# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is  The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_common            'CrOTi Falzone'
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C115 H77 B2 Cl4 Cr F48 N6 O4 Ti'
_chemical_formula_weight         2782.14
_chemical_melting_point          ?
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'
Ti Ti 0.2776 0.4457 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   13.4112(3)
_cell_length_b                   18.3529(5)
_cell_length_c                   46.9774(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.4300(10)
_cell_angle_gamma                90
_cell_volume                     11562.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      26.1805
_cell_measurement_theta_min      2.2194
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            pink-orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5588
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            139961
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.19
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?
_reflns_number_gt                19058
_reflns_number_total             23703
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.725
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1684
_refine_ls_number_reflns         23703
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+36.2499P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1920
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.22346(4) 0.31074(3) 0.38300(2) 0.01401(12) Uani d . . . 1.0 . .
Ti Ti1 0.40716(4) 0.26836(3) 0.43692(2) 0.01602(13) Uani d . . . 1.0 . .
O O1 0.32823(17) 0.28950(12) 0.40745(5) 0.0180(5) Uani d . . . 1.0 . .
O O2 0.33145(18) 0.19793(13) 0.45452(5) 0.0205(5) Uani d . . . 1.0 . .
O O3 0.51584(18) 0.23175(13) 0.41757(5) 0.0211(5) Uani d . . . 1.0 . .
O O4 0.40731(19) 0.36093(13) 0.45330(5) 0.0250(5) Uani d . . . 1.0 . .
N N1 0.1043(2) 0.33539(15) 0.35620(6) 0.0169(5) Uani d . . . 1.0 . .
N N2 0.3066(2) 0.29461(15) 0.34658(6) 0.0182(6) Uani d . . . 1.0 . .
N N3 0.2744(2) 0.41599(15) 0.37780(6) 0.0178(6) Uani d . . . 1.0 . .
N N4 0.1249(2) 0.32834(15) 0.41645(6) 0.0190(6) Uani d . . . 1.0 . .
N N5 0.1685(2) 0.20500(15) 0.38668(6) 0.0181(6) Uani d . . . 1.0 . .
N N6 0.5101(2) 0.25391(16) 0.47735(6) 0.0203(6) Uani d . . . 1.0 . .
C C1 0.1173(2) 0.37998(18) 0.33360(7) 0.0178(6) Uani d . . . 1.0 . .
C C2 0.0373(3) 0.40191(19) 0.31693(8) 0.0227(7) Uani d . . . 1.0 . .
H H2 0.0473 0.4338 0.3013 0.027 Uiso calc U . R 1.0 . .
C C3 -0.0569(3) 0.37720(19) 0.32317(8) 0.0232(7) Uani d . . . 1.0 . .
H H3 -0.1124 0.392 0.3119 0.028 Uiso calc U . R 1.0 . .
C C4 -0.0701(3) 0.33091(19) 0.34584(8) 0.0225(7) Uani d . . . 1.0 . .
H H4 -0.1346 0.313 0.3502 0.027 Uiso calc U . R 1.0 . .
C C5 0.0117(2) 0.31056(18) 0.36229(7) 0.0185(7) Uani d . . . 1.0 . .
C C6 0.2242(3) 0.40516(19) 0.32721(7) 0.0207(7) Uani d . . . 1.0 . .
C C7 0.2245(3) 0.4512(2) 0.29989(8) 0.0301(8) Uani d . . . 1.0 . .
H H7A 0.1832 0.4947 0.3026 0.045 Uiso calc U . R 1.0 . .
H H7B 0.1975 0.4224 0.2841 0.045 Uiso calc U . R 1.0 . .
H H7C 0.293 0.4659 0.2956 0.045 Uiso calc U . R 1.0 . .
C C8 0.2929(2) 0.33810(19) 0.32359(7) 0.0197(7) Uani d . . . 1.0 . .
C C9 0.3426(3) 0.3234(2) 0.29823(8) 0.0267(8) Uani d . . . 1.0 . .
H H9 0.3329 0.354 0.2821 0.032 Uiso calc U . R 1.0 . .
C C10 0.4059(3) 0.2641(2) 0.29668(8) 0.0306(9) Uani d . . . 1.0 . .
H H10 0.4373 0.2522 0.2792 0.037 Uiso calc U . R 1.0 . .
C C11 0.4229(3) 0.2224(2) 0.32058(8) 0.0299(8) Uani d . . . 1.0 . .
H H11 0.4682 0.1826 0.3202 0.036 Uiso calc U . R 1.0 . .
C C12 0.3725(3) 0.2400(2) 0.34513(8) 0.0242(7) Uani d . . . 1.0 . .
H H12 0.3852 0.2121 0.3618 0.029 Uiso calc U . R 1.0 . .
C C13 0.2654(2) 0.45021(19) 0.35228(8) 0.0207(7) Uani d . . . 1.0 . .
C C14 0.2982(3) 0.5216(2) 0.34913(9) 0.0288(8) Uani d . . . 1.0 . .
H H14 0.2903 0.5458 0.3314 0.035 Uiso calc U . R 1.0 . .
C C15 0.3424(3) 0.5572(2) 0.37187(9) 0.0313(9) Uani d . . . 1.0 . .
H H15 0.363 0.6065 0.37 0.038 Uiso calc U . R 1.0 . .
C C16 0.3563(3) 0.5208(2) 0.39715(9) 0.0262(8) Uani d . . . 1.0 . .
H H16 0.3891 0.5437 0.4127 0.031 Uiso calc U . R 1.0 . .
C C17 0.3217(3) 0.45015(18) 0.39943(8) 0.0211(7) Uani d . . . 1.0 . .
H H17 0.3316 0.4248 0.4168 0.025 Uiso calc U . R 1.0 . .
C C18 0.0001(2) 0.26000(19) 0.38809(7) 0.0208(7) Uani d . . . 1.0 . .
C C19 -0.1090(3) 0.2348(2) 0.39023(9) 0.0315(9) Uani d . . . 1.0 . .
H H19A -0.1519 0.277 0.3937 0.047 Uiso calc U . R 1.0 . .
H H19B -0.1154 0.2001 0.406 0.047 Uiso calc U . R 1.0 . .
H H19C -0.1291 0.2112 0.3724 0.047 Uiso calc U . R 1.0 . .
C C20 0.0311(3) 0.30169(19) 0.41524(7) 0.0228(7) Uani d . . . 1.0 . .
C C21 -0.0326(3) 0.3086(2) 0.43832(9) 0.0346(9) Uani d . . . 1.0 . .
H H21 -0.0981 0.289 0.4374 0.042 Uiso calc U . R 1.0 . .
C C22 0.0004(3) 0.3443(3) 0.46264(9) 0.0415(11) Uani d . . . 1.0 . .
H H22 -0.0428 0.3499 0.4784 0.05 Uiso calc U . R 1.0 . .
C C23 0.0954(3) 0.3713(2) 0.46382(8) 0.0340(9) Uani d . . . 1.0 . .
H H23 0.119 0.3963 0.4803 0.041 Uiso calc U . R 1.0 . .
C C24 0.1561(3) 0.36159(19) 0.44056(7) 0.0241(7) Uani d . . . 1.0 . .
H H24 0.2227 0.379 0.4415 0.029 Uiso calc U . R 1.0 . .
C C25 0.0689(3) 0.19272(19) 0.38593(7) 0.0204(7) Uani d . . . 1.0 . .
C C26 0.0325(3) 0.1217(2) 0.38598(8) 0.0279(8) Uani d . . . 1.0 . .
H H26 -0.0372 0.1132 0.3844 0.033 Uiso calc U . R 1.0 . .
C C27 0.0974(3) 0.0638(2) 0.38825(8) 0.0308(9) Uani d . . . 1.0 . .
H H27 0.0729 0.0153 0.3879 0.037 Uiso calc U . R 1.0 . .
C C28 0.1975(3) 0.0768(2) 0.39103(8) 0.0293(8) Uani d . . . 1.0 . .
H H28 0.2432 0.0378 0.3936 0.035 Uiso calc U . R 1.0 . .
C C29 0.2304(3) 0.14808(19) 0.39000(7) 0.0233(7) Uani d . . . 1.0 . .
H H29 0.2999 0.1572 0.3917 0.028 Uiso calc U . R 1.0 . .
C C30 0.3144(3) 0.17425(17) 0.48140(7) 0.0186(7) Uani d . . . 1.0 . .
C C31 0.3929(3) 0.16787(18) 0.50098(7) 0.0203(7) Uani d . . . 1.0 . .
C C32 0.3720(3) 0.1469(2) 0.52871(8) 0.0256(8) Uani d . . . 1.0 . .
H H32 0.4251 0.1437 0.5422 0.031 Uiso calc U . R 1.0 . .
C C33 0.2754(3) 0.1305(2) 0.53733(7) 0.0252(8) Uani d . . . 1.0 . .
C C34 0.1995(3) 0.13545(19) 0.51721(7) 0.0234(7) Uani d . . . 1.0 . .
H H34 0.1334 0.1235 0.5227 0.028 Uiso calc U . R 1.0 . .
C C35 0.2168(3) 0.15731(18) 0.48920(7) 0.0201(7) Uani d . . . 1.0 . .
C C36 0.4984(3) 0.18242(19) 0.49175(8) 0.0230(7) Uani d . . . 1.0 . .
H H36A 0.5429 0.1809 0.5087 0.028 Uiso calc U . R 1.0 . .
H H36B 0.5196 0.1433 0.4786 0.028 Uiso calc U . R 1.0 . .
C C37 0.2545(3) 0.1089(3) 0.56765(8) 0.0377(10) Uani d . . . 1.0 . .
H H37A 0.1822 0.1058 0.5704 0.057 Uiso calc U . R 1.0 . .
H H37B 0.2826 0.1454 0.5806 0.057 Uiso calc U . R 1.0 . .
H H37C 0.2848 0.0614 0.5716 0.057 Uiso calc U . R 1.0 . .
C C38 0.1338(3) 0.1625(2) 0.46756(8) 0.0261(8) Uani d . . . 1.0 . .
H H38A 0.1374 0.2096 0.4578 0.039 Uiso calc U . R 1.0 . .
H H38B 0.0694 0.1582 0.4772 0.039 Uiso calc U . R 1.0 . .
H H38C 0.1404 0.1231 0.4536 0.039 Uiso calc U . R 1.0 . .
C C39 0.5989(2) 0.19265(19) 0.42367(7) 0.0199(7) Uani d . . . 1.0 . .
C C40 0.6522(3) 0.20518(19) 0.44894(8) 0.0221(7) Uani d . . . 1.0 . .
C C41 0.7371(3) 0.1641(2) 0.45466(8) 0.0245(7) Uani d . . . 1.0 . .
