039 Uiso 1 1 calc R . .
C39 C 0.8040(6) 0.4880(4) 0.2184(3) 0.0294(12) Uani 1 1 d . . .
C40 C 0.9488(6) 0.4735(5) 0.1974(3) 0.0350(13) Uani 1 1 d . . .
H40 H 0.9833 0.5322 0.1948 0.042 Uiso 1 1 calc R . .
C41 C 1.0408(6) 0.3756(4) 0.1808(3) 0.0333(13) Uani 1 1 d . . .
H41 H 1.1390 0.3665 0.1652 0.040 Uiso 1 1 calc R . .
C42 C 0.9889(6) 0.2880(4) 0.1870(3) 0.0284(12) Uani 1 1 d . . .
H42 H 1.0541 0.2186 0.1779 0.034 Uiso 1 1 calc R . .
C43 C 0.0708(7) 0.2264(5) 0.3934(3) 0.0418(15) Uani 1 1 d . . .
C44 C 0.7543(7) 0.6871(6) 0.0151(3) 0.0465(16) Uani 1 1 d . . .
C45 C 0.9183(7) 0.6239(6) 0.3863(4) 0.0484(16) 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
Cr1 0.0215(4) 0.0190(4) 0.0247(4) -0.0026(3) -0.0031(3) -0.0083(3)
S2 0.0319(8) 0.0253(7) 0.0306(7) -0.0042(6) -0.0065(6) -0.0092(6)
S3 0.0278(8) 0.0319(7) 0.0310(7) -0.0056(6) -0.0059(6) -0.0087(6)
S4 0.0368(8) 0.0332(8) 0.0308(8) -0.0017(6) -0.0071(6) -0.0159(6)
F1 0.074(3) 0.100(3) 0.033(2) -0.016(2) -0.001(2) 0.003(3)
F2 0.128(5) 0.151(5) 0.066(3) 0.025(3) -0.023(3) -0.116(4)
F3 0.100(4) 0.045(2) 0.052(3) 0.014(2) -0.003(2) 0.009(2)
F4 0.106(4) 0.106(3) 0.039(2) 0.003(2) -0.020(2) -0.081(3)
F5 0.075(3) 0.087(3) 0.038(2) -0.002(2) -0.0001(19) -0.061(2)
F6 0.044(3) 0.089(3) 0.093(3) -0.010(3) -0.023(2) 0.000(2)
F7 0.090(3) 0.059(3) 0.081(3) -0.037(2) -0.034(3) -0.013(2)
F8 0.057(2) 0.046(2) 0.047(2) -0.0092(18) -0.0130(18) 0.0130(18)
F9 0.069(3) 0.057(2) 0.038(2) -0.0041(19) 0.0051(19) 0.005(2)
O1 0.040(3) 0.053(3) 0.052(3) -0.014(2) -0.004(2) -0.026(2)
O2 0.039(2) 0.044(2) 0.038(2) -0.0013(19) 0.0010(19) -0.0208(19)
O3 0.046(3) 0.048(3) 0.037(2) -0.007(2) -0.016(2) 0.009(2)
O4 0.039(3) 0.049(3) 0.057(3) 0.002(2) -0.007(2) 0.010(2)
O5 0.064(3) 0.062(3) 0.064(3) -0.006(2) -0.027(3) -0.035(3)
O6 0.059(3) 0.038(2) 0.035(2) -0.0124(19) 0.003(2) -0.008(2)
O7 0.071(3) 0.045(2) 0.033(2) 0.0068(19) -0.013(2) -0.038(2)
O8 0.056(3) 0.040(2) 0.036(2) -0.010(2) -0.001(2) 0.000(2)
O9 0.052(3) 0.042(2) 0.031(2) -0.0066(18) -0.0113(19) -0.019(2)
N1 0.026(2) 0.018(2) 0.026(2) -0.0043(18) -0.0009(19) -0.0090(18)
N2 0.022(2) 0.025(2) 0.022(2) -0.0012(18) -0.0033(18) -0.0092(18)
N3 0.028(2) 0.025(2) 0.026(2) -0.0068(19) -0.0017(19) -0.0137(19)
N4 0.023(2) 0.021(2) 0.036(3) -0.0064(19) -0.003(2) -0.0095(18)
N5 0.020(2) 0.024(2) 0.027(2) -0.0034(18) -0.0052(18) -0.0075(18)
N6 0.019(2) 0.024(2) 0.026(2) -0.0082(18) -0.0014(18) -0.0074(17)
N7 0.026(2) 0.024(2) 0.034(3) -0.007(2) -0.002(2) -0.0097(19)
N8 0.025(2) 0.022(2) 0.027(2) -0.0008(19) -0.0014(19) -0.0073(18)
C1 0.045(4) 0.029(3) 0.038(3) 0.005(3) 0.001(3) -0.014(3)
C2 0.045(4) 0.030(3) 0.035(3) -0.008(3) 0.004(3) -0.022(3)
C3 0.042(4) 0.032(3) 0.035(3) -0.008(3) -0.004(3) -0.018(3)
C4 0.033(3) 0.023(3) 0.027(3) -0.003(2) -0.001(2) -0.012(2)
C5 0.031(3) 0.022(3) 0.029(3) -0.002(2) -0.003(2) -0.009(2)
C6 0.039(4) 0.032(3) 0.034(3) -0.002(3) -0.003(3) -0.013(3)
C7 0.018(3) 0.021(2) 0.027(3) -0.007(2) -0.003(2) -0.005(2)
C8 0.023(3) 0.022(3) 0.027(3) -0.007(2) 0.002(2) -0.006(2)
C9 0.026(3) 0.030(3) 0.030(3) -0.010(2) -0.002(2) -0.011(2)
C10 0.022(3) 0.021(3) 0.027(3) -0.008(2) -0.002(2) -0.007(2)
C11 0.018(3) 0.017(2) 0.022(3) -0.003(2) -0.001(2) -0.0031(19)
C12 0.014(3) 0.024(3) 0.027(3) -0.003(2) -0.003(2) -0.004(2)
C13 0.025(3) 0.025(3) 0.024(3) -0.002(2) -0.002(2) -0.011(2)
C14 0.029(3) 0.029(3) 0.030(3) -0.005(2) -0.006(2) -0.008(2)
C15 0.027(3) 0.037(3) 0.025(3) -0.003(2) -0.008(2) -0.010(2)
C16 0.024(3) 0.026(3) 0.035(3) -0.007(2) -0.008(2) -0.009(2)
C17 0.026(3) 0.024(3) 0.024(3) -0.002(2) -0.005(2) -0.010(2)
C18 0.029(3) 0.034(3) 0.025(3) -0.004(2) -0.005(2) -0.014(2)
