# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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:
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data_1(1+)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[C46 H59 Cr N5]+, (C32 H12 B F24)-, 2 (C4 H8 O)'
_chemical_formula_sum            'C86 H87 B Cr F24 N5 O2'
_chemical_formula_weight         1741.42

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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.6274(4)
_cell_length_b                   18.3852(6)
_cell_length_c                   18.7086(6)
_cell_angle_alpha                106.273(4)
_cell_angle_beta                 100.944(4)
_cell_angle_gamma                96.639(4)
_cell_volume                     4346.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1798
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_T_max  0.8194
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
SADABS-2006/1 - Bruker AXS area detector scaling and absorption correction
Estimated minimum and maximum transmission: 0.5245 0.8194
NOTE: The ratio of these values is more reliable than their absolute values!
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
'1479 images at 0.5 deg. stepwise rotation in omega and phi, 45 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56381
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15282
_reflns_number_gt                11269
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker AXS Collect Software'
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0908P)²+6.6357P] where P=(Fo²+2Fc²)/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         15282
_refine_ls_number_parameters     1148
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.1783
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 -0.30132(3) -0.23956(2) -0.15224(2) 0.02900(10) Uani 1 1 d . . .
N1 N -0.28321(16) -0.25063(12) -0.04784(12) 0.0341(5) Uani 1 1 d . . .
C2 C -0.3316(2) -0.30867(16) -0.02871(16) 0.0448(7) Uani 1 1 d . . .
H2 H -0.3818 -0.3471 -0.0672 0.054 Uiso 1 1 calc R . .
C3 C -0.3107(3) -0.31398(17) 0.04373(17) 0.0553(8) Uani 1 1 d . . .
H3 H -0.3467 -0.3551 0.0552 0.066 Uiso 1 1 calc R . .
C4 C -0.2364(3) -0.25881(18) 0.10086(17) 0.0562(8) Uani 1 1 d . . .
H4 H -0.2203 -0.2625 0.1513 0.067 Uiso 1 1 calc R . .
C5 C -0.1872(2) -0.19946(17) 0.08349(16) 0.0494(8) Uani 1 1 d . . .
H5 H -0.1362 -0.1614 0.1217 0.059 Uiso 1 1 calc R . .
C6 C -0.2126(2) -0.19520(15) 0.00857(14) 0.0360(6) Uani 1 1 d . . .
C7 C -0.1737(2) -0.13472(15) -0.01633(14) 0.0371(6) Uani 1 1 d . . .
H7 H -0.1256 -0.0915 0.0176 0.044 Uiso 1 1 calc R . .
N8 N -0.20779(15) -0.14109(11) -0.08957(11) 0.0304(5) Uani 1 1 d . . .
C9 C -0.18227(19) -0.07410(14) -0.11253(14) 0.0321(6) Uani 1 1 d . . .
C10 C -0.2483(2) -0.02010(14) -0.10938(14) 0.0351(6) Uani 1 1 d . . .
C11 C -0.2203(2) 0.04484(16) -0.12998(16) 0.0449(7) Uani 1 1 d . . .
H11 H -0.2625 0.0828 -0.1267 0.054 Uiso 1 1 calc R . .
C12 C -0.1320(2) 0.05543(17) -0.15522(18) 0.0512(8) Uani 1 1 d . . .
H12 H -0.1142 0.1002 -0.1692 0.061 Uiso 1 1 calc R . .
C13 C -0.0702(2) 0.00103(16) -0.15995(16) 0.0463(7) Uani 1 1 d . . .
H13 H -0.0102 0.0085 -0.1778 0.056 Uiso 1 1 calc R . .
C14 C -0.0938(2) -0.06477(15) -0.13909(15) 0.0377(7) Uani 1 1 d . . .
C15 C -0.3482(2) -0.03233(15) -0.08536(15) 0.0396(7) Uani 1 1 d . . .
H15 H -0.3702 -0.0891 -0.0977 0.048 Uiso 1 1 calc R . .
C16 C -0.4330(2) -0.00295(18) -0.12838(19) 0.0537(8) Uani 1 1 d . . .
H16A H -0.4205 0.0535 -0.1099 0.081 Uiso 1 1 calc R . .
H16B H -0.4981 -0.0229 -0.1197 0.081 Uiso 1 1 calc R . .
H16C H -0.4351 -0.0205 -0.1833 0.081 Uiso 1 1 calc R . .
C17 C -0.3357(3) 0.0030(3) 0.00012(18) 0.0757(12) Uani 1 1 d . . .
H17A H -0.2836 -0.0182 0.0277 0.114 Uiso 1 1 calc R . .
H17B H -0.4004 -0.0089 0.0137 0.114 Uiso 1 1 calc R . .
H17C H -0.3150 0.0590 0.0143 0.114 Uiso 1 1 calc R . .
C18 C -0.0236(2) -0.12352(16) -0.14405(16) 0.0423(7) Uani 1 1 d . . .
H18 H -0.0628 -0.1723 -0.1426 0.051 Uiso 1 1 calc R . .
C19 C 0.0659(3) -0.0962(2) -0.0745(2) 0.0678(11) Uani 1 1 d . . .
H19A H 0.1029 -0.0464 -0.0722 0.102 Uiso 1 1 calc R . .
H19B H 0.1114 -0.1340 -0.0787 0.102 Uiso 1 1 calc R . .
H19C H 0.0408 -0.0908 -0.0279 0.102 Uiso 1 1 calc R . .
C20 C 0.0124(2) -0.14178(19) -0.2188(2) 0.0611(9) Uani 1 1 d . . .
H20A H -0.0458 -0.1509 -0.2620 0.092 Uiso 1 1 calc R . .
H20B H 0.0435 -0.1879 -0.2250 0.092 Uiso 1 1 calc R . .
H20C H 0.0625 -0.0982 -0.2172 0.092 Uiso 1 1 calc R . .
N21 N -0.27067(15) -0.22583(11) -0.25127(11) 0.0317(5) Uani 1 1 d . . .
C22 C -0.2989(2) -0.17331(15) -0.28460(15) 0.0370(6) Uani 1 1 d . . .
H22 H -0.3336 -0.1356 -0.2595 0.044 Uiso 1 1 calc R . .
C23 C -0.2794(2) -0.17189(17) -0.35402(15) 0.0443(7) Uani 1 1 d . . .
H23 H -0.2999 -0.1336 -0.3757 0.053 Uiso 1 1 calc R . .
C24 C -0.2299(2) -0.22638(18) -0.39153(16) 0.0500(8) Uani 1 1 d . . .
H24 H -0.2173 -0.2268 -0.4399 0.060 Uiso 1 1 calc R . .
C25 C -0.1987(2) -0.28055(17) -0.35802(15) 0.0471(8) Uani 1 1 d . . .
H25 H -0.1634 -0.3181 -0.3825 0.056 Uiso 1 1 calc R . .
C26 C -0.2201(2) -0.27914(15) -0.28770(14) 0.0365(6) Uani 1 1 d . . .
C27 C -0.1937(2) -0.33338(15) -0.24834(14) 0.0370(6) Uani 1 1 d . . .
H27 H -0.1587 -0.3731 -0.2689 0.044 Uiso 1 1 calc R . .
N28 N -0.21953(15) -0.32631(11) -0.18369(11) 0.0324(5) Uani 1 1 d . . .
C29 C -0.2006(2) -0.38612(14) -0.14822(15) 0.0368(6) Uani 1 1 d . . .
C30 C -0.1112(2) -0.37247(16) -0.09102(15) 0.0403(7) Uani 1 1 d . . .
C31 C -0.0955(2) -0.43031(18) -0.05791(18) 0.0563(8) Uani 1 1 d . . .