H H41 0.7737 0.1727 0.4717 0.029 Uiso calc U . R 1.0 . .
C C42 0.7694(3) 0.1107(2) 0.43592(8) 0.0249(8) Uani d . . . 1.0 . .
C C43 0.7153(3) 0.09893(19) 0.41100(7) 0.0214(7) Uani d . . . 1.0 . .
H H43 0.7371 0.0625 0.3981 0.026 Uiso calc U . R 1.0 . .
C C44 0.6296(3) 0.13912(19) 0.40438(7) 0.0204(7) Uani d . . . 1.0 . .
C C45 0.6165(3) 0.2635(2) 0.46897(8) 0.0256(8) Uani d . . . 1.0 . .
H H45A 0.6588 0.2631 0.4863 0.031 Uiso calc U . R 1.0 . .
H H45B 0.6243 0.3117 0.4597 0.031 Uiso calc U . R 1.0 . .
C C46 0.8617(3) 0.0656(2) 0.44228(9) 0.0318(9) Uani d . . . 1.0 . .
H H46A 0.8469 0.0303 0.4573 0.048 Uiso calc U . R 1.0 . .
H H46B 0.9159 0.0977 0.4486 0.048 Uiso calc U . R 1.0 . .
H H46C 0.8819 0.0396 0.425 0.048 Uiso calc U . R 1.0 . .
C C47 0.5698(3) 0.1253(2) 0.37775(7) 0.0246(7) Uani d . . . 1.0 . .
H H47A 0.5702 0.1691 0.3658 0.037 Uiso calc U . R 1.0 . .
H H47B 0.501 0.1133 0.3828 0.037 Uiso calc U . R 1.0 . .
H H47C 0.5992 0.0845 0.3673 0.037 Uiso calc U . R 1.0 . .
C C48 0.4600(3) 0.3816(2) 0.47843(8) 0.0274(8) Uani d . . . 1.0 . .
H H48A 0.4205 0.4175 0.4893 0.033 Uiso calc U . R 1.0 . .
H H48B 0.5243 0.4044 0.4733 0.033 Uiso calc U . R 1.0 . .
C C49 0.4784(3) 0.3145(2) 0.49632(8) 0.0263(8) Uani d . . . 1.0 . .
H H49A 0.531 0.3245 0.5107 0.032 Uiso calc U . R 1.0 . .
H H49B 0.4166 0.3008 0.5064 0.032 Uiso calc U . R 1.0 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cr1 0.0148(3) 0.0122(2) 0.0151(2) -0.00194(19) -0.00188(19) 0.00047(18)
Ti1 0.0171(3) 0.0138(3) 0.0172(3) -0.0014(2) -0.0032(2) -0.0013(2)
O1 0.0184(12) 0.0158(11) 0.0199(11) -0.0014(9) -0.0025(9) 0.0001(9)
O2 0.0226(12) 0.0223(12) 0.0166(11) -0.0050(10) -0.0031(9) 0.0009(9)
O3 0.0191(12) 0.0212(12) 0.0229(12) 0.0023(9) -0.0014(10) 0.0021(9)
O4 0.0311(14) 0.0175(12) 0.0262(13) 0.0005(10) -0.0093(11) -0.0061(10)
N1 0.0180(14) 0.0141(13) 0.0186(13) -0.0022(10) -0.0011(11) 0.0009(10)
N2 0.0169(14) 0.0195(14) 0.0183(13) -0.0041(11) -0.0007(11) 0.0005(11)
N3 0.0165(14) 0.0145(13) 0.0226(14) -0.0021(11) -0.0017(11) 0.0008(11)
N4 0.0222(15) 0.0148(13) 0.0199(13) 0.0002(11) -0.0006(11) 0.0023(11)
N5 0.0224(15) 0.0155(13) 0.0164(13) -0.0029(11) -0.0023(11) 0.0006(10)
N6 0.0205(15) 0.0195(14) 0.0208(14) -0.0030(11) -0.0045(11) -0.0036(11)
C1 0.0189(17) 0.0161(16) 0.0184(15) -0.0011(13) -0.0015(13) -0.0004(12)
C2 0.0249(18) 0.0177(17) 0.0256(17) -0.0012(14) -0.0041(14) 0.0035(13)
C3 0.0203(18) 0.0224(17) 0.0269(18) 0.0040(14) -0.0083(14) -0.0014(14)
C4 0.0151(16) 0.0233(18) 0.0290(18) -0.0003(13) -0.0012(14) -0.0014(14)
C5 0.0166(16) 0.0176(16) 0.0212(16) -0.0018(12) -0.0007(13) -0.0015(13)
C6 0.0207(17) 0.0199(17) 0.0216(16) -0.0055(13) -0.0023(13) 0.0065(13)
C7 0.030(2) 0.031(2) 0.0293(19) -0.0081(16) -0.0050(16) 0.0141(16)
C8 0.0133(16) 0.0252(17) 0.0205(16) -0.0079(13) -0.0022(13) 0.0015(13)
C9 0.0202(18) 0.040(2) 0.0194(16) -0.0095(16) -0.0017(14) 0.0020(15)
C10 0.0234(19) 0.048(2) 0.0202(17) -0.0050(17) 0.0035(15) -0.0076(16)
C11 0.0252(19) 0.036(2) 0.0283(19) 0.0032(16) 0.0007(15) -0.0086(16)
C12 0.0227(18) 0.0280(19) 0.0219(17) 0.0011(14) -0.0021(14) -0.0023(14)
C13 0.0153(16) 0.0184(17) 0.0283(18) -0.0035(13) -0.0025(14) 0.0054(13)
C14 0.0246(19) 0.0214(18) 0.040(2) -0.0040(15) -0.0045(16) 0.0108(16)
C15 0.029(2) 0.0154(17) 0.050(2) -0.0048(15) -0.0022(18) 0.0000(16)
C16 0.0211(18) 0.0181(17) 0.039(2) -0.0028(14) -0.0052(15) -0.0065(15)
C17 0.0199(17) 0.0175(16) 0.0259(17) -0.0008(13) -0.0037(14) -0.0024(13)
C18 0.0160(17) 0.0228(17) 0.0236(17) -0.0037(13) 0.0008(13) 0.0041(13)
C19 0.0210(19) 0.037(2) 0.036(2) -0.0082(16) 0.0003(16) 0.0073(17)
C20 0.0238(18) 0.0215(17) 0.0230(17) 0.0019(14) 0.0010(14) 0.0033(14)
C21 0.028(2) 0.043(2) 0.032(2) -0.0014(17) 0.0092(17) -0.0003(18)
C22 0.042(3) 0.051(3) 0.031(2) 0.006(2) 0.0152(19) -0.0062(19)
C23 0.045(2) 0.034(2) 0.0239(18) 0.0024(18) 0.0046(17) -0.0078(16)
C24 0.0294(19) 0.0212(17) 0.0216(17) 0.0007(14) -0.0011(14) -0.0013(13)
C25 0.0217(17) 0.0206(17) 0.0188(15) -0.0053(13) -0.0016(13) 0.0030(13)
C26 0.028(2) 0.0276(19) 0.0277(18) -0.0129(16) -0.0049(15) 0.0035(15)
C27 0.046(2) 0.0175(18) 0.0293(19) -0.0100(16) -0.0040(17) 0.0017(14)
C28 0.042(2) 0.0170(17) 0.0284(18) 0.0010(16) -0.0029(16) -0.0007(14)
C29 0.0289(19) 0.0186(17) 0.0222(16) -0.0006(14) -0.0018(14) 0.0005(13)
C30 0.0247(18) 0.0133(15) 0.0177(15) -0.0017(13) -0.0012(13) 0.0000(12)
C31 0.0229(18) 0.0168(16) 0.0210(16) 0.0026(13) -0.0020(13) 0.0001(13)
C32 0.033(2) 0.0230(18) 0.0204(17) 0.0016(15) -0.0057(15) 0.0022(14)
C33 0.033(2) 0.0237(18) 0.0189(16) -0.0009(15) -0.0020(15) 0.0017(14)
C34 0.0259(19) 0.0199(17) 0.0245(17) -0.0011(14) 0.0048(14) 0.0008(14)
C35 0.0238(18) 0.0156(16) 0.0209(16) -0.0002(13) -0.0021(14) -0.0005(13)
C36 0.0243(18) 0.0213(17) 0.0233(17) 0.0013(14) -0.0057(14) -0.0005(14)
C37 0.042(2) 0.048(3) 0.0226(19) -0.006(2) -0.0007(17) 0.0076(18)
C38 0.0231(19) 0.0291(19) 0.0262(18) -0.0076(15) -0.0030(15) 0.0068(15)
C39 0.0159(16) 0.0195(16) 0.0243(17) -0.0021(13) 0.0010(13) 0.0056(13)
C40 0.0159(16) 0.0239(18) 0.0265(17) -0.0058(13) 0.0010(14) 0.0025(14)
C41 0.0156(17) 0.0302(19) 0.0277(18) -0.0054(14) -0.0038(14) 0.0044(15)
C42 0.0172(17) 0.0284(19) 0.0293(18) -0.0008(14) 0.0030(14) 0.0093(15)
C43 0.0172(17) 0.0199(17) 0.0271(17) -0.0022(13) 0.0061(14) 0.0051(14)
C44 0.0188(17) 0.0209(17) 0.0215(16) -0.0017(13) 0.0026(13) 0.0062(13)
C45 0.0209(18) 0.0256(19) 0.0303(19) -0.0060(14) -0.0071(15) -0.0025(15)
C46 0.0202(19) 0.039(2) 0.036(2) 0.0047(16) -0.0018(16) 0.0059(17)
C47 0.0259(19) 0.0269(19) 0.0210(17) 0.0070(15) 0.0005(14) 0.0027(14)
C48 0.034(2) 0.0199(18) 0.0278(18) -0.0025(15) -0.0083(16) -0.0085(14)
C49 0.029(2) 0.0265(19) 0.0235(17) -0.0026(15) -0.0069(15) -0.0083(14)

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 O1 . 1.850(2) ?
Cr1 N1 . 2.076(3) ?
Cr1 N2 . 2.070(3) ?
Cr1 N3 . 2.064(3) ?
Cr1 N4 . 2.086(3) ?
Cr1 N5 . 2.084(3) ?
Ti1 O1 . 1.779(2) ?
Ti1 O2 . 1.843(2) ?
Ti1 O3 . 1.850(2) ?
Ti1 O4 . 1.865(2) ?
Ti1 N6 . 2.355(3) ?
O2 C30 . 1.356(4) ?
O3 C39 . 1.354(4) ?
O4 C48 . 1.423(4) ?