C19 0.035(3) 0.028(3) 0.036(3) 0.002(2) -0.013(3) -0.016(2)
C20 0.066(5) 0.047(4) 0.028(3) 0.010(3) -0.018(3) -0.039(3)
C21 0.065(5) 0.062(4) 0.025(3) -0.003(3) -0.003(3) -0.050(4)
C22 0.052(4) 0.055(4) 0.037(3) -0.017(3) 0.006(3) -0.041(3)
C23 0.056(5) 0.072(5) 0.043(4) -0.035(4) 0.022(3) -0.047(4)
C24 0.045(4) 0.057(4) 0.067(5) -0.046(4) 0.017(4) -0.025(3)
C25 0.027(3) 0.036(3) 0.059(4) -0.025(3) 0.006(3) -0.015(3)
C26 0.028(3) 0.039(4) 0.084(5) -0.033(4) 0.011(3) -0.015(3)
C27 0.029(3) 0.026(3) 0.073(5) -0.011(3) -0.004(3) -0.009(2)
C28 0.029(3) 0.024(3) 0.051(4) -0.006(3) -0.008(3) -0.009(2)
C29 0.031(3) 0.034(3) 0.040(3) -0.018(3) 0.003(3) -0.021(3)
C30 0.033(3) 0.035(3) 0.025(3) -0.012(2) 0.002(2) -0.022(2)
C31 0.028(3) 0.027(3) 0.042(3) -0.005(2) -0.007(3) -0.012(2)
C32 0.024(3) 0.038(3) 0.039(3) -0.008(3) -0.001(3) -0.009(2)
C33 0.033(3) 0.029(3) 0.034(3) -0.010(3) -0.003(3) -0.005(2)
C34 0.032(3) 0.020(3) 0.022(3) -0.004(2) -0.003(2) -0.007(2)
C35 0.034(3) 0.021(3) 0.017(3) -0.002(2) -0.001(2) -0.011(2)
C36 0.028(3) 0.025(3) 0.020(3) 0.000(2) -0.004(2) -0.012(2)
C37 0.046(4) 0.020(3) 0.030(3) -0.005(2) -0.007(3) -0.007(2)
C38 0.050(4) 0.025(3) 0.025(3) 0.000(2) -0.011(3) -0.017(3)
C39 0.040(3) 0.028(3) 0.025(3) -0.004(2) -0.004(2) -0.020(2)
C40 0.045(4) 0.032(3) 0.033(3) 0.002(3) -0.011(3) -0.022(3)
C41 0.033(3) 0.037(3) 0.033(3) 0.000(3) -0.007(3) -0.019(3)
C42 0.029(3) 0.031(3) 0.026(3) 0.000(2) -0.007(2) -0.015(2)
C43 0.043(4) 0.030(3) 0.040(4) -0.007(3) -0.013(3) 0.005(3)
C44 0.059(5) 0.056(4) 0.032(3) -0.002(3) -0.004(3) -0.035(4)
C45 0.049(4) 0.057(4) 0.036(4) 0.002(3) -0.007(3) -0.024(3)

_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
Cr1 N5 2.049(4) . ?
Cr1 N1 2.052(4) . ?
Cr1 N4 2.053(4) . ?
Cr1 N2 2.058(4) . ?
Cr1 N6 2.059(4) . ?
Cr1 N3 2.062(4) . ?
S2 O4 1.420(4) . ?
S2 O6 1.436(4) . ?
S2 O5 1.444(4) . ?
S2 C45 1.821(6) . ?
S3 O3 1.436(4) . ?
S3 O1 1.438(4) . ?
S3 O2 1.441(4) . ?
S3 C43 1.817(6) . ?
S4 O8 1.432(4) . ?
S4 O7 1.444(4) . ?
S4 O9 1.448(4) . ?
S4 C44 1.810(7) . ?
F1 C45 1.325(7) . ?
F2 C45 1.320(7) . ?
F3 C45 1.309(7) . ?
F4 C44 1.325(7) . ?
F5 C44 1.349(6) . ?
F6 C44 1.338(8) . ?
F7 C43 1.320(7) . ?
F8 C43 1.338(6) . ?
F9 C43 1.337(7) . ?
N1 C31 1.336(6) . ?
N1 C35 1.374(6) . ?
N2 C42 1.328(6) . ?
N2 C36 1.366(6) . ?
N3 C19 1.320(6) . ?
N3 C30 1.373(6) . ?
N4 C28 1.337(7) . ?
N4 C29 1.380(7) . ?
N5 C16 1.340(6) . ?
N5 C12 1.374(6) . ?
N6 C17 1.329(6) . ?
N6 C11 1.377(6) . ?
N7 C7 1.327(6) . ?
N7 C4 1.361(6) . ?
N8 C8 1.329(6) . ?
N8 C5 1.363(6) . ?
C1 C6 1.367(8) . ?
C1 C2 1.402(8) . ?
C2 C3 1.364(7) . ?
C3 C4 1.414(7) . ?
C4 C5 1.410(7) . ?
C5 C6 1.434(7) . ?
C7 C8 1.428(7) . ?
C7 C10 1.454(7) . ?
C8 C13 1.468(7) . ?
C9 C18 1.383(7) . ?
C9 C10 1.395(7) . ?
C10 C11 1.399(6) . ?
C11 C12 1.434(7) . ?
C12 C13 1.383(7) . ?
C13 C14 1.394(7) . ?
C14 C15 1.376(7) . ?
C15 C16 1.389(7) . ?
C17 C18 1.400(7) . ?
C19 C20 1.404(7) . ?
C20 C21 1.366(9) . ?
C21 C22 1.422(9) . ?
C22 C30 1.399(7) . ?
C22 C23 1.428(9) . ?
C23 C24 1.352(9) . ?
C24 C25 1.426(9) . ?
C25 C29 1.402(7) . ?
C25 C26 1.419(9) . ?
C26 C27 1.350(9) . ?
C27 C28 1.399(8) . ?
C29 C30 1.422(8) . ?
C31 C32 1.395(7) . ?
C32 C33 1.362(7) . ?
C33 C34 1.397(7) . ?
C34 C35 1.410(7) . ?
C34 C37 1.440(7) . ?
C35 C36 1.429(7) . ?
C36 C39 1.395(7) . ?
C37 C38 1.346(8) . ?
C38 C39 1.429(7) . ?
C39 C40 1.395(8) . ?
C40 C41 1.362(8) . ?
C41 C42 1.408(7) . ?

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
N5 Cr1 N1 91.04(16) . . ?
N5 Cr1 N4 92.40(17) . . ?
N1 Cr1 N4 172.86(16) . . ?
N5 Cr1 N2 100.60(16) . . ?
N1 Cr1 N2 80.69(16) . . ?