H31 H -0.0357 -0.4231 -0.0193 0.068 Uiso 1 1 calc R . .
C32 C -0.1648(3) -0.49783(19) -0.0797(2) 0.0654(9) Uani 1 1 d . . .
H32 H -0.1524 -0.5365 -0.0562 0.079 Uiso 1 1 calc R . .
C33 C -0.2518(3) -0.50919(18) -0.1355(2) 0.0619(9) Uani 1 1 d . . .
H33 H -0.2989 -0.5561 -0.1504 0.074 Uiso 1 1 calc R . .
C34 C -0.2722(2) -0.45331(16) -0.17048(17) 0.0473(8) Uani 1 1 d . . .
C35 C -0.0322(2) -0.30016(17) -0.06975(16) 0.0437(7) Uani 1 1 d . . .
H35 H -0.0682 -0.2581 -0.0789 0.052 Uiso 1 1 calc R . .
C36 C 0.0420(2) -0.31228(19) -0.1217(2) 0.0573(9) Uani 1 1 d . . .
H36A H 0.0759 -0.3552 -0.1158 0.086 Uiso 1 1 calc R . .
H36B H 0.0929 -0.2653 -0.1076 0.086 Uiso 1 1 calc R . .
H36C H 0.0049 -0.3242 -0.1750 0.086 Uiso 1 1 calc R . .
C37 C 0.0263(3) -0.2733(2) 0.01476(19) 0.0672(11) Uani 1 1 d . . .
H37A H -0.0220 -0.2720 0.0476 0.101 Uiso 1 1 calc R . .
H37B H 0.0662 -0.2216 0.0273 0.101 Uiso 1 1 calc R . .
H37C H 0.0719 -0.3091 0.0232 0.101 Uiso 1 1 calc R . .
C38 C -0.3684(3) -0.46819(19) -0.2333(2) 0.0664(10) Uani 1 1 d . . .
H38 H -0.3832 -0.4170 -0.2364 0.080 Uiso 1 1 calc R . .
C39 C -0.4615(3) -0.5100(2) -0.2175(3) 0.0885(14) Uani 1 1 d . . .
H39A H -0.4538 -0.5634 -0.2221 0.133 Uiso 1 1 calc R . .
H39B H -0.5225 -0.5096 -0.2546 0.133 Uiso 1 1 calc R . .
H39C H -0.4678 -0.4840 -0.1656 0.133 Uiso 1 1 calc R . .
C40 C -0.3512(4) -0.5121(3) -0.3099(3) 0.1089(18) Uani 1 1 d . . .
H40A H -0.2879 -0.4873 -0.3173 0.163 Uiso 1 1 calc R . .
H40B H -0.4081 -0.5121 -0.3508 0.163 Uiso 1 1 calc R . .
H40C H -0.3465 -0.5652 -0.3113 0.163 Uiso 1 1 calc R . .
N41 N -0.42614(15) -0.25347(11) -0.17940(12) 0.0336(5) Uani 1 1 d . . .
C42 C -0.53373(18) -0.25862(14) -0.20456(15) 0.0351(6) Uani 1 1 d . . .
C43 C -0.5523(2) -0.21731(17) -0.26587(17) 0.0472(7) Uani 1 1 d . . .
H43A H -0.5181 -0.1627 -0.2439 0.057 Uiso 1 1 calc R . .
H43B H -0.5236 -0.2420 -0.3095 0.057 Uiso 1 1 calc R . .
C44 C -0.5867(2) -0.34327(15) -0.23999(17) 0.0417(7) Uani 1 1 d . . .
H44A H -0.5582 -0.3688 -0.2835 0.050 Uiso 1 1 calc R . .
H44B H -0.5748 -0.3706 -0.2013 0.050 Uiso 1 1 calc R . .
C45 C -0.5780(2) -0.21994(17) -0.13688(17) 0.0467(7) Uani 1 1 d . . .
H45A H -0.5439 -0.1655 -0.1132 0.056 Uiso 1 1 calc R . .
H45B H -0.5668 -0.2466 -0.0976 0.056 Uiso 1 1 calc R . .
C46 C -0.6666(2) -0.22181(19) -0.2937(2) 0.0598(9) Uani 1 1 d . . .
H46 H -0.6786 -0.1947 -0.3332 0.072 Uiso 1 1 calc R . .
C47 C -0.7179(2) -0.3061(2) -0.3290(2) 0.0614(9) Uani 1 1 d . . .
H47A H -0.6890 -0.3311 -0.3724 0.074 Uiso 1 1 calc R . .
H47B H -0.7916 -0.3096 -0.3487 0.074 Uiso 1 1 calc R . .
C48 C -0.7007(2) -0.34706(18) -0.26787(19) 0.0519(8) Uani 1 1 d . . .
H48 H -0.7352 -0.4021 -0.2905 0.062 Uiso 1 1 calc R . .
C49 C -0.7445(2) -0.30791(19) -0.2013(2) 0.0587(9) Uani 1 1 d . . .
H49A H -0.7342 -0.3346 -0.1620 0.070 Uiso 1 1 calc R . .
H49B H -0.8184 -0.3109 -0.2194 0.070 Uiso 1 1 calc R . .
C50 C -0.6926(2) -0.22414(19) -0.1664(2) 0.0593(9) Uani 1 1 d . . .
H50 H -0.7219 -0.1990 -0.1226 0.071 Uiso 1 1 calc R . .
C51 C -0.7085(2) -0.1821(2) -0.2255(2) 0.0698(11) Uani 1 1 d . . .
H51A H -0.6733 -0.1279 -0.2025 0.084 Uiso 1 1 calc R . .
H51B H -0.7819 -0.1824 -0.2428 0.084 Uiso 1 1 calc R . .
B100 B -0.2439(2) -0.25150(17) 0.35232(16) 0.0359(7) Uani 1 1 d . . .
C101 C -0.1861(2) -0.30488(14) 0.29374(14) 0.0386(6) Uani 1 1 d . . .
C102 C -0.0891(2) -0.27795(16) 0.28704(16) 0.0454(7) Uani 1 1 d . . .
H102 H -0.0530 -0.2296 0.3211 0.054 Uiso 1 1 calc R . .
C103 C -0.0436(2) -0.31957(18) 0.23219(17) 0.0529(8) Uani 1 1 d . . .
C104 C -0.0943(3) -0.38967(18) 0.18049(18) 0.0592(8) Uani 1 1 d . . .
H104 H -0.0636 -0.4181 0.1428 0.071 Uiso 1 1 calc R . .
C105 C -0.1909(3) -0.41709(16) 0.18522(16) 0.0515(8) Uani 1 1 d . . .
C106 C -0.2357(2) -0.37612(15) 0.24053(15) 0.0432(7) Uani 1 1 d . . .
H106 H -0.3020 -0.3968 0.2425 0.052 Uiso 1 1 calc R . .
C121 C -0.3206(2) -0.30006(14) 0.38733(14) 0.0372(6) Uani 1 1 d . . .
C122 C -0.2988(2) -0.36641(15) 0.40539(14) 0.0400(7) Uani 1 1 d . A .
H122 H -0.2435 -0.3885 0.3899 0.048 Uiso 1 1 calc R . .
C123 C -0.3561(2) -0.40080(15) 0.44547(15) 0.0455(8) Uani 1 1 d D . .
C124 C -0.4371(2) -0.37083(17) 0.46828(16) 0.0499(8) Uani 1 1 d . A .
H124 H -0.4756 -0.3942 0.4959 0.060 Uiso 1 1 calc R . .
C125 C -0.4615(2) -0.30630(17) 0.45033(16) 0.0484(8) Uani 1 1 d D . .
C126 C -0.4035(2) -0.27137(16) 0.41100(15) 0.0421(7) Uani 1 1 d . A .