N1 C1 . 1.353(4) ?
N1 C5 . 1.356(4) ?
N2 C8 . 1.354(4) ?
N2 C12 . 1.339(5) ?
N3 C13 . 1.358(4) ?
N3 C17 . 1.349(4) ?
N4 C20 . 1.351(5) ?
N4 C24 . 1.350(5) ?
N5 C25 . 1.355(5) ?
N5 C29 . 1.343(5) ?
N6 C36 . 1.485(4) ?
N6 C45 . 1.493(5) ?
N6 C49 . 1.490(4) ?
C1 C2 . 1.383(5) ?
C1 C6 . 1.538(5) ?
C2 H2 . 0.95 ?
C2 C3 . 1.376(5) ?
C3 H3 . 0.95 ?
C3 C4 . 1.375(5) ?
C4 H4 . 0.95 ?
C4 C5 . 1.388(5) ?
C5 C18 . 1.535(5) ?
C6 C7 . 1.536(5) ?
C6 C8 . 1.548(5) ?
C6 C13 . 1.538(5) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.396(5) ?
C9 H9 . 0.95 ?
C9 C10 . 1.382(6) ?
C10 H10 . 0.95 ?
C10 C11 . 1.377(6) ?
C11 H11 . 0.95 ?
C11 C12 . 1.380(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.389(5) ?
C14 H14 . 0.95 ?
C14 C15 . 1.382(6) ?
C15 H15 . 0.95 ?
C15 C16 . 1.374(6) ?
C16 H16 . 0.95 ?
C16 C17 . 1.381(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.538(5) ?
C18 C20 . 1.542(5) ?
C18 C25 . 1.546(5) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.391(5) ?
C21 H21 . 0.95 ?
C21 C22 . 1.386(6) ?
C22 H22 . 0.95 ?
C22 C23 . 1.368(7) ?
C23 H23 . 0.95 ?
C23 C24 . 1.379(5) ?
C24 H24 . 0.95 ?
C25 C26 . 1.391(5) ?
C26 H26 . 0.95 ?
C26 C27 . 1.378(6) ?
C27 H27 . 0.95 ?
C27 C28 . 1.369(6) ?
C28 H28 . 0.95 ?
C28 C29 . 1.381(5) ?
C29 H29 . 0.95 ?
C30 C31 . 1.398(5) ?
C30 C35 . 1.397(5) ?
C31 C32 . 1.389(5) ?
C31 C36 . 1.507(5) ?
C32 H32 . 0.95 ?
C32 C33 . 1.393(5) ?
C33 C34 . 1.387(5) ?
C33 C37 . 1.507(5) ?
C34 H34 . 0.95 ?
C34 C35 . 1.397(5) ?
C35 C38 . 1.505(5) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C40 . 1.400(5) ?
C39 C44 . 1.401(5) ?
C40 C41 . 1.390(5) ?
C40 C45 . 1.506(5) ?
C41 H41 . 0.95 ?
C41 C42 . 1.388(5) ?
C42 C43 . 1.390(5) ?
C42 C46 . 1.518(5) ?
C43 H43 . 0.95 ?
C43 C44 . 1.398(5) ?
C44 C47 . 1.503(5) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C48 C49 . 1.509(5) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cr1 N1 . . 178.90(11) ?
O1 Cr1 N2 . . 94.13(11) ?
O1 Cr1 N3 . . 91.17(11) ?
O1 Cr1 N4 . . 92.71(11) ?
O1 Cr1 N5 . . 91.13(11) ?
N1 Cr1 N4 . . 86.23(11) ?
N1 Cr1 N5 . . 88.98(11) ?
N2 Cr1 N1 . . 86.94(11) ?
N2 Cr1 N4 . . 173.12(11) ?
N2 Cr1 N5 . . 97.38(11) ?
N3 Cr1 N1 . . 88.74(11) ?
N3 Cr1 N2 . . 81.69(11) ?
N3 Cr1 N4 . . 98.98(11) ?
N3 Cr1 N5 . . 177.57(11) ?
N5 Cr1 N4 . . 81.67(11) ?
O1 Ti1 O2 . . 100.11(11) ?
O1 Ti1 O3 . . 99.40(11) ?
O1 Ti1 O4 . . 96.96(11) ?
O1 Ti1 N6 . . 173.72(11) ?
O2 Ti1 O3 . . 113.86(11) ?
O2 Ti1 O4 . . 116.91(11) ?
O2 Ti1 N6 . . 83.16(10) ?
O3 Ti1 O4 . . 122.35(12) ?
O3 Ti1 N6 . . 84.02(10) ?
O4 Ti1 N6 . . 76.77(11) ?
Ti1 O1 Cr1 . . 166.88(14) ?
C30 O2 Ti1 . . 137.7(2) ?
C39 O3 Ti1 . . 137.6(2) ?
C48 O4 Ti1 . . 125.7(2) ?
C1 N1 Cr1 . . 120.3(2) ?
C1 N1 C5 . . 119.5(3) ?
C5 N1 Cr1 . . 120.1(2) ?
C8 N2 Cr1 . . 120.3(2) ?
C12 N2 Cr1 . . 120.6(2) ?
C12 N2 C8 . . 119.1(3) ?
C13 N3 Cr1 . . 120.7(2) ?
C17 N3 Cr1 . . 120.0(2) ?
C17 N3 C13 . . 119.2(3) ?
C20 N4 Cr1 . . 120.5(2) ?
C24 N4 Cr1 . . 120.5(2) ?
C24 N4 C20 . . 118.8(3) ?
C25 N5 Cr1 . . 120.1(2) ?
C29 N5 Cr1 . . 121.0(2) ?
C29 N5 C25 . . 118.8(3) ?
C36 N6 Ti1 . . 113.8(2) ?
C36 N6 C45 . . 109.2(3) ?
C36 N6 C49 . . 110.8(3) ?
C45 N6 Ti1 . . 109.3(2) ?
C49 N6 Ti1 . . 103.3(2) ?
C49 N6 C45 . . 110.3(3) ?
N1 C1 C2 . . 121.1(3) ?
N1 C1 C6 . . 117.4(3) ?
C2 C1 C6 . . 121.5(3) ?
C1 C2 H2 . . 120.2 ?
C3 C2 C1 . . 119.5(3) ?
C3 C2 H2 . . 120.2 ?
C2 C3 H3 . . 120.3 ?
C4 C3 C2 . . 119.5(3) ?
C4 C3 H3 . . 120.3 ?
C3 C4 H4 . . 120.2 ?
C3 C4 C5 . . 119.5(3) ?
C5 C4 H4 . . 120.2 ?
N1 C5 C4 . . 120.9(3) ?
N1 C5 C18 . . 117.9(3) ?
C4 C5 C18 . . 121.2(3) ?
C1 C6 C8 . . 109.8(3) ?
C1 C6 C13 . . 110.0(3) ?
C7 C6 C1 . . 109.7(3) ?
C7 C6 C8 . . 109.9(3) ?
C7 C6 C13 . . 109.9(3) ?
C13 C6 C8 . . 107.5(3) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N2 C8 C6 . . 117.3(3) ?
N2 C8 C9 . . 120.3(3) ?
C9 C8 C6 . . 122.4(3) ?
C8 C9 H9 . . 120.2 ?
C10 C9 C8 . . 119.6(3) ?
C10 C9 H9 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
C11 C10 C9 . . 119.6(3) ?
C11 C10 H10 . . 120.2 ?
C10 C11 H11 . . 120.9 ?
C10 C11 C12 . . 118.2(4) ?
C12 C11 H11 . . 120.9 ?
N2 C12 C11 . . 123.1(3) ?
N2 C12 H12 . . 118.5 ?
C11 C12 H12 . . 118.5 ?
N3 C13 C6 . . 117.1(3) ?
N3 C13 C14 . . 120.3(3) ?
C14 C13 C6 . . 122.5(3) ?
C13 C14 H14 . . 120.1 ?
C15 C14 C13 . . 119.9(4) ?
C15 C14 H14 . . 120.1 ?
C14 C15 H15 . . 120.3 ?
C16 C15 C14 . . 119.5(3) ?
C16 C15 H15 . . 120.3 ?
C15 C16 H16 . . 120.7 ?
C15 C16 C17 . . 118.7(3) ?
C17 C16 H16 . . 120.7 ?
N3 C17 C16 . . 122.3(3) ?
N3 C17 H17 . . 118.9 ?
C16 C17 H17 . . 118.9 ?
C5 C18 C19 . . 109.6(3) ?
C5 C18 C20 . . 108.9(3) ?
C5 C18 C25 . . 111.5(3) ?
C19 C18 C20 . . 110.2(3) ?
C19 C18 C25 . . 109.4(3) ?
C20 C18 C25 . . 107.0(3) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N4 C20 C18 . . 117.4(3) ?
N4 C20 C21 . . 120.8(3) ?
C21 C20 C18 . . 121.8(3) ?
C20 C21 H21 . . 120.3 ?
C22 C21 C20 . . 119.4(4) ?
C22 C21 H21 . . 120.3 ?
C21 C22 H22 . . 120.1 ?
C23 C22 C21 . . 119.7(4) ?
C23 C22 H22 . . 120.1 ?
C22 C23 H23 . . 120.8 ?
C22 C23 C24 . . 118.4(4) ?
C24 C23 H23 . . 120.8 ?
N4 C24 C23 . . 122.9(4) ?
N4 C24 H24 . . 118.6 ?
C23 C24 H24 . . 118.6 ?
N5 C25 C18 . . 117.0(3) ?
N5 C25 C26 . . 120.1(3) ?
C26 C25 C18 . . 122.6(3) ?
C25 C26 H26 . . 120.0 ?
C27 C26 C25 . . 120.1(4) ?
C27 C26 H26 . . 120.0 ?
C26 C27 H27 . . 120.3 ?
C28 C27 C26 . . 119.4(3) ?
C28 C27 H27 . . 120.3 ?
C27 C28 H28 . . 120.8 ?
C27 C28 C29 . . 118.4(4) ?
C29 C28 H28 . . 120.8 ?
N5 C29 C28 . . 122.9(4) ?
N5 C29 H29 . . 118.5 ?
C28 C29 H29 . . 118.5 ?
O2 C30 C31 . . 120.5(3) ?
O2 C30 C35 . . 118.7(3) ?
C35 C30 C31 . . 120.8(3) ?
C30 C31 C36 . . 120.0(3) ?
C32 C31 C30 . . 119.0(3) ?
C32 C31 C36 . . 121.0(3) ?
C31 C32 H32 . . 119.1 ?
C31 C32 C33 . . 121.8(3) ?
C33 C32 H32 . . 119.1 ?