N4 Cr1 N2 92.53(16) . . ?
N5 Cr1 N6 80.26(16) . . ?
N1 Cr1 N6 94.13(16) . . ?
N4 Cr1 N6 92.61(16) . . ?
N2 Cr1 N6 174.75(16) . . ?
N5 Cr1 N3 170.32(16) . . ?
N1 Cr1 N3 96.20(16) . . ?
N4 Cr1 N3 81.14(17) . . ?
N2 Cr1 N3 86.95(16) . . ?
N6 Cr1 N3 92.78(16) . . ?
O4 S2 O6 114.2(3) . . ?
O4 S2 O5 116.7(3) . . ?
O6 S2 O5 112.2(3) . . ?
O4 S2 C45 105.6(3) . . ?
O6 S2 C45 103.3(3) . . ?
O5 S2 C45 103.0(3) . . ?
O3 S3 O1 115.4(3) . . ?
O3 S3 O2 115.1(3) . . ?
O1 S3 O2 113.8(2) . . ?
O3 S3 C43 102.6(3) . . ?
O1 S3 C43 103.6(3) . . ?
O2 S3 C43 104.2(3) . . ?
O8 S4 O7 115.4(3) . . ?
O8 S4 O9 114.1(2) . . ?
O7 S4 O9 115.6(2) . . ?
O8 S4 C44 103.7(3) . . ?
O7 S4 C44 102.9(3) . . ?
O9 S4 C44 102.7(3) . . ?
C31 N1 C35 118.7(4) . . ?
C31 N1 Cr1 128.6(3) . . ?
C35 N1 Cr1 112.7(3) . . ?
C42 N2 C36 117.7(4) . . ?
C42 N2 Cr1 128.5(3) . . ?
C36 N2 Cr1 113.1(3) . . ?
C19 N3 C30 118.5(5) . . ?
C19 N3 Cr1 129.3(4) . . ?
C30 N3 Cr1 112.2(3) . . ?
C28 N4 C29 118.0(5) . . ?
C28 N4 Cr1 129.6(4) . . ?
C29 N4 Cr1 112.4(3) . . ?
C16 N5 C12 117.8(4) . . ?
C16 N5 Cr1 128.2(3) . . ?
C12 N5 Cr1 114.0(3) . . ?
C17 N6 C11 118.9(4) . . ?
C17 N6 Cr1 128.0(3) . . ?
C11 N6 Cr1 113.0(3) . . ?
C7 N7 C4 116.8(4) . . ?
C8 N8 C5 116.0(4) . . ?
C6 C1 C2 122.1(5) . . ?
C3 C2 C1 119.9(5) . . ?
C2 C3 C4 120.5(5) . . ?
N7 C4 C5 120.9(5) . . ?
N7 C4 C3 119.6(5) . . ?
C5 C4 C3 119.5(5) . . ?
N8 C5 C4 122.2(5) . . ?
N8 C5 C6 118.5(5) . . ?
C4 C5 C6 119.3(5) . . ?
C1 C6 C5 118.7(6) . . ?
N7 C7 C8 122.0(4) . . ?
N7 C7 C10 117.7(4) . . ?
C8 C7 C10 120.3(4) . . ?
N8 C8 C7 122.1(5) . . ?
N8 C8 C13 118.3(5) . . ?
C7 C8 C13 119.6(4) . . ?
C18 C9 C10 119.6(5) . . ?
C9 C10 C11 118.2(5) . . ?
C9 C10 C7 123.4(4) . . ?
C11 C10 C7 118.3(4) . . ?
N6 C11 C10 121.8(4) . . ?
N6 C11 C12 116.6(4) . . ?
C10 C11 C12 121.5(4) . . ?
N5 C12 C13 122.8(5) . . ?
N5 C12 C11 115.7(4) . . ?
C13 C12 C11 121.4(4) . . ?
C12 C13 C14 118.0(5) . . ?
C12 C13 C8 118.8(5) . . ?
C14 C13 C8 123.2(5) . . ?
C15 C14 C13 119.4(5) . . ?
C14 C15 C16 119.7(5) . . ?
N5 C16 C15 122.2(5) . . ?
N6 C17 C18 122.1(5) . . ?
C9 C18 C17 119.3(5) . . ?
N3 C19 C20 122.6(6) . . ?
C21 C20 C19 119.1(6) . . ?
C20 C21 C22 120.3(5) . . ?
C30 C22 C21 116.2(6) . . ?
C30 C22 C23 119.6(6) . . ?
C21 C22 C23 124.2(6) . . ?
C24 C23 C22 120.2(6) . . ?
C23 C24 C25 121.8(6) . . ?
C29 C25 C26 117.3(6) . . ?
C29 C25 C24 118.2(6) . . ?
C26 C25 C24 124.5(6) . . ?
C27 C26 C25 119.5(6) . . ?
C26 C27 C28 120.6(6) . . ?
N4 C28 C27 122.1(6) . . ?
N4 C29 C25 122.5(5) . . ?
N4 C29 C30 116.9(5) . . ?
C25 C29 C30 120.5(5) . . ?
N3 C30 C22 123.2(5) . . ?
N3 C30 C29 117.3(4) . . ?
C22 C30 C29 119.5(5) . . ?
N1 C31 C32 121.1(5) . . ?
C33 C32 C31 121.0(5) . . ?
C32 C33 C34 119.6(5) . . ?
C33 C34 C35 117.3(5) . . ?
C33 C34 C37 125.0(5) . . ?
C35 C34 C37 117.7(5) . . ?
N1 C35 C34 122.4(5) . . ?
N1 C35 C36 117.0(4) . . ?
C34 C35 C36 120.6(5) . . ?
N2 C36 C39 123.6(5) . . ?
N2 C36 C35 116.4(4) . . ?
C39 C36 C35 120.0(5) . . ?
C38 C37 C34 121.1(5) . . ?
C37 C38 C39 122.0(5) . . ?
C36 C39 C40 116.7(5) . . ?
C36 C39 C38 118.4(5) . . ?
C40 C39 C38 124.8(5) . . ?
C41 C40 C39 120.3(5) . . ?
C40 C41 C42 119.3(5) . . ?
N2 C42 C41 122.1(5) . . ?
F7 C43 F9 107.8(5) . . ?
F7 C43 F8 108.0(5) . . ?
F9 C43 F8 106.2(5) . . ?
F7 C43 S3 111.9(4) . . ?
F9 C43 S3 111.1(4) . . ?
F8 C43 S3 111.6(4) . . ?
F4 C44 F6 107.9(6) . . ?
F4 C44 F5 107.5(5) . . ?
F6 C44 F5 107.2(5) . . ?
F4 C44 S4 111.4(5) . . ?