H126 H -0.4210 -0.2265 0.4000 0.050 Uiso 1 1 calc R . .
C141 C -0.30546(19) -0.20722(14) 0.29790(14) 0.0345(6) Uani 1 1 d . . .
C142 C -0.4012(2) -0.24054(15) 0.24923(15) 0.0418(7) Uani 1 1 d . B .
H142 H -0.4359 -0.2865 0.2534 0.050 Uiso 1 1 calc R . .
C143 C -0.4474(2) -0.20910(17) 0.19515(16) 0.0463(7) Uani 1 1 d D . .
C144 C -0.3999(2) -0.14182(16) 0.18771(16) 0.0455(7) Uani 1 1 d . B .
H144 H -0.4313 -0.1199 0.1509 0.055 Uiso 1 1 calc R . .
C145 C -0.3051(2) -0.10716(15) 0.23561(15) 0.0404(7) Uani 1 1 d . . .
C146 C -0.2594(2) -0.13946(14) 0.28908(14) 0.0360(6) Uani 1 1 d . B .
H146 H -0.1944 -0.1145 0.3209 0.043 Uiso 1 1 calc R . .
C161 C -0.1626(2) -0.19317(15) 0.42840(14) 0.0364(6) Uani 1 1 d . . .
C162 C -0.1751(2) -0.11907(15) 0.46808(14) 0.0390(6) Uani 1 1 d . C .
H162 H -0.2317 -0.0991 0.4480 0.047 Uiso 1 1 calc R . .
C163 C -0.1076(2) -0.07409(16) 0.53557(16) 0.0465(7) Uani 1 1 d D . .
C164 C -0.0246(2) -0.10162(18) 0.56729(17) 0.0511(8) Uani 1 1 d . C .
H164 H 0.0223 -0.0708 0.6132 0.061 Uiso 1 1 calc R . .
C165 C -0.0126(2) -0.17496(17) 0.53010(16) 0.0479(8) Uani 1 1 d D . .
C166 C -0.0796(2) -0.21923(16) 0.46238(15) 0.0417(7) Uani 1 1 d . C .
H166 H -0.0686 -0.2694 0.4381 0.050 Uiso 1 1 calc R . .
C107 C 0.0615(3) -0.2865(2) 0.2309(2) 0.0720(10) Uani 1 1 d . . .
F108 F 0.09645(19) -0.33092(18) 0.17565(17) 0.1207(10) Uani 1 1 d . . .
F109 F 0.12634(19) -0.2739(2) 0.29494(17) 0.1462(13) Uani 1 1 d . . .
F110 F 0.0646(2) -0.22092(15) 0.21536(18) 0.1118(9) Uani 1 1 d . . .
C111 C -0.2509(4) -0.49189(18) 0.12883(19) 0.0718(11) Uani 1 1 d . . .
F112 F -0.1915(2) -0.53878(15) 0.09923(18) 0.1222(11) Uani 1 1 d . . .
F113 F -0.3082(3) -0.53108(14) 0.15813(16) 0.1352(11) Uani 1 1 d . . .
F114 F -0.3098(3) -0.48355(14) 0.07023(17) 0.1379(13) Uani 1 1 d . . .
C151 C -0.2514(3) -0.03430(17) 0.23028(17) 0.0538(8) Uani 1 1 d . B .
F152 F -0.2820(2) -0.02118(13) 0.16583(13) 0.1091(9) Uani 1 1 d . . .
F153 F -0.1516(2) -0.03159(13) 0.24013(17) 0.1061(8) Uani 1 1 d . . .
F154 F -0.2587(3) 0.02677(12) 0.28433(15) 0.1204(10) Uani 1 1 d . . .
C127 C -0.3313(3) -0.4709(2) 0.4640(2) 0.0613(10) Uani 0.871(2) 1 d PD A 1
F128 F -0.4046(2) -0.53230(13) 0.43006(18) 0.0956(10) Uani 0.871(2) 1 d PD A 1
F129 F -0.2489(2) -0.49365(14) 0.44336(19) 0.1030(9) Uani 0.871(2) 1 d PD A 1
F130 F -0.3194(4) -0.46331(15) 0.53784(14) 0.1254(15) Uani 0.871(2) 1 d PD A 1
C131 C -0.5490(4) -0.2733(4) 0.4729(4) 0.0662(10) Uani 0.596(3) 1 d PD A 1
F132 F -0.6215(3) -0.2771(3) 0.4130(2) 0.1109(14) Uani 0.596(3) 1 d PD A 1
F133 F -0.5924(4) -0.3054(3) 0.5168(3) 0.1424(14) Uani 0.596(3) 1 d PD A 1
F134 F -0.5248(4) -0.1968(3) 0.5073(3) 0.1245(18) Uani 0.596(3) 1 d PD A 1
C147 C -0.5500(4) -0.2497(4) 0.1462(3) 0.0656(11) Uani 0.650(3) 1 d PD B 1
F148 F -0.5486(3) -0.3189(3) 0.1004(3) 0.1211(17) Uani 0.650(3) 1 d PD B 1
F149 F -0.5911(3) -0.2122(2) 0.1020(3) 0.1256(14) Uani 0.650(3) 1 d PD B 1
F150 F -0.6189(3) -0.2646(4) 0.1842(3) 0.1292(19) Uani 0.650(3) 1 d PD B 1
C167 C -0.1216(4) 0.0046(2) 0.5756(3) 0.0594(10) Uani 0.755(3) 1 d PD C 1
F168 F -0.1537(3) 0.00869(19) 0.6378(2) 0.1372(13) Uani 0.755(3) 1 d PD C 1
F169 F -0.1834(3) 0.03461(19) 0.5334(2) 0.1391(17) Uani 0.755(3) 1 d PD C 1
F170 F -0.0371(3) 0.05679(16) 0.6009(2) 0.1054(13) Uani 0.755(3) 1 d PD C 1
C171 C 0.0717(3) -0.2092(3) 0.5638(3) 0.0656(11) Uani 0.783(3) 1 d PD C 1
F172 F 0.0386(3) -0.2675(2) 0.5870(2) 0.1214(12) Uani 0.783(3) 1 d PD C 1
F173 F 0.1347(3) -0.1610(2) 0.6242(2) 0.1221(14) Uani 0.783(3) 1 d PD C 1
F174 F 0.1248(2) -0.2389(3) 0.51348(19) 0.1261(14) Uani 0.783(3) 1 d PD C 1
C227 C -0.3223(12) -0.4659(7) 0.4670(8) 0.0613(10) Uani 0.129(2) 1 d PD A 2
F228 F -0.3842(13) -0.4987(9) 0.4991(11) 0.0956(10) Uani 0.129(2) 1 d PD A 2
F229 F -0.3227(15) -0.5205(9) 0.4047(9) 0.1030(9) Uani 0.129(2) 1 d PD A 2
F230 F -0.2355(14) -0.4518(10) 0.5157(9) 0.1254(15) Uani 0.129(2) 1 d PD A 2
C231 C -0.5475(6) -0.2744(5) 0.4754(5) 0.0662(10) Uani 0.404(3) 1 d PD A 2
F232 F -0.5783(5) -0.2212(5) 0.4467(4) 0.1109(14) Uani 0.404(3) 1 d PD A 2
F233 F -0.6285(6) -0.3265(5) 0.4623(5) 0.1424(14) Uani 0.404(3) 1 d PD A 2
F234 F -0.5291(6) -0.2380(5) 0.5503(4) 0.1245(18) Uani 0.404(3) 1 d PD A 2
C247 C -0.5446(7) -0.2452(7) 0.1397(6) 0.0656(11) Uani 0.350(3) 1 d PD B 2
F248 F -0.5471(6) -0.2518(5) 0.0681(4) 0.1211(17) Uani 0.350(3) 1 d PD B 2
F249 F -0.5750(7) -0.3138(4) 0.1411(5) 0.1256(14) Uani 0.350(3) 1 d PD B 2
F250 F -0.6164(6) -0.2076(6) 0.1587(6) 0.1292(19) Uani 0.350(3) 1 d PD B 2
C267 C -0.1283(9) 0.0010(6) 0.5762(7) 0.0594(10) Uani 0.245(3) 1 d PD C 2
F268 F -0.0751(10) 0.0325(6) 0.6451(6) 0.1372(13) Uani 0.245(3) 1 d PD C 2
F269 F -0.2229(8) 0.0023(6) 0.5779(7) 0.1391(17) Uani 0.245(3) 1 d PD C 2
F270 F -0.1114(9) 0.0510(5) 0.5401(7) 0.1054(13) Uani 0.245(3) 1 d PD C 2
C271 C 0.0810(8) -0.2008(7) 0.5585(7) 0.0656(11) Uani 0.217(3) 1 d PD C 2
F272 F 0.0804(10) -0.2082(7) 0.6269(7) 0.1214(12) Uani 0.217(3) 1 d PD C 2
F273 F 0.1684(8) -0.1603(7) 0.5675(7) 0.1221(14) Uani 0.217(3) 1 d PD C 2
F274 F 0.0861(10) -0.2726(8) 0.5240(8) 0.1261(14) Uani 0.217(3) 1 d PD C 2
O301 O -0.4259(3) -0.0309(3) -0.3293(3) 0.1493(16) Uani 1 1 d . . .