C32 C33 C37 . . 120.8(3) ?
C34 C33 C32 . . 117.8(3) ?
C34 C33 C37 . . 121.3(4) ?
C33 C34 H34 . . 118.8 ?
C33 C34 C35 . . 122.3(3) ?
C35 C34 H34 . . 118.8 ?
C30 C35 C38 . . 119.9(3) ?
C34 C35 C30 . . 118.3(3) ?
C34 C35 C38 . . 121.8(3) ?
N6 C36 C31 . . 113.0(3) ?
N6 C36 H36A . . 109.0 ?
N6 C36 H36B . . 109.0 ?
C31 C36 H36A . . 109.0 ?
C31 C36 H36B . . 109.0 ?
H36A C36 H36B . . 107.8 ?
C33 C37 H37A . . 109.5 ?
C33 C37 H37B . . 109.5 ?
C33 C37 H37C . . 109.5 ?
H37A C37 H37B . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38B . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
O3 C39 C40 . . 120.4(3) ?
O3 C39 C44 . . 118.7(3) ?
C40 C39 C44 . . 120.9(3) ?
C39 C40 C45 . . 118.9(3) ?
C41 C40 C39 . . 119.2(3) ?
C41 C40 C45 . . 121.9(3) ?
C40 C41 H41 . . 119.4 ?
C42 C41 C40 . . 121.2(3) ?
C42 C41 H41 . . 119.4 ?
C41 C42 C43 . . 118.7(3) ?
C41 C42 C46 . . 121.2(3) ?
C43 C42 C46 . . 120.0(3) ?
C42 C43 H43 . . 119.1 ?
C42 C43 C44 . . 121.9(3) ?
C44 C43 H43 . . 119.1 ?
C39 C44 C47 . . 119.9(3) ?
C43 C44 C39 . . 118.1(3) ?
C43 C44 C47 . . 121.9(3) ?
N6 C45 C40 . . 112.9(3) ?
N6 C45 H45A . . 109.0 ?
N6 C45 H45B . . 109.0 ?
C40 C45 H45A . . 109.0 ?
C40 C45 H45B . . 109.0 ?
H45A C45 H45B . . 107.8 ?
C42 C46 H46A . . 109.5 ?
C42 C46 H46B . . 109.5 ?
C42 C46 H46C . . 109.5 ?
H46A C46 H46B . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C44 C47 H47A . . 109.5 ?
C44 C47 H47B . . 109.5 ?
C44 C47 H47C . . 109.5 ?
H47A C47 H47B . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
O4 C48 H48A . . 109.9 ?
O4 C48 H48B . . 109.9 ?
O4 C48 C49 . . 108.8(3) ?
H48A C48 H48B . . 108.3 ?
C49 C48 H48A . . 109.9 ?
C49 C48 H48B . . 109.9 ?
N6 C49 C48 . . 108.8(3) ?
N6 C49 H49A . . 109.9 ?
N6 C49 H49B . . 109.9 ?
C48 C49 H49A . . 109.9 ?
C48 C49 H49B . . 109.9 ?
H49A C49 H49B . . 108.3 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cr1 N1 C1 C2 . . . . -174.5(2) ?
Cr1 N1 C1 C6 . . . . 5.6(4) ?
Cr1 N1 C5 C4 . . . . 175.2(2) ?
Cr1 N1 C5 C18 . . . . -4.2(4) ?
Cr1 N2 C8 C6 . . . . 7.9(4) ?
Cr1 N2 C8 C9 . . . . -174.4(2) ?
Cr1 N2 C12 C11 . . . . 173.6(3) ?
Cr1 N3 C13 C6 . . . . -4.9(4) ?
Cr1 N3 C13 C14 . . . . 178.8(3) ?
Cr1 N3 C17 C16 . . . . -179.3(3) ?
Cr1 N4 C20 C18 . . . . -1.5(4) ?
Cr1 N4 C20 C21 . . . . 175.3(3) ?
Cr1 N4 C24 C23 . . . . -176.7(3) ?
Cr1 N5 C25 C18 . . . . -11.4(4) ?
Cr1 N5 C25 C26 . . . . 174.6(3) ?
Cr1 N5 C29 C28 . . . . -176.5(3) ?
Ti1 O2 C30 C31 . . . . -41.1(5) ?
Ti1 O2 C30 C35 . . . . 138.0(3) ?
Ti1 O3 C39 C40 . . . . -39.1(5) ?
Ti1 O3 C39 C44 . . . . 140.3(3) ?
Ti1 O4 C48 C49 . . . . -24.0(4) ?
Ti1 N6 C36 C31 . . . . -57.6(3) ?
Ti1 N6 C45 C40 . . . . -65.2(3) ?
Ti1 N6 C49 C48 . . . . -39.9(3) ?
O1 Ti1 O2 C30 . . . . -147.9(3) ?
O1 Ti1 O3 C39 . . . . -165.3(3) ?
O1 Ti1 O4 C48 . . . . -179.2(3) ?
O2 Ti1 O1 Cr1 . . . . 43.2(6) ?
O2 Ti1 O3 C39 . . . . -59.8(3) ?
O2 Ti1 O4 C48 . . . . 75.8(3) ?
O2 C30 C31 C32 . . . . 176.8(3) ?
O2 C30 C31 C36 . . . . -4.2(5) ?
O2 C30 C35 C34 . . . . -177.8(3) ?
O2 C30 C35 C38 . . . . 2.6(5) ?
O3 Ti1 O1 Cr1 . . . . 159.7(6) ?
O3 Ti1 O2 C30 . . . . 107.1(3) ?
O3 Ti1 O4 C48 . . . . -73.4(3) ?
O3 C39 C40 C41 . . . . 179.9(3) ?
O3 C39 C40 C45 . . . . -0.9(5) ?
O3 C39 C44 C43 . . . . -179.7(3) ?
O3 C39 C44 C47 . . . . -0.9(5) ?
O4 Ti1 O1 Cr1 . . . . -75.8(6) ?
O4 Ti1 O2 C30 . . . . -44.7(4) ?
O4 Ti1 O3 C39 . . . . 90.2(3) ?
O4 C48 C49 N6 . . . . 42.9(4) ?
N1 C1 C2 C3 . . . . -0.9(5) ?
N1 C1 C6 C7 . . . . 176.5(3) ?
N1 C1 C6 C8 . . . . 55.7(4) ?
N1 C1 C6 C13 . . . . -62.5(4) ?
N1 C5 C18 C19 . . . . -176.8(3) ?
N1 C5 C18 C20 . . . . 62.5(4) ?
N1 C5 C18 C25 . . . . -55.5(4) ?
N2 Cr1 O1 Ti1 . . . . -167.4(6) ?
N2 C8 C9 C10 . . . . 0.0(5) ?
N3 Cr1 O1 Ti1 . . . . 110.9(6) ?
N3 C13 C14 C15 . . . . 1.7(6) ?
N4 Cr1 O1 Ti1 . . . . 11.8(6) ?
N4 C20 C21 C22 . . . . 1.0(6) ?
N5 Cr1 O1 Ti1 . . . . -69.9(6) ?
N5 C25 C26 C27 . . . . 3.3(5) ?
N6 Ti1 O2 C30 . . . . 26.7(3) ?
N6 Ti1 O3 C39 . . . . 20.0(3) ?
N6 Ti1 O4 C48 . . . . 0.6(3) ?
C1 N1 C5 C4 . . . . -0.7(5) ?
C1 N1 C5 C18 . . . . 179.9(3) ?
C1 C2 C3 C4 . . . . -0.2(5) ?
C1 C6 C8 N2 . . . . -63.9(4) ?
C1 C6 C8 C9 . . . . 118.4(3) ?
C1 C6 C13 N3 . . . . 62.1(4) ?
C1 C6 C13 C14 . . . . -121.7(4) ?
C2 C1 C6 C7 . . . . -3.4(5) ?
C2 C1 C6 C8 . . . . -124.3(3) ?
C2 C1 C6 C13 . . . . 117.6(3) ?
C2 C3 C4 C5 . . . . 0.8(5) ?
C3 C4 C5 N1 . . . . -0.4(5) ?
C3 C4 C5 C18 . . . . 179.0(3) ?
C4 C5 C18 C19 . . . . 3.8(5) ?
C4 C5 C18 C20 . . . . -116.9(3) ?
C4 C5 C18 C25 . . . . 125.1(3) ?
C5 N1 C1 C2 . . . . 1.3(5) ?
C5 N1 C1 C6 . . . . -178.6(3) ?
C5 C18 C20 N4 . . . . -58.8(4) ?
C5 C18 C20 C21 . . . . 124.5(4) ?
C5 C18 C25 N5 . . . . 64.8(4) ?
C5 C18 C25 C26 . . . . -121.3(4) ?
C6 C1 C2 C3 . . . . 179.1(3) ?
C6 C8 C9 C10 . . . . 177.6(3) ?
C6 C13 C14 C15 . . . . -174.4(3) ?
C7 C6 C8 N2 . . . . 175.4(3) ?
C7 C6 C8 C9 . . . . -2.3(4) ?
C7 C6 C13 N3 . . . . -177.0(3) ?
C7 C6 C13 C14 . . . . -0.8(5) ?
C8 N2 C12 C11 . . . . -4.6(5) ?
C8 C6 C13 N3 . . . . -57.5(4) ?
C8 C6 C13 C14 . . . . 118.8(4) ?
C8 C9 C10 C11 . . . . -3.2(6) ?
C9 C10 C11 C12 . . . . 2.5(6) ?
C10 C11 C12 N2 . . . . 1.4(6) ?
C12 N2 C8 C6 . . . . -173.9(3) ?
C12 N2 C8 C9 . . . . 3.8(5) ?
C13 N3 C17 C16 . . . . 4.1(5) ?
C13 C6 C8 N2 . . . . 55.8(4) ?
C13 C6 C8 C9 . . . . -121.9(3) ?
C13 C14 C15 C16 . . . . 2.0(6) ?
C14 C15 C16 C17 . . . . -2.7(6) ?
C15 C16 C17 N3 . . . . -0.4(5) ?
C17 N3 C13 C6 . . . . 171.6(3) ?
C17 N3 C13 C14 . . . . -4.7(5) ?
C18 C20 C21 C22 . . . . 177.6(4) ?
C18 C25 C26 C27 . . . . -170.4(3) ?
C19 C18 C20 N4 . . . . -179.1(3) ?
C19 C18 C20 C21 . . . . 4.2(5) ?
C19 C18 C25 N5 . . . . -173.7(3) ?
C19 C18 C25 C26 . . . . 0.1(5) ?
C20 N4 C24 C23 . . . . -1.8(5) ?