F6 C44 S4 111.8(4) . . ?
F5 C44 S4 110.9(4) . . ?
F3 C45 F2 110.9(6) . . ?
F3 C45 F1 107.5(5) . . ?
F2 C45 F1 106.4(6) . . ?
F3 C45 S2 110.9(5) . . ?
F2 C45 S2 109.8(4) . . ?
F1 C45 S2 111.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.076


# Attachment 'SHELXLsf231.CIF'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 761094'
#TrackingRef 'SHELXLsf231.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H24 Cr F11 N8 O9 S3'
_chemical_formula_weight         1177.90

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   10.2634(14)
_cell_length_b                   13.262(2)
_cell_length_c                   19.284(3)
_cell_angle_alpha                73.745(7)
_cell_angle_beta                 74.983(8)
_cell_angle_gamma                67.915(8)
_cell_volume                     2299.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    118(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1186
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      118(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18396
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7288
_reflns_number_gt                6379
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Crystalclear
_computing_cell_refinement       Crystalclear
_computing_data_reduction        Crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Crystalstructure and Shelxtl'
_computing_publication_material  Shelxtl

_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^)+(0.1322P)^2^+1.0069P] 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         7288
_refine_ls_number_parameters     695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1769
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003

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
Cr1 Cr 0.24797(5) 0.80341(4) 0.29933(3) 0.01829(18) Uani 1 1 d . . .
S2 S 0.01850(9) 0.27664(6) 0.20655(4) 0.0249(2) Uani 1 1 d . . .
S3 S 0.41154(10) 0.32401(7) 0.48888(5) 0.0289(2) Uani 1 1 d . . .
S4 S 0.18445(9) 0.12771(7) 0.84438(5) 0.0296(2) Uani 1 1 d . . .
F1 F 0.6462(3) 1.4549(2) -0.10844(12) 0.0481(6) Uani 1 1 d . . .
F2 F 0.7648(3) 1.4477(2) 0.00044(13) 0.0487(6) Uani 1 1 d . . .
F3 F -0.0079(3) 0.1857(2) 0.95769(14) 0.0763(10) Uani 1 1 d . . .
F4 F -0.0331(3) 0.3097(2) 0.86043(14) 0.0632(8) Uani 1 1 d . . .
F5 F 0.1354(4) 0.2792(3) 0.9187(2) 0.0860(11) Uani 1 1 d . . .
F6 F 0.1340(3) 0.4086(3) 0.49584(19) 0.0784(9) Uani 1 1 d . . .
F7 F 0.2386(3) 0.2889(3) 0.42713(13) 0.0653(8) Uani 1 1 d . . .
F8 F 0.2098(3) 0.2343(2) 0.54443(13) 0.0550(7) Uani 1 1 d . . .
F9 F 0.1252(3) 0.3175(3) 0.06714(13) 0.0624(8) Uani 1 1 d . . .
F10 F -0.0157(3) 0.4610(2) 0.10871(15) 0.0654(8) Uani 1 1 d . . .
F11 F 0.1983(3) 0.3805(3) 0.13402(15) 0.0656(8) Uani 1 1 d . . .
O1 O 0.2572(3) 0.1889(2) 0.78396(17) 0.0485(7) Uani 1 1 d . . .
O2 O 0.0880(3) 0.0906(2) 0.82305(16) 0.0434(7) Uani 1 1 d . . .
O3 O 0.2697(3) 0.0473(2) 0.89564(15) 0.0516(8) Uani 1 1 d . . .
O4 O 0.4241(3) 0.4133(2) 0.42795(14) 0.0407(7) Uani 1 1 d . . .
O5 O 0.5096(3) 0.2158(2) 0.48015(14) 0.0428(7) Uani 1 1 d . . .
O6 O 0.3923(3) 0.3474(2) 0.56064(14) 0.0372(6) Uani 1 1 d . . .
O7 O -0.0331(3) 0.3447(2) 0.26081(13) 0.0374(6) Uani 1 1 d . . .
O8 O 0.1396(3) 0.1804(2) 0.22116(16) 0.0459(7) Uani 1 1 d . . .
O9 O -0.0944(3) 0.2586(2) 0.18524(15) 0.0423(7) Uani 1 1 d . . .
N1 N 0.4462(3) 1.1797(2) 0.03795(14) 0.0266(6) Uani 1 1 d . . .
N2 N 0.5561(3) 1.1837(2) 0.15792(14) 0.0258(6) Uani 1 1 d . . .
N3 N 0.2713(3) 0.8866(2) 0.19223(14) 0.0212(6) Uani 1 1 d . . .
N4 N 0.3672(3) 0.8956(2) 0.30389(13) 0.0202(6) Uani 1 1 d . . .
N5 N 0.4222(3) 0.6695(2) 0.27562(14) 0.0216(6) Uani 1 1 d . . .
N6 N 0.2180(3) 0.7462(2) 0.41104(15) 0.0230(6) Uani 1 1 d . . .
N7 N 0.1454(3) 0.6987(2) 0.29475(14) 0.0203(6) Uani 1 1 d . . .
N8 N 0.0583(3) 0.9236(2) 0.32871(15) 0.0243(6) Uani 1 1 d . . .
C1 C -0.1549(4) 1.0796(3) 0.3151(2) 0.0396(10) Uani 1 1 d . . .
H1 H -0.2118 1.1386 0.2833 0.047 Uiso 1 1 calc R . .
C2 C -0.0250(4) 1.0088(3) 0.2860(2) 0.0297(8) Uani 1 1 d . . .
H2 H 0.0056 1.0211 0.2343 0.036 Uiso 1 1 calc R . .
C3 C -0.2005(4) 1.0650(3) 0.3883(3) 0.0413(10) Uani 1 1 d . . .
H3 H -0.2890 1.1137 0.4080 0.050 Uiso 1 1 calc R . .
C4 C -0.1165(4) 0.9772(3) 0.4356(2) 0.0360(9) Uani 1 1 d . . .
C5 C -0.1547(5) 0.9550(4) 0.5133(2) 0.0466(11) Uani 1 1 d . . .
H5 H -0.2403 1.0027 0.5361 0.056 Uiso 1 1 calc R . .
C6 C -0.0710(5) 0.8670(4) 0.5554(2) 0.0454(11) Uani 1 1 d . . .
H6 H -0.0984 0.8550 0.6072 0.054 Uiso 1 1 calc R . .
C7 C 0.0581(4) 0.7914(3) 0.52361(19) 0.0355(9) Uani 1 1 d . . .
C8 C 0.0990(4) 0.8136(3) 0.44699(18) 0.0270(8) Uani 1 1 d . . .
C9 C 0.0118(4) 0.9075(3) 0.40259(19) 0.0272(8) Uani 1 1 d . . .