C302 C -0.5281(6) -0.0394(5) -0.3649(5) 0.199(4) Uani 1 1 d . . .
H30A H -0.5701 -0.0410 -0.3275 0.238 Uiso 1 1 calc R . .
H30B H -0.5486 -0.0888 -0.4070 0.238 Uiso 1 1 calc R . .
C303 C -0.5469(6) 0.0249(6) -0.3961(4) 0.226(4) Uani 1 1 d . . .
H30C H -0.5993 0.0516 -0.3754 0.272 Uiso 1 1 calc R . .
H30D H -0.5677 0.0068 -0.4528 0.272 Uiso 1 1 calc R . .
C304 C -0.4419(7) 0.0766(5) -0.3673(4) 0.197(3) Uani 1 1 d . . .
H30E H -0.4083 0.0742 -0.4102 0.237 Uiso 1 1 calc R . .
H30F H -0.4480 0.1307 -0.3435 0.237 Uiso 1 1 calc R . .
C305 C -0.3870(6) 0.0491(4) -0.3142(4) 0.158(3) Uani 1 1 d . . .
H30G H -0.3915 0.0785 -0.2621 0.189 Uiso 1 1 calc R . .
H30H H -0.3146 0.0558 -0.3165 0.189 Uiso 1 1 calc R . .
O401 O -0.0595(3) -0.4468(2) -0.3291(2) 0.1515(14) Uani 1 1 d . . .
C402 C -0.0358(8) -0.5055(4) -0.2993(5) 0.281(4) Uani 1 1 d . . .
H40D H -0.0913 -0.5235 -0.2777 0.337 Uiso 1 1 calc R . .
H40E H 0.0276 -0.4875 -0.2584 0.337 Uiso 1 1 calc R . .
C403 C -0.0230(8) -0.5653(4) -0.3616(4) 0.213(4) Uani 1 1 d . . .
H40F H 0.0395 -0.5853 -0.3464 0.255 Uiso 1 1 calc R . .
H40G H -0.0816 -0.6083 -0.3780 0.255 Uiso 1 1 calc R . .
C404 C -0.0166(8) -0.5372(4) -0.4166(5) 0.224(4) Uani 1 1 d . . .
H40H H -0.0769 -0.5596 -0.4597 0.269 Uiso 1 1 calc R . .
H40I H 0.0450 -0.5480 -0.4354 0.269 Uiso 1 1 calc R . .
C405 C -0.0110(5) -0.4517(3) -0.3829(4) 0.144(2) Uani 1 1 d . . .
H40J H 0.0603 -0.4248 -0.3619 0.172 Uiso 1 1 calc R . .
H40K H -0.0443 -0.4297 -0.4218 0.172 Uiso 1 1 calc R . .


_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 N41 1.648(2) . ?
Cr1 N1 1.992(2) . ?
Cr1 N8 1.9966(19) . ?
Cr1 N21 2.050(2) . ?
Cr1 N28 2.066(2) . ?
N1 C2 1.357(3) . ?
N1 C6 1.365(3) . ?
C2 C3 1.364(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.363(5) . ?
C5 C6 1.405(4) . ?
C6 C7 1.408(4) . ?
C7 N8 1.328(3) . ?
N8 C9 1.441(3) . ?
C9 C14 1.399(4) . ?
C9 C10 1.411(4) . ?
C10 C11 1.388(4) . ?
C10 C15 1.524(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.375(4) . ?
C13 C14 1.393(4) . ?
C14 C18 1.519(4) . ?
C15 C17 1.516(4) . ?
C15 C16 1.520(4) . ?
C18 C19 1.524(4) . ?
C18 C20 1.532(4) . ?
N21 C22 1.342(3) . ?
N21 C26 1.364(3) . ?
C22 C23 1.381(4) . ?
C23 C24 1.375(4) . ?
C24 C25 1.383(4) . ?
C25 C26 1.394(4) . ?
C26 C27 1.435(4) . ?
C27 N28 1.299(3) . ?
N28 C29 1.458(3) . ?
C29 C34 1.389(4) . ?
C29 C30 1.406(4) . ?
C30 C31 1.390(4) . ?
C30 C35 1.514(4) . ?
C31 C32 1.378(5) . ?
C32 C33 1.374(5) . ?
C33 C34 1.392(4) . ?
C34 C38 1.525(4) . ?
C35 C36 1.523(4) . ?
C35 C37 1.540(4) . ?
C38 C40 1.511(6) . ?
C38 C39 1.528(6) . ?
N41 C42 1.436(3) . ?
C42 C45 1.536(4) . ?
C42 C44 1.537(3) . ?
C42 C43 1.542(4) . ?
C43 C46 1.531(4) . ?
C44 C48 1.529(4) . ?
C45 C50 1.539(4) . ?
C46 C47 1.525(5) . ?
C46 C51 1.530(5) . ?
C47 C48 1.534(5) . ?
C48 C49 1.518(5) . ?
C49 C50 1.519(4) . ?
C50 C51 1.515(5) . ?
B100 C161 1.636(4) . ?
B100 C101 1.639(4) . ?
B100 C121 1.640(4) . ?
B100 C141 1.643(4) . ?
C101 C102 1.399(4) . ?
C101 C106 1.404(4) . ?
C102 C103 1.390(4) . ?
C103 C104 1.384(4) . ?
C103 C107 1.497(5) . ?
C104 C105 1.382(5) . ?
C105 C106 1.386(4) . ?
C105 C111 1.507(4) . ?
C121 C126 1.395(4) . ?
C121 C122 1.403(4) . ?
C122 C123 1.395(4) . ?
C123 C124 1.375(5) . ?
C123 C227 1.462(12) . ?
C123 C127 1.485(5) . ?
C124 C125 1.379(5) . ?
C125 C126 1.396(4) . ?
C125 C231 1.466(9) . ?
C125 C131 1.478(7) . ?
C141 C146 1.395(4) . ?
C141 C142 1.399(4) . ?
C142 C143 1.387(4) . ?
C143 C144 1.383(4) . ?
C143 C247 1.470(9) . ?
C143 C147 1.497(6) . ?
C144 C145 1.389(4) . ?
C145 C146 1.386(4) . ?
C145 C151 1.489(4) . ?