C20 C18 C25 N5 . . . . -54.3(4) ?
C20 C18 C25 C26 . . . . 119.6(4) ?
C20 C21 C22 C23 . . . . -0.9(7) ?
C21 C22 C23 C24 . . . . -0.5(7) ?
C22 C23 C24 N4 . . . . 1.9(6) ?
C24 N4 C20 C18 . . . . -176.4(3) ?
C24 N4 C20 C21 . . . . 0.3(5) ?
C25 N5 C29 C28 . . . . 3.9(5) ?
C25 C18 C20 N4 . . . . 61.9(4) ?
C25 C18 C20 C21 . . . . -114.8(4) ?
C25 C26 C27 C28 . . . . 1.3(6) ?
C26 C27 C28 C29 . . . . -3.2(6) ?
C27 C28 C29 N5 . . . . 0.6(6) ?
C29 N5 C25 C18 . . . . 168.2(3) ?
C29 N5 C25 C26 . . . . -5.8(5) ?
C30 C31 C32 C33 . . . . 1.5(5) ?
C30 C31 C36 N6 . . . . 52.3(4) ?
C31 C30 C35 C34 . . . . 1.4(5) ?
C31 C30 C35 C38 . . . . -178.3(3) ?
C31 C32 C33 C34 . . . . 0.2(5) ?
C31 C32 C33 C37 . . . . -179.2(4) ?
C32 C31 C36 N6 . . . . -128.7(3) ?
C32 C33 C34 C35 . . . . -1.2(5) ?
C33 C34 C35 C30 . . . . 0.4(5) ?
C33 C34 C35 C38 . . . . -179.9(3) ?
C35 C30 C31 C32 . . . . -2.3(5) ?
C35 C30 C31 C36 . . . . 176.7(3) ?
C36 N6 C45 C40 . . . . 59.9(4) ?
C36 N6 C49 C48 . . . . -162.1(3) ?
C36 C31 C32 C33 . . . . -177.5(3) ?
C37 C33 C34 C35 . . . . 178.2(4) ?
C39 C40 C41 C42 . . . . -0.5(5) ?
C39 C40 C45 N6 . . . . 54.6(4) ?
C40 C39 C44 C43 . . . . -0.4(5) ?
C40 C39 C44 C47 . . . . 178.4(3) ?
C40 C41 C42 C43 . . . . 0.2(5) ?
C40 C41 C42 C46 . . . . -179.6(3) ?
C41 C40 C45 N6 . . . . -126.2(3) ?
C41 C42 C43 C44 . . . . 0.0(5) ?
C42 C43 C44 C39 . . . . 0.1(5) ?
C42 C43 C44 C47 . . . . -178.7(3) ?
C44 C39 C40 C41 . . . . 0.5(5) ?
C44 C39 C40 C45 . . . . 179.8(3) ?
C45 N6 C36 C31 . . . . -179.9(3) ?
C45 N6 C49 C48 . . . . 76.8(4) ?
C45 C40 C41 C42 . . . . -179.7(3) ?
C46 C42 C43 C44 . . . . 179.8(3) ?
C49 N6 C36 C31 . . . . 58.3(4) ?
C49 N6 C45 C40 . . . . -178.1(3) ?

_shelx_res_file                  
;
TITL rds031_0m in P2(1)/n
CELL 0.71073 13.4112 18.3529 46.9774 90 90.43 90
ZERR 4 0.0003 0.0005 0.0011 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z

SFAC C H N O Ti Cr F B Cl
UNIT 460 308 24 16 4 4 192 8 16
DFIX 1.34 0.01 F46A C113 F47A C113 F48A C113
DFIX 1.74 0.005 Cl4T C2S Cl4S C2S
DFIX 1.74 0.005 Cl2S C1S Cl1S C1S
DFIX 1.74 0.008 Cl2S C1T Cl1S C1T
SADI 0.01 F17 C73 F18 C73 F16 C73
DANG 2.145 0.005 F46A F47A F47A F48A F48A F46A
DELU F47A
DELU 0.005 0.005 C1S C1T
SIMU 0.005 0.02 1.9 C1S C1T
ISOR 0.005 0.008 F46A F48A
ISOR 0.005 0.004 F47A

L.S. 12
PLAN  -10 0 0
TEMP -163
HTAB
BOND $H
CONF
acta 50
fmap 2
OMIT 0 0 2
REM <HKL>C:/frames/rsommer/rds031/work/rds031_0m.hkl</HKL>

WGHT    0.090400   36.249901
FVAR       0.05108   0.84500   0.41470   0.74272
CR1   6    0.223463    0.310740    0.382998    11.00000    0.01476    0.01218 =
         0.01507    0.00047   -0.00188   -0.00194
TI1   5    0.407159    0.268360    0.436922    11.00000    0.01708    0.01377 =
         0.01715   -0.00126   -0.00320   -0.00142
O1    4    0.328231    0.289499    0.407455    11.00000    0.01836    0.01584 =
         0.01992    0.00010   -0.00249   -0.00137
O2    4    0.331455    0.197934    0.454524    11.00000    0.02258    0.02226 =
         0.01656    0.00094   -0.00305   -0.00502
O3    4    0.515844    0.231749    0.417571    11.00000    0.01906    0.02119 =
         0.02292    0.00215   -0.00139    0.00226
O4    4    0.407311    0.360931    0.453297    11.00000    0.03113    0.01753 =
         0.02624   -0.00611   -0.00928    0.00045
N1    3    0.104342    0.335386    0.356198    11.00000    0.01801    0.01406 =
         0.01859    0.00091   -0.00113   -0.00219
N2    3    0.306571    0.294613    0.346585    11.00000    0.01691    0.01952 =
         0.01826    0.00049   -0.00070   -0.00414
N3    3    0.274353    0.415991    0.377800    11.00000    0.01646    0.01448 =
         0.02256    0.00083   -0.00171   -0.00207
N4    3    0.124924    0.328342    0.416452    11.00000    0.02219    0.01485 =
         0.01991    0.00228   -0.00058    0.00017
N5    3    0.168487    0.204998    0.386680    11.00000    0.02242    0.01546 =
         0.01643    0.00063   -0.00230   -0.00285
N6    3    0.510145    0.253908    0.477345    11.00000    0.02045    0.01949 =
         0.02083   -0.00357   -0.00452   -0.00304
C1    1    0.117264    0.379983    0.333596    11.00000    0.01890    0.01607 =
         0.01844   -0.00041   -0.00151   -0.00110
C2    1    0.037293    0.401910    0.316929    11.00000    0.02486    0.01768 =
         0.02557    0.00354   -0.00413   -0.00123
AFIX  43
H2    2    0.047330    0.433801    0.301281    11.00000   -1.20000
AFIX   0
C3    1   -0.056923    0.377204    0.323172    11.00000    0.02027    0.02240 =
         0.02691   -0.00139   -0.00834    0.00401
AFIX  43
H3    2   -0.112440    0.392023    0.311906    11.00000   -1.20000
AFIX   0
C4    1   -0.070065    0.330913    0.345838    11.00000    0.01505    0.02330 =
         0.02904   -0.00137   -0.00121   -0.00027
AFIX  43
H4    2   -0.134617    0.312984    0.350205    11.00000   -1.20000
AFIX   0
C5    1    0.011664    0.310563    0.362293    11.00000    0.01664    0.01756 =
         0.02120   -0.00146   -0.00074   -0.00183
C6    1    0.224199    0.405160    0.327209    11.00000    0.02066    0.01987 =
         0.02163    0.00652   -0.00231   -0.00553
C7    1    0.224498    0.451198    0.299894    11.00000    0.03019    0.03068 =
         0.02927    0.01408   -0.00498   -0.00810
AFIX 137
H7A   2    0.183240    0.494675    0.302627    11.00000   -1.50000
H7B   2    0.197480    0.422353    0.284066    11.00000   -1.50000
H7C   2    0.292965    0.465933    0.295566    11.00000   -1.50000
AFIX   0
C8    1    0.292946    0.338097    0.323592    11.00000    0.01334    0.02523 =
         0.02050    0.00155   -0.00224   -0.00785
C9    1    0.342583    0.323390    0.298225    11.00000    0.02020    0.04045 =
         0.01944    0.00196   -0.00165   -0.00946
AFIX  43
H9    2    0.332943    0.353957    0.282118    11.00000   -1.20000
AFIX   0
C10   1    0.405853    0.264086    0.296676    11.00000    0.02344    0.04823 =
         0.02017   -0.00765    0.00346   -0.00497
AFIX  43
H10   2    0.437344    0.252192    0.279235    11.00000   -1.20000
AFIX   0
C11   1    0.422925    0.222373    0.320580    11.00000    0.02523    0.03617 =
         0.02830   -0.00860    0.00067    0.00316
AFIX  43
H11   2    0.468155    0.182556    0.320176    11.00000   -1.20000
AFIX   0
C12   1    0.372546    0.239984    0.345134    11.00000    0.02274    0.02797 =
         0.02187   -0.00233   -0.00209    0.00107
AFIX  43
H12   2    0.385249    0.212050    0.361796    11.00000   -1.20000
AFIX   0
C13   1    0.265432    0.450208    0.352281    11.00000    0.01527    0.01841 =
         0.02833    0.00544   -0.00249   -0.00348
C14   1    0.298214    0.521553    0.349133    11.00000    0.02459    0.02144 =
         0.04035    0.01076   -0.00453   -0.00402
AFIX  43
H14   2    0.290266    0.545791    0.331392    11.00000   -1.20000
AFIX   0
C15   1    0.342423    0.557185    0.371875    11.00000    0.02886    0.01545 =
         0.04969   -0.00003   -0.00224   -0.00479
AFIX  43
H15   2    0.363041    0.606473    0.370042    11.00000   -1.20000
AFIX   0
C16   1    0.356312    0.520766    0.397149    11.00000    0.02110    0.01806 =
         0.03937   -0.00653   -0.00517   -0.00283
AFIX  43
H16   2    0.389071    0.543714    0.412747    11.00000   -1.20000
AFIX   0
C17   1    0.321722    0.450154    0.399433    11.00000    0.01988    0.01746 =
         0.02588   -0.00244   -0.00367   -0.00076
AFIX  43
H17   2    0.331629    0.424750    0.416845    11.00000   -1.20000
AFIX   0
C18   1    0.000054    0.259999    0.388091    11.00000    0.01603    0.02283 =
         0.02364    0.00406    0.00085   -0.00370
C19   1   -0.108982    0.234809    0.390229    11.00000    0.02095    0.03718 =
         0.03627    0.00730    0.00031   -0.00819
AFIX 137
H19A  2   -0.151919    0.277044    0.393697    11.00000   -1.50000
H19B  2   -0.115384    0.200128    0.405972    11.00000   -1.50000
H19C  2   -0.129134    0.211201    0.372381    11.00000   -1.50000
AFIX   0
C20   1    0.031084    0.301693    0.415244    11.00000    0.02375    0.02153 =
         0.02303    0.00325    0.00098    0.00185
C21   1   -0.032595    0.308601    0.438317    11.00000    0.02817    0.04332 =
         0.03246   -0.00030    0.00924   -0.00143
AFIX  43
H21   2   -0.098125    0.289035    0.437420    11.00000   -1.20000
AFIX   0
C22   1    0.000369    0.344283    0.462636    11.00000    0.04232    0.05148 =
         0.03083   -0.00616    0.01523    0.00561
AFIX  43
H22   2   -0.042832    0.349922    0.478418    11.00000   -1.20000
AFIX   0
C23   1    0.095379    0.371346    0.463817    11.00000    0.04463    0.03360 =
         0.02386   -0.00780    0.00459    0.00238
AFIX  43
H23   2    0.118965    0.396262    0.480264    11.00000   -1.20000
AFIX   0