C10 C 0.2972(4) 0.6536(3) 0.45013(18) 0.0287(8) Uani 1 1 d . . .
H10 H 0.3787 0.6052 0.4252 0.034 Uiso 1 1 calc R . .
C11 C 0.2635(5) 0.6257(3) 0.5269(2) 0.0390(9) Uani 1 1 d . . .
H11 H 0.3219 0.5596 0.5535 0.047 Uiso 1 1 calc R . .
C12 C 0.1463(5) 0.6943(4) 0.5631(2) 0.0422(10) Uani 1 1 d . . .
H12 H 0.1240 0.6767 0.6151 0.051 Uiso 1 1 calc R . .
C13 C 0.5599(4) 0.6590(3) 0.2642(2) 0.0306(8) Uani 1 1 d . . .
H13 H 0.5859 0.7189 0.2675 0.037 Uiso 1 1 calc R . .
C14 C 0.6675(4) 0.5619(3) 0.2476(2) 0.0354(9) Uani 1 1 d . . .
H14 H 0.7648 0.5573 0.2385 0.042 Uiso 1 1 calc R . .
C15 C 0.6330(4) 0.4740(3) 0.2442(2) 0.0325(8) Uani 1 1 d . . .
H15 H 0.7059 0.4078 0.2333 0.039 Uiso 1 1 calc R . .
C16 C 0.4881(4) 0.4821(3) 0.25708(17) 0.0245(7) Uani 1 1 d . . .
C17 C 0.4403(4) 0.3941(3) 0.25625(18) 0.0296(8) Uani 1 1 d . . .
H17 H 0.5083 0.3258 0.2457 0.036 Uiso 1 1 calc R . .
C18 C 0.2979(4) 0.4070(3) 0.27046(18) 0.0325(8) Uani 1 1 d . . .
H18 H 0.2682 0.3473 0.2704 0.039 Uiso 1 1 calc R . .
C19 C 0.1942(4) 0.5086(3) 0.28527(17) 0.0254(7) Uani 1 1 d . . .
C20 C 0.2382(3) 0.5970(3) 0.28375(16) 0.0216(7) Uani 1 1 d . . .
C21 C 0.3869(4) 0.5827(3) 0.27139(16) 0.0233(7) Uani 1 1 d . . .
C22 C 0.0442(4) 0.5274(3) 0.30341(18) 0.0298(8) Uani 1 1 d . . .
H22 H 0.0085 0.4695 0.3065 0.036 Uiso 1 1 calc R . .
C23 C -0.0477(4) 0.6280(3) 0.31636(19) 0.0317(8) Uani 1 1 d . . .
H23 H -0.1475 0.6403 0.3294 0.038 Uiso 1 1 calc R . .
C24 C 0.0060(3) 0.7129(3) 0.31025(17) 0.0243(7) Uani 1 1 d . . .
H24 H -0.0594 0.7837 0.3174 0.029 Uiso 1 1 calc R . .
C25 C 0.2224(3) 0.8780(3) 0.13665(18) 0.0249(7) Uani 1 1 d . . .
H25 H 0.1774 0.8240 0.1447 0.030 Uiso 1 1 calc R . .
C26 C 0.2362(4) 0.9467(3) 0.06729(18) 0.0297(8) Uani 1 1 d . . .
H26 H 0.1999 0.9392 0.0291 0.036 Uiso 1 1 calc R . .
C27 C 0.3015(4) 1.0243(3) 0.05437(18) 0.0268(7) Uani 1 1 d . . .
H27 H 0.3107 1.0711 0.0073 0.032 Uiso 1 1 calc R . .
C28 C 0.3554(3) 1.0343(3) 0.11144(17) 0.0238(7) Uani 1 1 d . . .
C29 C 0.3369(3) 0.9641(2) 0.17940(16) 0.0200(6) Uani 1 1 d . . .
C30 C 0.3901(3) 0.9683(2) 0.24056(16) 0.0199(6) Uani 1 1 d . . .
C31 C 0.4219(3) 0.8912(3) 0.36108(17) 0.0233(7) Uani 1 1 d . . .
H31 H 0.4104 0.8380 0.4049 0.028 Uiso 1 1 calc R . .
C32 C 0.4950(4) 0.9624(3) 0.35803(17) 0.0252(7) Uani 1 1 d . . .
H32 H 0.5318 0.9581 0.3996 0.030 Uiso 1 1 calc R . .
C33 C 0.5140(4) 1.0392(3) 0.29457(17) 0.0266(7) Uani 1 1 d . . .
H33 H 0.5626 1.0888 0.2922 0.032 Uiso 1 1 calc R . .
C34 C 0.4608(3) 1.0431(3) 0.23379(17) 0.0216(7) Uani 1 1 d . . .
C35 C 0.4824(4) 1.1174(3) 0.16335(17) 0.0240(7) Uani 1 1 d . . .
C36 C 0.4286(3) 1.1138(3) 0.10275(17) 0.0234(7) Uani 1 1 d . . .
C37 C 0.5192(4) 1.2487(3) 0.03160(18) 0.0285(8) Uani 1 1 d . . .
C38 C 0.5771(4) 1.2494(3) 0.09072(17) 0.0273(7) Uani 1 1 d . . .
C39 C 0.5407(4) 1.3216(3) -0.03741(19) 0.0334(8) Uani 1 1 d . . .
H39 H 0.4998 1.3249 -0.0772 0.040 Uiso 1 1 calc R . .
C40 C 0.6215(4) 1.3862(3) -0.0443(2) 0.0360(9) Uani 1 1 d . . .
C41 C 0.6833(4) 1.3833(3) 0.0132(2) 0.0358(9) Uani 1 1 d . . .
C42 C 0.6633(4) 1.3176(3) 0.0801(2) 0.0335(8) Uani 1 1 d . . .
H42 H 0.7052 1.3168 0.1188 0.040 Uiso 1 1 calc R . .
C43 C 0.0658(5) 0.2313(3) 0.8979(2) 0.0470(11) Uani 1 1 d . . .
C44 C 0.2401(5) 0.3139(4) 0.4886(2) 0.0439(10) Uani 1 1 d . . .