C161 C166 1.391(4) . ?
C161 C162 1.404(4) . ?
C162 C163 1.387(4) . ?
C163 C164 1.390(4) . ?
C163 C267 1.464(10) . ?
C163 C167 1.484(5) . ?
C164 C165 1.378(4) . ?
C165 C166 1.383(4) . ?
C165 C271 1.469(10) . ?
C165 C171 1.491(5) . ?
C107 F109 1.291(4) . ?
C107 F110 1.315(5) . ?
C107 F108 1.329(5) . ?
C111 F114 1.287(5) . ?
C111 F113 1.297(5) . ?
C111 F112 1.331(5) . ?
C151 F152 1.297(4) . ?
C151 F154 1.312(4) . ?
C151 F153 1.331(4) . ?
C127 F130 1.324(4) . ?
C127 F129 1.331(5) . ?
C127 F128 1.331(4) . ?
C131 F133 1.321(8) . ?
C131 F132 1.324(7) . ?
C131 F134 1.343(7) . ?
C147 F149 1.307(8) . ?
C147 F148 1.323(7) . ?
C147 F150 1.328(8) . ?
C167 F168 1.306(6) . ?
C167 F169 1.317(6) . ?
C167 F170 1.324(5) . ?
C171 F173 1.302(5) . ?
C171 F172 1.329(6) . ?
C171 F174 1.331(6) . ?
C227 F230 1.298(16) . ?
C227 F229 1.306(15) . ?
C227 F228 1.309(16) . ?
C231 F233 1.310(10) . ?
C231 F232 1.314(11) . ?
C231 F234 1.332(10) . ?
C247 F249 1.288(14) . ?
C247 F248 1.305(12) . ?
C247 F250 1.309(12) . ?
C267 F268 1.286(13) . ?
C267 F269 1.298(14) . ?
C267 F270 1.309(14) . ?
C271 F273 1.284(14) . ?
C271 F274 1.315(14) . ?
C271 F272 1.326(15) . ?
O301 C302 1.396(8) . ?
O301 C305 1.432(8) . ?
C302 C303 1.484(13) . ?
C303 C304 1.532(12) . ?
C304 C305 1.375(9) . ?
O401 C405 1.294(7) . ?
O401 C402 1.390(8) . ?
C402 C403 1.414(9) . ?
C403 C404 1.286(10) . ?
C404 C405 1.508(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N41 Cr1 N1 101.02(10) . . ?
N41 Cr1 N8 127.21(9) . . ?
N1 Cr1 N8 78.94(8) . . ?
N41 Cr1 N21 97.25(9) . . ?
N1 Cr1 N21 161.66(8) . . ?
N8 Cr1 N21 91.33(8) . . ?
N41 Cr1 N28 122.35(9) . . ?
N1 Cr1 N28 90.34(9) . . ?
N8 Cr1 N28 110.41(8) . . ?
N21 Cr1 N28 78.42(8) . . ?
C2 N1 C6 117.9(2) . . ?
C2 N1 Cr1 126.29(17) . . ?
C6 N1 Cr1 115.75(17) . . ?
N1 C2 C3 122.5(3) . . ?
C2 C3 C4 119.7(3) . . ?
C5 C4 C3 119.1(3) . . ?
C4 C5 C6 119.3(3) . . ?
N1 C6 C5 121.4(3) . . ?
N1 C6 C7 112.9(2) . . ?
C5 C6 C7 125.7(2) . . ?
N8 C7 C6 116.6(2) . . ?
C7 N8 C9 116.89(19) . . ?
C7 N8 Cr1 115.16(17) . . ?
C9 N8 Cr1 127.58(15) . . ?
C14 C9 C10 121.3(2) . . ?
C14 C9 N8 119.4(2) . . ?
C10 C9 N8 119.3(2) . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C15 120.4(2) . . ?
C9 C10 C15 121.7(2) . . ?
C12 C11 C10 121.3(3) . . ?
C13 C12 C11 119.8(3) . . ?
C12 C13 C14 121.4(3) . . ?
C13 C14 C9 118.2(3) . . ?
C13 C14 C18 120.3(3) . . ?
C9 C14 C18 121.5(2) . . ?
C17 C15 C16 109.7(3) . . ?
C17 C15 C10 112.0(2) . . ?
C16 C15 C10 113.3(2) . . ?
C14 C18 C19 110.0(2) . . ?
C14 C18 C20 112.5(3) . . ?
C19 C18 C20 111.4(3) . . ?
C22 N21 C26 118.1(2) . . ?
C22 N21 Cr1 127.19(18) . . ?
C26 N21 Cr1 114.65(17) . . ?
N21 C22 C23 122.6(3) . . ?
C24 C23 C22 119.5(3) . . ?
C23 C24 C25 119.2(3) . . ?
C24 C25 C26 118.9(3) . . ?
N21 C26 C25 121.8(3) . . ?
N21 C26 C27 114.3(2) . . ?
C25 C26 C27 124.0(3) . . ?
N28 C27 C26 117.7(2) . . ?
C27 N28 C29 116.8(2) . . ?
C27 N28 Cr1 114.80(18) . . ?
C29 N28 Cr1 127.75(17) . . ?
C34 C29 C30 122.5(3) . . ?
C34 C29 N28 119.2(2) . . ?
C30 C29 N28 118.3(2) . . ?
C31 C30 C29 117.0(3) . . ?
C31 C30 C35 121.3(2) . . ?
C29 C30 C35 121.6(2) . . ?
C32 C31 C30 121.6(3) . . ?
C33 C32 C31 120.0(3) . . ?
C32 C33 C34 121.2(3) . . ?
C29 C34 C33 117.7(3) . . ?
C29 C34 C38 122.2(3) . . ?
C33 C34 C38 120.1(3) . . ?
C30 C35 C36 109.9(2) . . ?
C30 C35 C37 113.6(3) . . ?
C36 C35 C37 110.0(3) . . ?
C40 C38 C34 110.4(3) . . ?
C40 C38 C39 110.2(3) . . ?
C34 C38 C39 113.5(3) . . ?
C42 N41 Cr1 174.47(19) . . ?
N41 C42 C45 110.2(2) . . ?
N41 C42 C44 110.5(2) . . ?
C45 C42 C44 109.2(2) . . ?
N41 C42 C43 108.2(2) . . ?
C45 C42 C43 109.7(2) . . ?
C44 C42 C43 108.9(2) . . ?
C46 C43 C42 109.4(2) . . ?
C48 C44 C42 109.5(2) . . ?
C42 C45 C50 108.8(2) . . ?
C47 C46 C51 110.9(3) . . ?
C47 C46 C43 109.2(3) . . ?
C51 C46 C43 108.6(3) . . ?
C46 C47 C48 109.1(3) . . ?
C49 C48 C44 109.9(3) . . ?
C49 C48 C47 109.5(3) . . ?
C44 C48 C47 109.1(3) . . ?
C48 C49 C50 109.9(3) . . ?
C51 C50 C49 110.4(3) . . ?
C51 C50 C45 109.4(3) . . ?
C49 C50 C45 109.5(3) . . ?
C50 C51 C46 109.4(3) . . ?
C161 B100 C101 111.3(2) . . ?
C161 B100 C121 103.7(2) . . ?
C101 B100 C121 114.4(2) . . ?
C161 B100 C141 113.8(2) . . ?
C101 B100 C141 102.1(2) . . ?
C121 B100 C141 111.9(2) . . ?
C102 C101 C106 115.7(3) . . ?
C102 C101 B100 121.8(2) . . ?
C106 C101 B100 122.0(2) . . ?
C103 C102 C101 122.3(3) . . ?
C104 C103 C102 120.7(3) . . ?
C104 C103 C107 121.1(3) . . ?