C24   1    0.156082    0.361586    0.440558    11.00000    0.02938    0.02117 =
         0.02158   -0.00125   -0.00115    0.00072
AFIX  43
H24   2    0.222718    0.379017    0.441545    11.00000   -1.20000
AFIX   0
C25   1    0.068899    0.192718    0.385929    11.00000    0.02169    0.02058 =
         0.01878    0.00298   -0.00160   -0.00530
C26   1    0.032508    0.121749    0.385977    11.00000    0.02818    0.02763 =
         0.02770    0.00350   -0.00489   -0.01291
AFIX  43
H26   2   -0.037192    0.113218    0.384440    11.00000   -1.20000
AFIX   0
C27   1    0.097387    0.063815    0.388252    11.00000    0.04573    0.01745 =
         0.02929    0.00171   -0.00397   -0.01000
AFIX  43
H27   2    0.072875    0.015256    0.387896    11.00000   -1.20000
AFIX   0
C28   1    0.197499    0.076837    0.391029    11.00000    0.04248    0.01698 =
         0.02837   -0.00067   -0.00294    0.00096
AFIX  43
H28   2    0.243227    0.037813    0.393598    11.00000   -1.20000
AFIX   0
C29   1    0.230389    0.148083    0.390005    11.00000    0.02892    0.01862 =
         0.02220    0.00050   -0.00176   -0.00063
AFIX  43
H29   2    0.299893    0.157232    0.391729    11.00000   -1.20000
AFIX   0
C30   1    0.314431    0.174246    0.481402    11.00000    0.02474    0.01334 =
         0.01767   -0.00002   -0.00118   -0.00169
C31   1    0.392928    0.167867    0.500982    11.00000    0.02290    0.01684 =
         0.02102    0.00012   -0.00202    0.00264
C32   1    0.372036    0.146933    0.528713    11.00000    0.03322    0.02296 =
         0.02043    0.00224   -0.00569    0.00158
AFIX  43
H32   2    0.425072    0.143715    0.542173    11.00000   -1.20000
AFIX   0
C33   1    0.275432    0.130523    0.537335    11.00000    0.03290    0.02366 =
         0.01887    0.00171   -0.00199   -0.00091
C34   1    0.199521    0.135453    0.517210    11.00000    0.02592    0.01989 =
         0.02451    0.00082    0.00484   -0.00107
AFIX  43
H34   2    0.133435    0.123546    0.522671    11.00000   -1.20000
AFIX   0
C35   1    0.216816    0.157307    0.489198    11.00000    0.02380    0.01557 =
         0.02091   -0.00055   -0.00208   -0.00019
C36   1    0.498425    0.182416    0.491747    11.00000    0.02432    0.02133 =
         0.02328   -0.00046   -0.00565    0.00125
AFIX  23
H36A  2    0.542896    0.180885    0.508653    11.00000   -1.20000
H36B  2    0.519612    0.143273    0.478614    11.00000   -1.20000
AFIX   0
C37   1    0.254454    0.108892    0.567649    11.00000    0.04226    0.04827 =
         0.02264    0.00764   -0.00066   -0.00623
AFIX 137
H37A  2    0.182234    0.105817    0.570441    11.00000   -1.50000
H37B  2    0.282649    0.145431    0.580618    11.00000   -1.50000
H37C  2    0.284838    0.061360    0.571604    11.00000   -1.50000
AFIX   0
C38   1    0.133766    0.162513    0.467556    11.00000    0.02309    0.02909 =
         0.02618    0.00681   -0.00304   -0.00762
AFIX 137
H38A  2    0.137385    0.209604    0.457784    11.00000   -1.50000
H38B  2    0.069425    0.158235    0.477166    11.00000   -1.50000
H38C  2    0.140423    0.123088    0.453630    11.00000   -1.50000
AFIX   0
C39   1    0.598887    0.192651    0.423668    11.00000    0.01591    0.01951 =
         0.02432    0.00560    0.00098   -0.00213
C40   1    0.652185    0.205182    0.448936    11.00000    0.01592    0.02393 =
         0.02652    0.00254    0.00096   -0.00581
C41   1    0.737118    0.164113    0.454661    11.00000    0.01563    0.03019 =
         0.02772    0.00441   -0.00383   -0.00538
AFIX  43
H41   2    0.773744    0.172729    0.471719    11.00000   -1.20000
AFIX   0
C42   1    0.769409    0.110748    0.435919    11.00000    0.01715    0.02836 =
         0.02935    0.00932    0.00296   -0.00084
C43   1    0.715285    0.098925    0.411000    11.00000    0.01718    0.01989 =
         0.02708    0.00512    0.00608   -0.00221
AFIX  43
H43   2    0.737101    0.062497    0.398100    11.00000   -1.20000
AFIX   0
C44   1    0.629640    0.139118    0.404377    11.00000    0.01882    0.02086 =
         0.02154    0.00617    0.00260   -0.00173
C45   1    0.616481    0.263513    0.468969    11.00000    0.02091    0.02560 =
         0.03030   -0.00247   -0.00708   -0.00604
AFIX  23
H45A  2    0.658843    0.263078    0.486318    11.00000   -1.20000
H45B  2    0.624315    0.311652    0.459744    11.00000   -1.20000
AFIX   0
C46   1    0.861708    0.065585    0.442275    11.00000    0.02019    0.03881 =
         0.03650    0.00592   -0.00178    0.00470
AFIX 137
H46A  2    0.846879    0.030277    0.457310    11.00000   -1.50000
H46B  2    0.915911    0.097687    0.448594    11.00000   -1.50000
H46C  2    0.881940    0.039625    0.425028    11.00000   -1.50000
AFIX   0
C47   1    0.569809    0.125296    0.377746    11.00000    0.02589    0.02686 =
         0.02104    0.00268    0.00055    0.00701
AFIX 137
H47A  2    0.570241    0.169053    0.365792    11.00000   -1.50000
H47B  2    0.500997    0.113287    0.382822    11.00000   -1.50000
H47C  2    0.599173    0.084533    0.367259    11.00000   -1.50000
AFIX   0
C48   1    0.460014    0.381590    0.478434    11.00000    0.03419    0.01993 =
         0.02781   -0.00848   -0.00831   -0.00250
AFIX  23
H48A  2    0.420462    0.417468    0.489311    11.00000   -1.20000
H48B  2    0.524345    0.404420    0.473348    11.00000   -1.20000
AFIX   0
C49   1    0.478356    0.314534    0.496318    11.00000    0.02872    0.02646 =
         0.02351   -0.00829   -0.00687   -0.00262
AFIX  23
H49A  2    0.530952    0.324534    0.510692    11.00000   -1.20000
H49B  2    0.416616    0.300812    0.506419    11.00000   -1.20000
AFIX   0

CL1S  9    0.807298    0.426753    0.425363    11.00000    0.09387    0.08476 =
         0.22096    0.02591   -0.03321    0.02868
CL2S  9    0.594412    0.445445    0.419920    11.00000    0.07222    0.10126 =
         0.06587    0.00669    0.01113    0.00442
PART 1
C1S   1    0.711666    0.483612    0.414174    41.00000    0.04561    0.04017 =
         0.04325   -0.00012   -0.00496    0.00410
AFIX  23
H1SA  2    0.719376    0.493904    0.393621    41.00000   -1.20000
H1SB  2    0.716498    0.530460    0.424540    41.00000   -1.20000
AFIX   0
PART 0
PART 2
C1T   1    0.694621    0.385018    0.418181   -41.00000    0.05011    0.04236 =
         0.03761    0.00892    0.00727    0.00544
AFIX  23
H1TA  2    0.684239    0.345116    0.432026   -41.00000   -1.20000
H1TB  2    0.696737    0.363202    0.398921   -41.00000   -1.20000
AFIX   0

PART 0
CL3S  9    0.030542    0.276864    0.542398    11.00000    0.03576    0.09385 =
         0.09835   -0.02763   -0.00538    0.01532
PART 1
CL4S  9    0.159715    0.392101    0.542602    31.00000    0.08860    0.05591 =
         0.06587   -0.00129   -0.02171   -0.03628
PART 0
PART 2
CL4T  9    0.214880    0.368296    0.533292   -31.00000    0.07724    0.18691 =
         0.08891    0.03275   -0.04568   -0.03194
PART 0
C2S   1    0.151103    0.301973    0.553103    11.00000    0.05335    0.05307 =
         0.08523   -0.01581   -0.02163    0.00512
PART 1
AFIX  23
H2SA  2    0.159531    0.297209    0.573974    31.00000   -1.20000
H2SB  2    0.201939    0.271700    0.543535    31.00000   -1.20000
AFIX  23
PART 0
PART 2
H2SC  2    0.192573    0.257348    0.553315   -31.00000   -1.20000
H2SD  2    0.147290    0.319557    0.572988   -31.00000   -1.20000
AFIX   0

PART 0
F1    7   -0.126911   -0.081197    0.373991    11.00000    0.02899    0.11766 =
         0.05663   -0.00525    0.01156    0.01895
F2    7   -0.133683   -0.115262    0.331506    11.00000    0.02570    0.08331 =
         0.05621    0.00186   -0.01747   -0.00074
F3    7   -0.124472   -0.194318    0.364622    11.00000    0.01778    0.07171 =
         0.25463    0.09294   -0.01792   -0.01044
F4    7    0.237663   -0.046474    0.293367    11.00000    0.12149    0.06427 =
         0.05059    0.01547    0.04334   -0.01008
F5    7    0.167838    0.040385    0.314877    11.00000    0.04496    0.03851 =
         0.08630    0.03936   -0.00207    0.00233
F6    7    0.308610    0.002362    0.329788    11.00000    0.03019    0.06511 =
         0.08589    0.04800   -0.00241   -0.01302
F7    7    0.027495   -0.049364    0.456821    11.00000    0.02600    0.05937 =
         0.03972   -0.00502    0.00138    0.01797
F8    7    0.078598   -0.118188    0.490772    11.00000    0.03235    0.02707 =
         0.03608   -0.00106    0.01653   -0.00568
F9    7    0.115278   -0.004052    0.490859    11.00000    0.04119    0.02623 =
         0.03918   -0.01523    0.01932   -0.00499
F10   7    0.424018    0.065045    0.431976    11.00000    0.03155    0.01585 =
         0.07186    0.00471    0.00924   -0.00491