C45 C 0.0835(4) 0.3655(3) 0.1248(2) 0.0391(9) 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
Cr1 0.0188(3) 0.0166(3) 0.0192(3) -0.0038(2) 0.0007(2) -0.0080(2)
S2 0.0283(5) 0.0203(4) 0.0256(4) -0.0061(3) -0.0014(3) -0.0088(4)
S3 0.0323(5) 0.0312(5) 0.0243(4) -0.0021(3) -0.0033(4) -0.0152(4)
S4 0.0301(5) 0.0313(5) 0.0269(4) -0.0082(4) -0.0045(4) -0.0082(4)
F1 0.0639(16) 0.0481(14) 0.0307(12) 0.0114(10) -0.0027(11) -0.0343(13)
F2 0.0628(16) 0.0511(14) 0.0421(13) 0.0045(11) -0.0028(11) -0.0438(13)
F3 0.084(2) 0.0673(19) 0.0374(15) -0.0158(13) 0.0121(14) 0.0078(16)
F4 0.0714(19) 0.0475(15) 0.0497(15) -0.0151(12) -0.0153(14) 0.0108(14)
F5 0.099(3) 0.072(2) 0.110(3) -0.059(2) -0.043(2) -0.0075(19)
F6 0.0421(16) 0.085(2) 0.092(2) -0.0102(18) -0.0171(16) -0.0045(16)
F7 0.091(2) 0.101(2) 0.0356(13) -0.0019(13) -0.0143(13) -0.0739(19)
F8 0.0707(17) 0.0768(18) 0.0336(12) -0.0030(12) 0.0036(11) -0.0559(15)
F9 0.0648(17) 0.085(2) 0.0255(12) -0.0179(12) 0.0056(11) -0.0154(15)
F10 0.0727(19) 0.0377(14) 0.0512(16) 0.0134(11) 0.0014(13) -0.0041(13)
F11 0.0671(18) 0.093(2) 0.0512(16) 0.0075(14) -0.0067(13) -0.0601(17)
O1 0.0381(16) 0.0478(17) 0.0584(19) -0.0043(14) 0.0013(14) -0.0238(14)
O2 0.0354(15) 0.0538(17) 0.0508(17) -0.0208(14) -0.0014(13) -0.0222(14)
O3 0.0579(19) 0.0482(17) 0.0344(15) -0.0152(13) -0.0180(14) 0.0098(15)
O4 0.0552(18) 0.0416(15) 0.0309(14) 0.0057(11) -0.0119(12) -0.0286(14)
O5 0.0432(16) 0.0366(15) 0.0320(14) -0.0067(11) -0.0007(12) 0.0011(13)
O6 0.0464(16) 0.0420(15) 0.0291(13) -0.0081(11) -0.0079(11) -0.0194(13)
O7 0.0506(17) 0.0333(14) 0.0270(13) -0.0111(11) 0.0022(11) -0.0146(13)
O8 0.0346(15) 0.0344(15) 0.0513(17) -0.0023(13) -0.0043(13) 0.0013(12)
O9 0.0463(17) 0.0409(15) 0.0480(16) -0.0074(13) -0.0146(13) -0.0201(13)
N1 0.0321(16) 0.0233(14) 0.0207(14) -0.0039(11) 0.0009(12) -0.0091(13)
N2 0.0319(16) 0.0233(14) 0.0226(14) -0.0057(11) 0.0047(12) -0.0151(13)
N3 0.0183(13) 0.0219(13) 0.0229(13) -0.0055(11) -0.0013(11) -0.0068(11)
N4 0.0231(14) 0.0202(13) 0.0173(13) -0.0038(10) 0.0001(11) -0.0096(11)
N5 0.0203(14) 0.0191(13) 0.0246(14) -0.0052(11) -0.0007(11) -0.0072(11)
N6 0.0256(15) 0.0221(13) 0.0245(14) -0.0051(11) -0.0009(11) -0.0135(12)
N7 0.0205(14) 0.0227(13) 0.0187(13) -0.0040(10) -0.0014(11) -0.0096(11)
N8 0.0236(15) 0.0237(14) 0.0288(14) -0.0066(11) 0.0005(12) -0.0137(12)
C1 0.0242(19) 0.0192(17) 0.068(3) -0.0092(17) 0.0002(19) -0.0039(15)
C2 0.0253(18) 0.0267(18) 0.040(2) -0.0054(15) -0.0041(15) -0.0135(15)
C3 0.0247(19) 0.030(2) 0.070(3) -0.0255(19) 0.0077(19) -0.0087(16)
C4 0.031(2) 0.032(2) 0.050(2) -0.0246(17) 0.0132(17) -0.0186(17)
C5 0.042(2) 0.053(3) 0.053(3) -0.036(2) 0.022(2) -0.026(2)
C6 0.055(3) 0.066(3) 0.034(2) -0.030(2) 0.0208(19) -0.045(2)
C7 0.046(2) 0.050(2) 0.0250(18) -0.0137(16) 0.0073(16) -0.037(2)
C8 0.0339(19) 0.0315(18) 0.0249(16) -0.0091(14) 0.0022(14) -0.0234(16)
C9 0.0264(18) 0.0298(18) 0.0324(18) -0.0141(14) 0.0051(14) -0.0181(15)
C10 0.037(2) 0.0252(17) 0.0289(18) 0.0001(14) -0.0094(15) -0.0167(16)
C11 0.057(3) 0.043(2) 0.0279(19) 0.0076(16) -0.0131(18) -0.035(2)
C12 0.066(3) 0.058(3) 0.0210(17) -0.0031(17) 0.0005(18) -0.049(2)
C13 0.0230(18) 0.0275(18) 0.041(2) -0.0098(15) -0.0016(15) -0.0087(15)
C14 0.0179(17) 0.034(2) 0.049(2) -0.0138(17) -0.0021(16) -0.0010(16)
C15 0.0281(19) 0.0272(18) 0.0360(19) -0.0104(15) -0.0049(16) 0.0003(15)
C16 0.0273(18) 0.0193(15) 0.0212(15) -0.0054(12) -0.0019(13) -0.0019(14)
C17 0.042(2) 0.0192(16) 0.0247(17) -0.0053(13) -0.0054(15) -0.0066(15)
C18 0.056(2) 0.0232(17) 0.0238(17) -0.0025(13) -0.0069(16) -0.0211(17)
C19 0.038(2) 0.0205(16) 0.0203(15) -0.0010(12) -0.0062(14) -0.0143(15)
C20 0.0286(18) 0.0249(16) 0.0135(14) -0.0013(12) -0.0031(12) -0.0135(14)
C21 0.0307(18) 0.0219(16) 0.0162(14) -0.0010(12) 0.0000(13) -0.0123(14)
C22 0.038(2) 0.0318(19) 0.0286(17) -0.0021(14) -0.0071(15) -0.0234(17)