C102 C103 C107 118.1(3) . . ?
C105 C104 C103 118.1(3) . . ?
C104 C105 C106 121.2(3) . . ?
C104 C105 C111 120.4(3) . . ?
C106 C105 C111 118.4(3) . . ?
C105 C106 C101 122.0(3) . . ?
C126 C121 C122 116.0(3) . . ?
C126 C121 B100 121.3(2) . . ?
C122 C121 B100 122.1(3) . . ?
C123 C122 C121 121.7(3) . . ?
C124 C123 C122 120.8(3) . . ?
C124 C123 C227 121.5(7) . . ?
C122 C123 C227 117.5(7) . . ?
C124 C123 C127 118.5(3) . . ?
C122 C123 C127 120.6(3) . . ?
C227 C123 C127 5.2(6) . . ?
C123 C124 C125 118.9(3) . . ?
C124 C125 C126 120.3(3) . . ?
C124 C125 C231 118.5(5) . . ?
C126 C125 C231 121.2(5) . . ?
C124 C125 C131 120.4(4) . . ?
C126 C125 C131 119.4(4) . . ?
C231 C125 C131 2.2(6) . . ?
C121 C126 C125 122.3(3) . . ?
C146 C141 C142 115.5(2) . . ?
C146 C141 B100 121.7(2) . . ?
C142 C141 B100 122.1(2) . . ?
C143 C142 C141 122.6(3) . . ?
C144 C143 C142 120.6(2) . . ?
C144 C143 C247 115.3(6) . . ?
C142 C143 C247 124.0(6) . . ?
C144 C143 C147 121.5(4) . . ?
C142 C143 C147 117.9(4) . . ?
C247 C143 C147 7.1(7) . . ?
C143 C144 C145 118.1(3) . . ?
C146 C145 C144 120.7(3) . . ?
C146 C145 C151 119.1(2) . . ?
C144 C145 C151 120.1(3) . . ?
C145 C146 C141 122.4(2) . . ?
C166 C161 C162 115.6(2) . . ?
C166 C161 B100 119.7(2) . . ?
C162 C161 B100 124.4(2) . . ?
C163 C162 C161 122.1(3) . . ?
C162 C163 C164 120.7(3) . . ?
C162 C163 C267 119.2(5) . . ?
C164 C163 C267 120.0(5) . . ?
C162 C163 C167 121.0(3) . . ?
C164 C163 C167 118.3(3) . . ?
C267 C163 C167 4.3(6) . . ?
C165 C164 C163 118.0(3) . . ?
C164 C165 C166 121.1(3) . . ?
C164 C165 C271 117.9(5) . . ?
C166 C165 C271 120.5(5) . . ?
C164 C165 C171 120.3(3) . . ?
C166 C165 C171 118.6(3) . . ?
C271 C165 C171 9.3(6) . . ?
C165 C166 C161 122.6(3) . . ?
F109 C107 F110 107.2(4) . . ?
F109 C107 F108 108.0(3) . . ?
F110 C107 F108 103.6(3) . . ?
F109 C107 C103 112.9(3) . . ?
F110 C107 C103 112.0(3) . . ?
F108 C107 C103 112.6(3) . . ?
F114 C111 F113 106.1(4) . . ?
F114 C111 F112 104.4(3) . . ?
F113 C111 F112 105.8(3) . . ?
F114 C111 C105 113.7(3) . . ?
F113 C111 C105 113.7(3) . . ?
F112 C111 C105 112.3(4) . . ?
F152 C151 F154 106.4(3) . . ?
F152 C151 F153 106.3(3) . . ?
F154 C151 F153 103.2(3) . . ?
F152 C151 C145 114.5(3) . . ?
F154 C151 C145 112.9(3) . . ?
F153 C151 C145 112.6(3) . . ?
F130 C127 F129 107.4(4) . . ?
F130 C127 F128 103.7(3) . . ?
F129 C127 F128 104.4(3) . . ?
F130 C127 C123 112.7(3) . . ?
F129 C127 C123 114.5(3) . . ?
F128 C127 C123 113.2(3) . . ?
F133 C131 F132 106.8(5) . . ?
F133 C131 F134 108.8(6) . . ?
F132 C131 F134 101.0(6) . . ?
F133 C131 C125 114.7(5) . . ?
F132 C131 C125 112.4(5) . . ?
F134 C131 C125 112.1(5) . . ?
F149 C147 F148 106.1(5) . . ?
F149 C147 F150 105.5(5) . . ?
F148 C147 F150 102.6(6) . . ?
F149 C147 C143 113.3(5) . . ?
F148 C147 C143 113.0(5) . . ?
F150 C147 C143 115.2(5) . . ?
F168 C167 F169 107.5(5) . . ?
F168 C167 F170 102.7(4) . . ?
F169 C167 F170 103.6(4) . . ?
F168 C167 C163 112.9(4) . . ?
F169 C167 C163 114.7(3) . . ?
F170 C167 C163 114.4(4) . . ?
F173 C171 F172 104.5(4) . . ?
F173 C171 F174 108.2(4) . . ?
F172 C171 F174 104.6(4) . . ?
F173 C171 C165 113.8(4) . . ?
F172 C171 C165 112.7(4) . . ?
F174 C171 C165 112.4(4) . . ?
F230 C227 F229 110.3(15) . . ?
F230 C227 F228 102.8(14) . . ?
F229 C227 F228 103.7(14) . . ?
F230 C227 C123 116.9(12) . . ?
F229 C227 C123 108.5(12) . . ?
F228 C227 C123 113.8(13) . . ?
F233 C231 F232 105.9(8) . . ?
F233 C231 F234 104.0(8) . . ?
F232 C231 F234 101.4(8) . . ?
F233 C231 C125 113.7(7) . . ?
F232 C231 C125 116.2(8) . . ?
F234 C231 C125 114.2(7) . . ?
F249 C247 F248 105.7(9) . . ?
F249 C247 F250 104.2(10) . . ?
F248 C247 F250 107.5(10) . . ?
F249 C247 C143 111.6(9) . . ?
F248 C247 C143 116.8(8) . . ?
F250 C247 C143 110.2(8) . . ?
F268 C267 F269 107.3(11) . . ?
F268 C267 F270 105.5(10) . . ?
F269 C267 F270 101.2(11) . . ?
F268 C267 C163 115.8(10) . . ?
F269 C267 C163 114.8(9) . . ?
F270 C267 C163 110.8(10) . . ?
F273 C271 F274 107.0(12) . . ?
F273 C271 F272 104.5(11) . . ?
F274 C271 F272 97.2(12) . . ?
F273 C271 C165 120.7(11) . . ?
F274 C271 C165 115.4(9) . . ?
F272 C271 C165 109.0(10) . . ?
C302 O301 C305 103.9(5) . . ?
O301 C302 C303 111.4(7) . . ?
C302 C303 C304 101.0(6) . . ?
C305 C304 C303 106.3(7) . . ?
C304 C305 O301 109.9(7) . . ?
C405 O401 C402 104.9(5) . . ?
O401 C402 C403 105.7(6) . . ?
C404 C403 C402 107.6(6) . . ?
C403 C404 C405 105.5(6) . . ?
O401 C405 C404 103.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 669779'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1(2+)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[C46 H59 Cr N5]2+, 2 (C32 H12 B F24)-, (C H2 Cl2)'
_chemical_formula_sum            'C111 H85 B2 Cl2 Cr F48 N5'
_chemical_formula_weight         2545.36

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'
B B 0.0013 0.0007 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   18.3275(11)
_cell_length_b                   18.7403(11)
_cell_length_c                   63.453(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21794(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'transparent block'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10288
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9289
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
SADABS-2006/1 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
'2957 images at 0.3 deg. stepwise rotation in omega and phi, 43 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108856
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         22.50
_reflns_number_total             14197
_reflns_number_gt                9810
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker AXS Collect Software'
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0659P)²+22.9931P] where P=(Fo²+2Fc²)/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         14197
_refine_ls_number_parameters     1522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.49948(4) 0.30216(4) 0.118576(11) 0.03682(19) Uani 1 1 d . . .