F11   7    0.488359    0.006953    0.467302    11.00000    0.03484    0.04634 =
         0.04189   -0.01572   -0.00642   -0.01524
F12   7    0.522856   -0.025398    0.424624    11.00000    0.02175    0.02636 =
         0.05060   -0.00987    0.00985   -0.00662
F13   7    0.408257   -0.233760    0.292198    11.00000    0.09430    0.09750 =
         0.02318   -0.00068    0.00474    0.04552
F14   7    0.520234   -0.313992    0.294655    11.00000    0.03789    0.06924 =
         0.03866   -0.01410    0.02019    0.00697
F15   7    0.366700   -0.343909    0.298531    11.00000    0.07969    0.14027 =
         0.03652   -0.04692    0.02523   -0.07214
PART 1
F16   7    0.633207   -0.270710    0.419366    11.00000    0.05272    0.08733 =
         0.08505   -0.03800   -0.04592    0.02599
F17   7    0.580009   -0.375850    0.417472    11.00000    0.06111    0.09114 =
         0.17122    0.07935   -0.05862   -0.01670
F18   7    0.684557   -0.338320    0.387116    11.00000    0.03981    0.17968 =
         0.07432   -0.03914   -0.01693    0.06544
PART 0
F19   7    0.035151   -0.518269    0.391680    11.00000    0.07097    0.02293 =
         0.04953    0.00444   -0.02352   -0.02331
F20   7   -0.060138   -0.425299    0.386385    11.00000    0.02364    0.06683 =
         0.07657   -0.02742   -0.01439   -0.00452
F21   7    0.056968   -0.445927    0.356793    11.00000    0.04959    0.03137 =
         0.03021   -0.00493   -0.01530   -0.00980
PART 1
F22   7    0.314948   -0.426583    0.476643    11.00000    0.07960    0.18410 =
         0.05035    0.04540   -0.00435    0.06527
F23   7    0.213032   -0.355867    0.494789    11.00000    0.10394    0.05453 =
         0.02582    0.00143   -0.01588   -0.02662
F24   7    0.165185   -0.460315    0.485316    11.00000    0.15487    0.07520 =
         0.03697    0.03173   -0.03694   -0.08230
PART 0
C50   1    0.180693   -0.170180    0.373667    11.00000    0.01815    0.01323 =
         0.01810   -0.00287    0.00178    0.00165
C51   1    0.076865   -0.172894    0.373092    11.00000    0.01899    0.01702 =
         0.02440   -0.00003    0.00182   -0.00197
AFIX  43
H51   2    0.043384   -0.206097    0.385240    11.00000   -1.20000
AFIX   0
C52   1    0.020878   -0.127996    0.355093    11.00000    0.01945    0.02199 =
         0.03193   -0.00099   -0.00162    0.00172
C53   1    0.066144   -0.078284    0.337266    11.00000    0.02543    0.02442 =
         0.03152    0.00707   -0.00432    0.00486
AFIX  43
H53   2    0.027705   -0.048382    0.324852    11.00000   -1.20000
AFIX   0
C54   1    0.169176   -0.073328    0.338025    11.00000    0.02458    0.02163 =
         0.02669    0.00469    0.00159    0.00230
C55   1    0.225014   -0.117993    0.355853    11.00000    0.01708    0.01797 =
         0.02386    0.00010    0.00230    0.00114
AFIX  43
H55   2    0.295544   -0.113168    0.356036    11.00000   -1.20000
AFIX   0
C56   1   -0.090678   -0.131192    0.356064    11.00000    0.01992    0.03922 =
         0.05075    0.01496   -0.00329    0.00308
C57   1    0.220723   -0.020093    0.319042    11.00000    0.03185    0.03775 =
         0.04095    0.01828    0.00300    0.00226
C58   1    0.271607   -0.156365    0.420981    11.00000    0.01914    0.01198 =
         0.01671    0.00035    0.00098    0.00122
C59   1    0.193956   -0.138503    0.439196    11.00000    0.01838    0.01687 =
         0.01865    0.00132    0.00186   -0.00297
AFIX  43
H59   2    0.135951   -0.168217    0.439126    11.00000   -1.20000
AFIX   0
C60   1    0.197728   -0.079059    0.457467    11.00000    0.02231    0.01643 =
         0.01555    0.00199    0.00331    0.00245
C61   1    0.281214   -0.034803    0.458852    11.00000    0.02317    0.01342 =
         0.01882   -0.00275   -0.00018    0.00058
AFIX  43
H61   2    0.284246    0.005738    0.471403    11.00000   -1.20000
AFIX   0
C62   1    0.360963   -0.052115    0.441044    11.00000    0.01867    0.01482 =
         0.01948    0.00113   -0.00009   -0.00098
C63   1    0.356283   -0.111232    0.422535    11.00000    0.01569    0.01479 =
         0.01924    0.00090    0.00271    0.00013
AFIX  43
H63   2    0.411604   -0.121365    0.410658    11.00000   -1.20000
AFIX   0
C64   1    0.106001   -0.062199    0.474091    11.00000    0.02338    0.02021 =
         0.02498   -0.00461    0.00455    0.00238
C65   1    0.449141   -0.002114    0.441164    11.00000    0.02200    0.01919 =
         0.03280   -0.00432    0.00135   -0.00308
C66   1    0.352134   -0.244788    0.380222    11.00000    0.01774    0.01075 =
         0.01914   -0.00043    0.00076   -0.00322
C67   1    0.355642   -0.255641    0.350771    11.00000    0.01598    0.01585 =
         0.02032   -0.00319    0.00105   -0.00218
AFIX  43
H67   2    0.299247   -0.242847    0.339479    11.00000   -1.20000
AFIX   0
C68   1    0.439289   -0.284635    0.337483    11.00000    0.01893    0.02006 =
         0.02617   -0.00666    0.00526   -0.00376
C69   1    0.522827   -0.305212    0.353159    11.00000    0.01618    0.02276 =
         0.03946   -0.01245    0.00523   -0.00049
AFIX  43
H69   2    0.580112   -0.324691    0.344138    11.00000   -1.20000
AFIX   0
C70   1    0.519648   -0.296270    0.382602    11.00000    0.01748    0.01731 =
         0.03812   -0.00689   -0.00576    0.00034
C71   1    0.436799   -0.266320    0.395617    11.00000    0.02022    0.01508 =
         0.02022   -0.00217   -0.00193   -0.00172
AFIX  43
H71   2    0.437542   -0.260201    0.415699    11.00000   -1.20000
AFIX   0
C72   1    0.434448   -0.294873    0.305990    11.00000    0.02635    0.04341 =
         0.02979   -0.01305    0.00950   -0.00616
C73   1    0.604791   -0.320326    0.400894    11.00000    0.02566    0.02891 =
         0.05656   -0.00504   -0.01138    0.00402
C74   1    0.199960   -0.290755    0.408517    11.00000    0.01596    0.01394 =
         0.01869   -0.00127    0.00272   -0.00026
C75   1    0.139101   -0.336540    0.391976    11.00000    0.01911    0.01738 =
         0.01814   -0.00111   -0.00160    0.00101
AFIX  43
H75   2    0.122062   -0.322282    0.373118    11.00000   -1.20000
AFIX   0
C76   1    0.102994   -0.402308    0.402449    11.00000    0.01915    0.01714 =
         0.02554   -0.00251   -0.00210   -0.00166
C77   1    0.127798   -0.426584    0.429523    11.00000    0.02210    0.01700 =
         0.02555    0.00211   -0.00001   -0.00326
AFIX  43
H77   2    0.103360   -0.471713    0.436501    11.00000   -1.20000
AFIX   0
C78   1    0.189285   -0.382998    0.446065    11.00000    0.02166    0.02094 =
         0.02046    0.00145   -0.00132   -0.00112
C79   1    0.224297   -0.316702    0.435839    11.00000    0.01845    0.01593 =
         0.01829   -0.00170   -0.00221   -0.00296
AFIX  43
H79   2    0.266162   -0.287939    0.447755    11.00000   -1.20000
AFIX   0
C80   1    0.033763   -0.447675    0.384572    11.00000    0.02940    0.02017 =
         0.03550   -0.00060   -0.00879   -0.00611
C81   1    0.220132   -0.408786    0.474959    11.00000    0.04046    0.03382 =
         0.02695    0.00774   -0.00439   -0.00892
B1    8    0.251010   -0.216224    0.395857    11.00000    0.01508    0.01544 =
         0.01534   -0.00121    0.00018   -0.00070

F25   7    0.914205    0.580572    0.239571    11.00000    0.08450    0.03997 =
         0.10453   -0.03417   -0.03998    0.01594
F26   7    1.047301    0.556997    0.220134    11.00000    0.11176    0.07958 =
         0.06192   -0.03039    0.03693   -0.07613
F27   7    1.012111    0.513715    0.261397    11.00000    0.12190    0.03768 =
         0.05685    0.01697   -0.05801   -0.03886
F28   7    0.842174    0.331504    0.137913    11.00000    0.03388    0.02849 =
         0.01932   -0.00403    0.00084   -0.00235
F29   7    0.984491    0.385740    0.138380    11.00000    0.02567    0.05233 =
         0.02664   -0.00326    0.01215   -0.00271
F30   7    0.849400    0.448321    0.135803    11.00000    0.05069    0.02732 =
         0.02169    0.00899   -0.00356    0.00726
F31   7    0.797718    0.025393    0.302477    11.00000    0.08924    0.03109 =
         0.06051   -0.00234    0.02392   -0.02873
F32   7    0.708561    0.099899    0.322928    11.00000    0.07587    0.05910 =
         0.12237    0.05546    0.06978    0.02544
F33   7    0.851113    0.071252    0.340482    11.00000    0.13370    0.09859 =
         0.05727    0.05970   -0.06028   -0.08630
F34   7    1.150625    0.164791    0.268924    11.00000    0.02426    0.03664 =
         0.04472   -0.01352   -0.00187    0.00799
F35   7    1.146729    0.210843    0.310919    11.00000    0.02893    0.03836 =
         0.03116    0.00072   -0.01606   -0.00128
F36   7    1.138015    0.280661    0.274164    11.00000    0.02095    0.02999 =