C23 0.031(2) 0.041(2) 0.0280(18) -0.0017(15) -0.0045(15) -0.0213(17)
C24 0.0221(17) 0.0292(17) 0.0237(16) -0.0052(13) -0.0029(13) -0.0115(14)
C25 0.0251(18) 0.0271(17) 0.0255(16) -0.0068(13) -0.0050(14) -0.0105(14)
C26 0.037(2) 0.0322(18) 0.0222(17) -0.0069(14) -0.0040(15) -0.0134(16)
C27 0.0265(18) 0.0306(18) 0.0204(16) -0.0026(13) -0.0034(13) -0.0083(15)
C28 0.0270(18) 0.0246(16) 0.0183(15) -0.0058(13) 0.0016(13) -0.0094(14)
C29 0.0201(16) 0.0165(15) 0.0214(15) -0.0054(12) 0.0002(12) -0.0052(13)
C30 0.0198(16) 0.0163(14) 0.0200(15) -0.0050(12) 0.0013(12) -0.0042(13)
C31 0.0271(18) 0.0219(16) 0.0209(15) -0.0030(12) -0.0007(13) -0.0112(14)
C32 0.0318(19) 0.0279(17) 0.0214(16) -0.0050(13) -0.0051(14) -0.0155(15)
C33 0.0331(19) 0.0297(17) 0.0230(16) -0.0041(13) -0.0028(14) -0.0193(15)
C34 0.0219(17) 0.0204(15) 0.0207(15) -0.0041(12) 0.0019(13) -0.0088(13)
C35 0.0282(18) 0.0203(15) 0.0219(16) -0.0054(13) 0.0038(13) -0.0106(14)
C36 0.0245(17) 0.0213(15) 0.0191(15) -0.0035(12) 0.0033(13) -0.0065(14)
C37 0.0302(19) 0.0238(16) 0.0264(17) -0.0006(13) 0.0050(14) -0.0129(15)
C38 0.035(2) 0.0208(16) 0.0211(16) -0.0027(13) 0.0040(14) -0.0102(15)
C39 0.039(2) 0.035(2) 0.0218(17) 0.0018(15) -0.0034(15) -0.0145(17)
C40 0.045(2) 0.0310(19) 0.0288(19) 0.0043(15) 0.0035(16) -0.0229(18)
C41 0.045(2) 0.0319(19) 0.0323(19) -0.0034(15) 0.0061(17) -0.0247(18)
C42 0.045(2) 0.0276(18) 0.0285(18) -0.0039(14) 0.0010(16) -0.0187(17)
C43 0.063(3) 0.037(2) 0.034(2) -0.0112(17) -0.015(2) -0.002(2)
C44 0.055(3) 0.054(3) 0.031(2) -0.0029(18) -0.0039(18) -0.033(2)
C45 0.038(2) 0.047(2) 0.0296(19) -0.0017(17) -0.0006(16) -0.0183(19)

_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
Cr1 N3 2.051(3) . ?
Cr1 N5 2.051(3) . ?
Cr1 N6 2.056(3) . ?
Cr1 N4 2.059(3) . ?
Cr1 N8 2.062(3) . ?
Cr1 N7 2.064(3) . ?
S2 O8 1.429(3) . ?
S2 O7 1.439(3) . ?
S2 O9 1.442(3) . ?
S2 C45 1.823(4) . ?
S3 O4 1.434(3) . ?
S3 O5 1.436(3) . ?
S3 O6 1.450(3) . ?
S3 C44 1.816(4) . ?
S4 O3 1.427(3) . ?
S4 O1 1.432(3) . ?
S4 O2 1.443(3) . ?
S4 C43 1.822(4) . ?
F1 C40 1.343(4) . ?
F2 C41 1.343(4) . ?
F3 C43 1.330(5) . ?
F4 C43 1.342(5) . ?
F5 C43 1.306(6) . ?
F6 C44 1.332(6) . ?
F7 C44 1.322(5) . ?
F8 C44 1.344(4) . ?
F9 C45 1.331(5) . ?
F10 C45 1.308(5) . ?
F11 C45 1.328(5) . ?
N1 C36 1.322(4) . ?
N1 C37 1.350(4) . ?
N2 C35 1.327(4) . ?
N2 C38 1.360(4) . ?
N3 C25 1.343(4) . ?
N3 C29 1.365(4) . ?
N4 C31 1.340(4) . ?
N4 C30 1.356(4) . ?
N5 C13 1.331(4) . ?
N5 C21 1.359(4) . ?
N6 C10 1.337(4) . ?
N6 C8 1.363(4) . ?
N7 C24 1.334(4) . ?
N7 C20 1.364(4) . ?
N8 C2 1.343(4) . ?
N8 C9 1.363(4) . ?
C1 C3 1.350(6) . ?
C1 C2 1.394(5) . ?
C3 C4 1.410(6) . ?
C4 C9 1.404(5) . ?
C4 C5 1.422(6) . ?
C5 C6 1.355(6) . ?
C6 C7 1.435(6) . ?
C7 C8 1.405(5) . ?
C7 C12 1.410(6) . ?
C8 C9 1.431(5) . ?
C10 C11 1.405(5) . ?
C11 C12 1.363(6) . ?
C13 C14 1.400(5) . ?
C14 C15 1.361(5) . ?
C15 C16 1.410(5) . ?
C16 C21 1.396(5) . ?
C16 C17 1.432(5) . ?
C17 C18 1.367(5) . ?
C18 C19 1.418(5) . ?
C19 C20 1.396(4) . ?
C19 C22 1.427(5) . ?
C20 C21 1.429(5) . ?
C22 C23 1.360(5) . ?
C23 C24 1.395(5) . ?
C25 C26 1.398(5) . ?
C26 C27 1.364(5) . ?
C27 C28 1.409(5) . ?
C28 C29 1.393(4) . ?
C28 C36 1.462(4) . ?
C29 C30 1.444(4) . ?
C30 C34 1.396(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.378(4) . ?
C33 C34 1.397(5) . ?
C34 C35 1.458(4) . ?
C35 C36 1.435(5) . ?
C37 C38 1.419(5) . ?
C37 C39 1.429(4) . ?
C38 C42 1.430(5) . ?
C39 C40 1.361(5) . ?
C40 C41 1.399(6) . ?
C41 C42 1.354(5) . ?

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
N3 Cr1 N5 91.43(10) . . ?
N3 Cr1 N6 170.01(10) . . ?
N5 Cr1 N6 95.88(11) . . ?
N3 Cr1 N4 79.77(10) . . ?
N5 Cr1 N4 94.37(10) . . ?
N6 Cr1 N4 92.85(10) . . ?
N3 Cr1 N8 92.86(11) . . ?
N5 Cr1 N8 172.55(10) . . ?
N6 Cr1 N8 80.63(11) . . ?
N4 Cr1 N8 92.38(10) . . ?
N3 Cr1 N7 101.32(10) . . ?
N5 Cr1 N7 80.52(10) . . ?
N6 Cr1 N7 86.64(10) . . ?
N4 Cr1 N7 174.78(11) . . ?