N1 N 0.52205(18) 0.31787(18) 0.14992(5) 0.0382(9) Uani 1 1 d . . .
C2 C 0.5737(2) 0.2842(2) 0.16132(7) 0.0418(11) Uani 1 1 d . . .
H2 H 0.6002 0.2463 0.1550 0.050 Uiso 1 1 calc R . .
C3 C 0.5897(2) 0.3028(2) 0.18193(7) 0.0441(12) Uani 1 1 d . . .
H3 H 0.6270 0.2785 0.1895 0.053 Uiso 1 1 calc R . .
C4 C 0.5508(2) 0.3570(2) 0.19137(7) 0.0443(12) Uani 1 1 d . . .
H4 H 0.5614 0.3709 0.2054 0.053 Uiso 1 1 calc R . .
C5 C 0.4959(2) 0.3911(2) 0.18015(7) 0.0394(11) Uani 1 1 d . . .
H5 H 0.4675 0.4275 0.1866 0.047 Uiso 1 1 calc R . .
C6 C 0.4833(2) 0.3712(2) 0.15957(7) 0.0372(11) Uani 1 1 d . . .
C7 C 0.4272(2) 0.4024(2) 0.14614(7) 0.0395(11) Uani 1 1 d . . .
H7 H 0.3932 0.4361 0.1515 0.047 Uiso 1 1 calc R . .
N8 N 0.42524(18) 0.38266(17) 0.12678(6) 0.0357(8) Uani 1 1 d . . .
C9 C 0.3639(2) 0.4016(2) 0.11323(6) 0.0363(10) Uani 1 1 d . . .
C10 C 0.2987(2) 0.3624(2) 0.11571(7) 0.0385(11) Uani 1 1 d . . .
C11 C 0.2463(2) 0.3727(2) 0.10003(7) 0.0428(11) Uani 1 1 d . . .
H11 H 0.2021 0.3464 0.1008 0.051 Uiso 1 1 calc R . .
C12 C 0.2560(2) 0.4190(2) 0.08354(7) 0.0448(12) Uani 1 1 d . . .
H12 H 0.2196 0.4234 0.0730 0.054 Uiso 1 1 calc R . .
C13 C 0.3196(2) 0.4595(2) 0.08234(7) 0.0450(12) Uani 1 1 d . . .
H13 H 0.3253 0.4931 0.0713 0.054 Uiso 1 1 calc R . .
C14 C 0.3746(2) 0.4515(2) 0.09708(7) 0.0378(11) Uani 1 1 d . . .
C15 C 0.2840(2) 0.3137(2) 0.13429(7) 0.0412(11) Uani 1 1 d . . .
H15 H 0.3320 0.3018 0.1409 0.049 Uiso 1 1 calc R . .
C16 C 0.2471(3) 0.2436(3) 0.12812(8) 0.0562(13) Uani 1 1 d . . .
H16A H 0.2399 0.2143 0.1407 0.084 Uiso 1 1 calc R . .
H16B H 0.2780 0.2179 0.1181 0.084 Uiso 1 1 calc R . .
H16C H 0.1997 0.2538 0.1216 0.084 Uiso 1 1 calc R . .
C17 C 0.2379(3) 0.3528(3) 0.15083(8) 0.0623(14) Uani 1 1 d . . .
H17A H 0.2288 0.3210 0.1628 0.093 Uiso 1 1 calc R . .
H17B H 0.1912 0.3671 0.1446 0.093 Uiso 1 1 calc R . .
H17C H 0.2641 0.3953 0.1557 0.093 Uiso 1 1 calc R . .
C18 C 0.4432(2) 0.4970(2) 0.09660(7) 0.0424(11) Uani 1 1 d . . .
H18 H 0.4847 0.4662 0.1013 0.051 Uiso 1 1 calc R . .
C19 C 0.4364(3) 0.5582(2) 0.11251(7) 0.0489(12) Uani 1 1 d . . .
H19A H 0.4808 0.5873 0.1122 0.073 Uiso 1 1 calc R . .
H19B H 0.4297 0.5385 0.1267 0.073 Uiso 1 1 calc R . .
H19C H 0.3942 0.5879 0.1089 0.073 Uiso 1 1 calc R . .
C20 C 0.4624(3) 0.5264(2) 0.07486(7) 0.0500(12) Uani 1 1 d . . .
H20A H 0.5073 0.5547 0.0758 0.075 Uiso 1 1 calc R . .
H20B H 0.4225 0.5567 0.0698 0.075 Uiso 1 1 calc R . .
H20C H 0.4698 0.4867 0.0650 0.075 Uiso 1 1 calc R . .
N21 N 0.48565(19) 0.31853(18) 0.08662(6) 0.0390(9) Uani 1 1 d . . .
C22 C 0.4252(3) 0.3055(2) 0.07520(7) 0.0429(11) Uani 1 1 d . . .
H22 H 0.3838 0.2857 0.0820 0.051 Uiso 1 1 calc R . .
C23 C 0.4214(3) 0.3197(2) 0.05386(7) 0.0457(12) Uani 1 1 d . . .
H23 H 0.3776 0.3110 0.0463 0.055 Uiso 1 1 calc R . .
C24 C 0.4817(3) 0.3468(2) 0.04362(8) 0.0491(12) Uani 1 1 d . . .
H24 H 0.4800 0.3563 0.0289 0.059 Uiso 1 1 calc R . .
C25 C 0.5445(3) 0.3598(2) 0.05503(7) 0.0451(12) Uani 1 1 d . . .
H25 H 0.5868 0.3781 0.0483 0.054 Uiso 1 1 calc R . .
C26 C 0.5451(2) 0.3462(2) 0.07617(7) 0.0392(11) Uani 1 1 d . . .
C27 C 0.6071(2) 0.3591(2) 0.09025(8) 0.0406(11) Uani 1 1 d . . .
H27 H 0.6523 0.3754 0.0847 0.049 Uiso 1 1 calc R . .
N28 N 0.60010(18) 0.34811(18) 0.11006(6) 0.0390(9) Uani 1 1 d . . .
C29 C 0.6643(2) 0.3580(2) 0.12337(7) 0.0410(11) Uani 1 1 d . . .
C30 C 0.6734(2) 0.4233(2) 0.13363(7) 0.0395(11) Uani 1 1 d . . .
C31 C 0.7358(2) 0.4307(3) 0.14606(7) 0.0468(12) Uani 1 1 d . . .
H31 H 0.7445 0.4746 0.1531 0.056 Uiso 1 1 calc R . .
C32 C 0.7852(3) 0.3755(3) 0.14835(7) 0.0505(13) Uani 1 1 d . . .
H32 H 0.8277 0.3822 0.1567 0.061 Uiso 1 1 calc R . .
C33 C 0.7731(2) 0.3109(3) 0.13857(8) 0.0503(13) Uani 1 1 d . . .
H33 H 0.8070 0.2732 0.1405 0.060 Uiso 1 1 calc R . .
C34 C 0.7124(2) 0.3000(2) 0.12586(7) 0.0452(12) Uani 1 1 d . . .
C35 C 0.6201(2) 0.4847(2) 0.13047(7) 0.0419(11) Uani 1 1 d . . .
H35 H 0.5707 0.4636 0.1280 0.050 Uiso 1 1 calc R . .
C36 C 0.6408(3) 0.5275(2) 0.11073(7) 0.0481(12) Uani 1 1 d . . .