         0.04485    0.00851   -0.00667   -0.00490
F37   7    0.497508    0.497365    0.227154    11.00000    0.06233    0.03902 =
         0.06063   -0.00935   -0.03026    0.02240
F38   7    0.562053    0.571064    0.256532    11.00000    0.08804    0.02332 =
         0.04244    0.00747   -0.00228   -0.00687
F39   7    0.424075    0.521237    0.266616    11.00000    0.06288    0.09426 =
         0.15226    0.08390    0.07399    0.06008
F40   7    0.522085    0.392289    0.354202    11.00000    0.04256    0.12961 =
         0.03770   -0.00914    0.01934    0.01448
F41   7    0.681162    0.409243    0.356475    11.00000    0.06314    0.12017 =
         0.03800   -0.01257   -0.00297   -0.04847
F42   7    0.623023    0.304771    0.351462    11.00000    0.11903    0.06767 =
         0.03078    0.00841    0.02262    0.00543
F43   7    0.718732    0.011105    0.202417    11.00000    0.04835    0.02405 =
         0.08280    0.01383    0.02049    0.00758
F44   7    0.819144    0.076911    0.179341    11.00000    0.03756    0.02474 =
         0.06244   -0.00874    0.01874   -0.00133
F45   7    0.679369    0.046248    0.160870    11.00000    0.08248    0.08099 =
         0.08407   -0.06016   -0.05908    0.05174
PART 1
F46   7    0.373205    0.184421    0.228980    21.00000    0.02069    0.13097 =
         0.04640    0.03596    0.00763   -0.00051
PART 0
PART 2
F46A  7    0.371675    0.145023    0.209632   -21.00000    0.01995    0.03457 =
         0.06446    0.01463   -0.00471   -0.01216
PART 0
PART 1
F47   7    0.374865    0.180896    0.184238    21.00000    0.01930    0.18576 =
         0.06009   -0.06709   -0.01661    0.00939
PART 0
PART 2
F47A  7    0.389549    0.235488    0.181343   -21.00000    0.02637    0.03392 =
         0.02567    0.00379   -0.01172    0.00268
PART 0
PART 1
F48   7    0.387534    0.280076    0.206228    21.00000    0.01903    0.04829 =
         0.21884    0.03130   -0.01160    0.00695
PART 0
PART 2
F48A  7    0.377826    0.253830    0.226173   -21.00000    0.03087    0.05329 =
         0.04106   -0.01627   -0.00219    0.00209
PART 0
C82   1    0.824632    0.353171    0.226031    11.00000    0.01254    0.01357 =
         0.01959    0.00264    0.00050    0.00291
C83   1    0.874976    0.412869    0.238039    11.00000    0.01990    0.01698 =
         0.01570    0.00197   -0.00030    0.00073
AFIX  43
H83   2    0.870400    0.420724    0.257975    11.00000   -1.20000
AFIX   0
C84   1    0.931488    0.461144    0.221852    11.00000    0.01850    0.01777 =
         0.02247    0.00081    0.00042   -0.00012
C85   1    0.938689    0.452343    0.192617    11.00000    0.01713    0.01577 =
         0.02181    0.00504    0.00368    0.00218
AFIX  43
H85   2    0.977245    0.484930    0.181487    11.00000   -1.20000
AFIX   0
C86   1    0.888088    0.394704    0.180096    11.00000    0.01522    0.01800 =
         0.01638    0.00206    0.00089    0.00501
C87   1    0.833176    0.345916    0.196366    11.00000    0.01380    0.01441 =
         0.01954    0.00118   -0.00030    0.00332
AFIX  43
H87   2    0.800434    0.306463    0.187130    11.00000   -1.20000
AFIX   0
C88   1    0.980060    0.525625    0.235635    11.00000    0.03681    0.02260 =
         0.02207    0.00161    0.00426   -0.00881
C89   1    0.890598    0.389500    0.148249    11.00000    0.02154    0.02309 =
         0.02008    0.00187    0.00236    0.00077
C90   1    0.833557    0.246834    0.265936    11.00000    0.01972    0.01372 =
         0.01417   -0.00331    0.00072   -0.00020
C91   1    0.792780    0.190718    0.282577    11.00000    0.01927    0.01639 =
         0.01898   -0.00083   -0.00007   -0.00269
AFIX  43
H91   2    0.722934    0.182276    0.281719    11.00000   -1.20000
AFIX   0
C92   1    0.851278    0.147168    0.300248    11.00000    0.03124    0.01342 =
         0.01564    0.00037    0.00072   -0.00080
C93   1    0.953428    0.156327    0.301567    11.00000    0.02857    0.01518 =
         0.01509   -0.00046   -0.00489    0.00377
AFIX  43
H93   2    0.993453    0.126749    0.313689    11.00000   -1.20000
AFIX   0
C94   1    0.995907    0.209682    0.284780    11.00000    0.02042    0.01488 =
         0.01792   -0.00503   -0.00464    0.00011
C95   1    0.936910    0.254319    0.267424    11.00000    0.01985    0.01222 =
         0.01737   -0.00071   -0.00048   -0.00058
AFIX  43
H95   2    0.968176    0.290881    0.256299    11.00000   -1.20000
AFIX   0
C96   1    0.803116    0.087229    0.316949    11.00000    0.03503    0.01961 =
         0.02480    0.00626    0.00211   -0.00083
C97   1    1.106932    0.216120    0.284458    11.00000    0.02560    0.02004 =
         0.02539   -0.00208   -0.00575    0.00218
C98   1    0.689055    0.349223    0.266614    11.00000    0.01471    0.01442 =
         0.02385    0.00005    0.00200   -0.00471
C99   1    0.632561    0.405319    0.254104    11.00000    0.01880    0.01658 =
         0.03055    0.00117    0.00510   -0.00307
AFIX  43
H99   2    0.639289    0.414349    0.234299    11.00000   -1.20000
AFIX   0
C100  1    0.567238    0.448015    0.269680    11.00000    0.01889    0.01554 =
         0.04247   -0.00065    0.00659   -0.00237
C101  1    0.556711    0.437999    0.298728    11.00000    0.02005    0.02271 =
         0.04059   -0.01063    0.01084   -0.00445
AFIX  43
H101  2    0.512380    0.467446    0.309424    11.00000   -1.20000
AFIX   0
C102  1    0.612650    0.383842    0.311726    11.00000    0.01927    0.02711 =
         0.03016   -0.00702    0.00799   -0.00897
C103  1    0.677523    0.340125    0.295900    11.00000    0.01757    0.01984 =
         0.02381   -0.00224    0.00274   -0.00686
AFIX  43
H103  2    0.714731    0.303227    0.305378    11.00000   -1.20000
AFIX   0
C104  1    0.510886    0.508393    0.254930    11.00000    0.03606    0.02441 =
         0.05214    0.00539    0.02021    0.01113
C105  1    0.608333    0.374300    0.343218    11.00000    0.02700    0.04661 =
         0.03092   -0.00926    0.00896   -0.00885
C106  1    0.688344    0.243317    0.227214    11.00000    0.01834    0.01550 =
         0.01686    0.00578   -0.00083   -0.00294
C107  1    0.730492    0.182990    0.213498    11.00000    0.01578    0.01839 =
         0.02150    0.00398   -0.00095   -0.00042
AFIX  43
H107  2    0.800126    0.174666    0.215440    11.00000   -1.20000
AFIX   0
C108  1    0.674228    0.135116    0.197223    11.00000    0.02366    0.01766 =
         0.02165    0.00276   -0.00392   -0.00167
C109  1    0.571804    0.144253    0.194245    11.00000    0.02194    0.02374 =
         0.01982    0.00227   -0.00624   -0.00610
AFIX  43
H109  2    0.533004    0.111264    0.183201    11.00000   -1.20000
AFIX   0
C110  1    0.528247    0.202554    0.207783    11.00000    0.01667    0.02803 =
         0.02035    0.00694   -0.00292   -0.00308
C111  1    0.585268    0.251359    0.223845    11.00000    0.01639    0.02037 =
         0.01759    0.00324    0.00150    0.00119
AFIX  43
H111  2    0.553031    0.291292    0.232769    11.00000   -1.20000
AFIX   0
C112  1    0.721662    0.068683    0.184657    11.00000    0.02540    0.02186 =
         0.03275   -0.00550   -0.00837   -0.00108
C113  1    0.417274    0.210874    0.206711    11.00000    0.02203    0.03551 =
         0.02686    0.00399   -0.00446   -0.00153
B2    8    0.759791    0.298491    0.246291    11.00000    0.01549    0.01453 =
         0.01716    0.00199    0.00044   -0.00022
HKLF 4

REM  rds031_0m in P2(1)/n
REM R1 =  0.0691 for   19058 Fo > 4sig(Fo)  and  0.0858 for all   23703 data
REM   1684 parameters refined using     39 restraints

END

WGHT      0.0904     36.2581

REM Instructions for potential hydrogen bonds
EQIV $1 x-1, y, z
HTAB C2 F27_$1
HTAB C17 O4
HTAB C23 Cl4S
HTAB C23 Cl4T
HTAB C24 O4
HTAB C36 F11
EQIV $2 -x+1, -y, -z+1
HTAB C45 F23_$2
HTAB C48 Cl2S
HTAB C1S F41
EQIV $3 -x+1, -y+1, -z+1
HTAB C1S Cl4S_$3
EQIV $4 x, y+1, z
HTAB C1S F17_$4
HTAB C1T F41

REM Highest difference peak  1.692,  deepest hole -1.725,  1-sigma level  0.096
Q1    1   0.9187  0.0299  0.0494  11.00000  0.05    1.69
Q2    1   0.7249  0.4253  0.4337  11.00000  0.05    1.51
Q3    1   0.8313  0.4998  0.4413  11.00000  0.05    1.46
Q4    1   0.0926  0.5033  0.2391  11.00000  0.05    1.36
Q5    1   0.2687 -0.4801  0.4702  11.00000  0.05    1.29
Q6    1   0.9802  0.5809  0.2273  11.00000  0.05    1.13
Q7    1   0.6217 -0.3915  0.3936  11.00000  0.05    1.12
Q8    1   0.7617  0.1234  0.3392  11.00000  0.05    0.97
Q9    1   0.2789 -0.3715  0.4874  11.00000  0.05    0.89
Q10   1   0.4553  0.4827  0.2444  11.00000  0.05    0.83
;
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   ...
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