N8 Cr1 N7 92.66(10) . . ?
O8 S2 O7 114.23(18) . . ?
O8 S2 O9 115.74(18) . . ?
O7 S2 O9 112.97(17) . . ?
O8 S2 C45 105.40(18) . . ?
O7 S2 C45 103.28(17) . . ?
O9 S2 C45 103.38(18) . . ?
O4 S3 O5 115.56(17) . . ?
O4 S3 O6 115.46(16) . . ?
O5 S3 O6 114.22(16) . . ?
O4 S3 C44 103.10(18) . . ?
O5 S3 C44 103.2(2) . . ?
O6 S3 C44 102.74(17) . . ?
O3 S4 O1 116.0(2) . . ?
O3 S4 O2 115.1(2) . . ?
O1 S4 O2 113.19(18) . . ?
O3 S4 C43 102.78(18) . . ?
O1 S4 C43 104.0(2) . . ?
O2 S4 C43 103.6(2) . . ?
C36 N1 C37 116.6(3) . . ?
C35 N2 C38 115.6(3) . . ?
C25 N3 C29 118.2(3) . . ?
C25 N3 Cr1 127.7(2) . . ?
C29 N3 Cr1 113.9(2) . . ?
C31 N4 C30 118.5(3) . . ?
C31 N4 Cr1 127.6(2) . . ?
C30 N4 Cr1 114.0(2) . . ?
C13 N5 C21 118.5(3) . . ?
C13 N5 Cr1 128.4(2) . . ?
C21 N5 Cr1 113.1(2) . . ?
C10 N6 C8 118.6(3) . . ?
C10 N6 Cr1 128.4(2) . . ?
C8 N6 Cr1 112.9(2) . . ?
C24 N7 C20 118.1(3) . . ?
C24 N7 Cr1 128.7(2) . . ?
C20 N7 Cr1 112.5(2) . . ?
C2 N8 C9 117.9(3) . . ?
C2 N8 Cr1 129.5(2) . . ?
C9 N8 Cr1 112.6(2) . . ?
C3 C1 C2 120.4(4) . . ?
N8 C2 C1 121.9(4) . . ?
C1 C3 C4 119.8(3) . . ?
C9 C4 C3 116.9(4) . . ?
C9 C4 C5 119.0(4) . . ?
C3 C4 C5 124.1(3) . . ?
C6 C5 C4 121.1(4) . . ?
C5 C6 C7 121.6(4) . . ?
C8 C7 C12 116.8(3) . . ?
C8 C7 C6 118.0(4) . . ?
C12 C7 C6 125.2(4) . . ?
N6 C8 C7 122.8(3) . . ?
N6 C8 C9 116.7(3) . . ?
C7 C8 C9 120.4(3) . . ?
N8 C9 C4 123.0(4) . . ?
N8 C9 C8 117.1(3) . . ?
C4 C9 C8 119.9(3) . . ?
N6 C10 C11 121.9(3) . . ?
C12 C11 C10 119.5(4) . . ?
C11 C12 C7 120.3(3) . . ?
N5 C13 C14 121.7(3) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C16 119.4(3) . . ?
C21 C16 C15 117.1(3) . . ?
C21 C16 C17 119.0(3) . . ?
C15 C16 C17 123.9(3) . . ?
C18 C17 C16 120.8(3) . . ?
C17 C18 C19 120.7(3) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 C22 116.3(3) . . ?
C18 C19 C22 124.2(3) . . ?
N7 C20 C19 123.3(3) . . ?
N7 C20 C21 116.8(3) . . ?
C19 C20 C21 120.0(3) . . ?
N5 C21 C16 123.1(3) . . ?
N5 C21 C20 116.9(3) . . ?
C16 C21 C20 120.0(3) . . ?
C23 C22 C19 120.2(3) . . ?
C22 C23 C24 119.3(3) . . ?
N7 C24 C23 122.7(3) . . ?
N3 C25 C26 121.7(3) . . ?
C27 C26 C25 120.2(3) . . ?
C26 C27 C28 119.4(3) . . ?
C29 C28 C27 117.5(3) . . ?
C29 C28 C36 119.0(3) . . ?
C27 C28 C36 123.5(3) . . ?
N3 C29 C28 123.0(3) . . ?
N3 C29 C30 116.0(3) . . ?
C28 C29 C30 121.0(3) . . ?
N4 C30 C34 122.8(3) . . ?
N4 C30 C29 116.0(3) . . ?
C34 C30 C29 121.2(3) . . ?
N4 C31 C32 121.8(3) . . ?
C33 C32 C31 119.8(3) . . ?
C32 C33 C34 119.2(3) . . ?
C30 C34 C33 117.8(3) . . ?
C30 C34 C35 119.2(3) . . ?
C33 C34 C35 122.9(3) . . ?
N2 C35 C36 122.9(3) . . ?
N2 C35 C34 117.5(3) . . ?
C36 C35 C34 119.5(3) . . ?
N1 C36 C35 121.4(3) . . ?
N1 C36 C28 118.6(3) . . ?
C35 C36 C28 120.0(3) . . ?
N1 C37 C38 122.0(3) . . ?
N1 C37 C39 118.6(3) . . ?
C38 C37 C39 119.4(3) . . ?
N2 C38 C37 121.4(3) . . ?
N2 C38 C42 118.3(3) . . ?
C37 C38 C42 120.3(3) . . ?
C40 C39 C37 118.0(3) . . ?
F1 C40 C39 120.1(3) . . ?
F1 C40 C41 117.4(3) . . ?
C39 C40 C41 122.4(3) . . ?
F2 C41 C42 120.1(4) . . ?
F2 C41 C40 118.1(3) . . ?
C42 C41 C40 121.8(3) . . ?
C41 C42 C38 118.1(4) . . ?
F5 C43 F3 107.9(4) . . ?
F5 C43 F4 108.9(4) . . ?
F3 C43 F4 105.0(4) . . ?
F5 C43 S4 112.2(3) . . ?
F3 C43 S4 111.0(3) . . ?
F4 C43 S4 111.5(3) . . ?
F7 C44 F6 107.7(4) . . ?
F7 C44 F8 107.5(3) . . ?
F6 C44 F8 107.2(3) . . ?
F7 C44 S3 111.6(3) . . ?
F6 C44 S3 111.9(3) . . ?
F8 C44 S3 110.8(3) . . ?
F10 C45 F11 110.7(4) . . ?
F10 C45 F9 107.7(3) . . ?
F11 C45 F9 105.8(3) . . ?
F10 C45 S2 111.4(3) . . ?
F11 C45 S2 110.1(3) . . ?
F9 C45 S2 110.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_theta_full        99999.00
_diffrn_measured_fraction_theta_full 0.0000
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.091