H36A H 0.6057 0.5665 0.1087 0.072 Uiso 1 1 calc R . .
H36B H 0.6399 0.4961 0.0984 0.072 Uiso 1 1 calc R . .
H36C H 0.6898 0.5474 0.1125 0.072 Uiso 1 1 calc R . .
C37 C 0.6147(3) 0.5336(2) 0.14979(7) 0.0498(12) Uani 1 1 d . . .
H37A H 0.5785 0.5710 0.1471 0.075 Uiso 1 1 calc R . .
H37B H 0.6624 0.5555 0.1525 0.075 Uiso 1 1 calc R . .
H37C H 0.5999 0.5055 0.1621 0.075 Uiso 1 1 calc R . .
C38 C 0.6992(3) 0.2282(3) 0.11525(9) 0.0582(14) Uani 1 1 d . . .
H38 H 0.6456 0.2246 0.1124 0.070 Uiso 1 1 calc R . .
C39 C 0.7199(3) 0.1648(3) 0.12942(10) 0.0764(18) Uani 1 1 d . . .
H39A H 0.6942 0.1688 0.1429 0.115 Uiso 1 1 calc R . .
H39B H 0.7727 0.1652 0.1319 0.115 Uiso 1 1 calc R . .
H39C H 0.7061 0.1201 0.1225 0.115 Uiso 1 1 calc R . .
C40 C 0.7382(3) 0.2237(3) 0.09381(9) 0.0747(17) Uani 1 1 d . . .
H40A H 0.7283 0.1773 0.0873 0.112 Uiso 1 1 calc R . .
H40B H 0.7909 0.2293 0.0959 0.112 Uiso 1 1 calc R . .
H40C H 0.7203 0.2618 0.0846 0.112 Uiso 1 1 calc R . .
N41 N 0.48220(18) 0.21592(17) 0.11833(5) 0.0369(9) Uani 1 1 d . . .
C42 C 0.4661(2) 0.1402(2) 0.11677(7) 0.0385(11) Uani 1 1 d . . .
C43 C 0.4182(2) 0.1279(2) 0.09707(7) 0.0405(11) Uani 1 1 d . . .
H43A H 0.4449 0.1426 0.0842 0.049 Uiso 1 1 calc R . .
H43B H 0.3729 0.1564 0.0981 0.049 Uiso 1 1 calc R . .
C44 C 0.5366(2) 0.0970(2) 0.11484(8) 0.0466(12) Uani 1 1 d . . .
H44A H 0.5679 0.1056 0.1273 0.056 Uiso 1 1 calc R . .
H44B H 0.5637 0.1120 0.1021 0.056 Uiso 1 1 calc R . .
C45 C 0.4246(3) 0.1182(2) 0.13678(7) 0.0442(12) Uani 1 1 d . . .
H45A H 0.3790 0.1462 0.1380 0.053 Uiso 1 1 calc R . .
H45B H 0.4549 0.1276 0.1494 0.053 Uiso 1 1 calc R . .
C46 C 0.3994(3) 0.0473(2) 0.09593(8) 0.0506(13) Uani 1 1 d . . .
H46 H 0.3680 0.0381 0.0833 0.061 Uiso 1 1 calc R . .
C47 C 0.4702(3) 0.0044(3) 0.09399(8) 0.0544(13) Uani 1 1 d . . .
H47A H 0.4588 -0.0471 0.0928 0.065 Uiso 1 1 calc R . .
H47B H 0.4969 0.0192 0.0811 0.065 Uiso 1 1 calc R . .
C48 C 0.5177(3) 0.0174(2) 0.11335(7) 0.0507(13) Uani 1 1 d . . .
H48 H 0.5636 -0.0111 0.1121 0.061 Uiso 1 1 calc R . .
C49 C 0.4763(3) -0.0053(2) 0.13319(7) 0.0530(13) Uani 1 1 d . . .
H49A H 0.4646 -0.0568 0.1324 0.064 Uiso 1 1 calc R . .
H49B H 0.5074 0.0025 0.1457 0.064 Uiso 1 1 calc R . .
C50 C 0.4065(3) 0.0375(2) 0.13530(7) 0.0484(12) Uani 1 1 d . . .
H50 H 0.3796 0.0221 0.1482 0.058 Uiso 1 1 calc R . .
C51 C 0.3583(3) 0.0259(3) 0.11580(7) 0.0535(13) Uani 1 1 d . . .
H51A H 0.3441 -0.0250 0.1149 0.064 Uiso 1 1 calc R . .
H51B H 0.3133 0.0547 0.1171 0.064 Uiso 1 1 calc R . .
B100 B -0.0052(3) 0.2537(3) 0.03751(8) 0.0374(12) Uani 1 1 d . . .
C101 C -0.0305(2) 0.2859(2) 0.06032(7) 0.0365(10) Uani 1 1 d . . .
C102 C -0.0116(2) 0.2601(2) 0.08015(7) 0.0362(10) Uani 1 1 d . . .
H102 H 0.0226 0.2221 0.0810 0.043 Uiso 1 1 calc R . .
C103 C -0.0400(2) 0.2872(2) 0.09886(7) 0.0382(11) Uani 1 1 d . . .
C104 C -0.0916(2) 0.3425(2) 0.09837(7) 0.0410(11) Uani 1 1 d . . .
H104 H -0.1114 0.3615 0.1110 0.049 Uiso 1 1 calc R . .
C105 C -0.1125(2) 0.3680(2) 0.07894(7) 0.0401(11) Uani 1 1 d . . .
C106 C -0.0832(2) 0.3409(2) 0.06043(7) 0.0384(11) Uani 1 1 d . . .
H106 H -0.0991 0.3601 0.0474 0.046 Uiso 1 1 calc R . .
C107 C -0.0196(3) 0.2571(3) 0.11951(7) 0.0443(12) Uani 1 1 d . . .
F108 F -0.05829(15) 0.19739(15) 0.12433(4) 0.0622(8) Uani 1 1 d . . .
F109 F -0.03161(18) 0.30081(16) 0.13557(4) 0.0715(9) Uani 1 1 d . . .
F110 F 0.05024(15) 0.23598(16) 0.12045(4) 0.0625(8) Uani 1 1 d . . .
C111 C -0.1686(3) 0.4262(3) 0.07729(8) 0.0479(12) Uani 1 1 d . . .
F112 F -0.14381(14) 0.48365(14) 0.06752(5) 0.0634(8) Uani 1 1 d . . .
F113 F -0.22817(14) 0.40439(15) 0.06642(5) 0.0606(8) Uani 1 1 d . . .
F114 F -0.19427(16) 0.44720(16) 0.09613(5) 0.0732(9) Uani 1 1 d . . .
C121 C 0.0252(2) 0.3167(2) 0.02190(7) 0.0355(10) Uani 1 1 d . . .
C122 C 0.0352(2) 0.3054(2) 0.00025(7) 0.0409(11) Uani 1 1 d . . .
H122 H 0.0214 0.2607 -0.0055 0.049 Uiso 1 1 calc R . .
C123 C 0.0649(2) 0.3570(2) -0.01320(7) 0.0409(11) Uani 1 1 d . . .
C124 C 0.0870(2) 0.4223(2) -0.00539(7) 0.0412(11) Uani 1 1 d . . .
H124 H 0.1066 0.4578 -0.0144 0.049 Uiso 1 1 calc R . .
C125 C 0.0797(2) 0.4344(2) 0.01586(7) 0.0393(11) Uani 1 1 d . . .
C126 C 0.0490(2) 0.3830(2) 0.02911(7) 0.0397(11) Uani 1 1 d . . .
H126 H 0.0442 0.3937 0.0437 0.048 Uiso 1 1 calc R . .
C127 C 0.0736(3) 0.3392(3) -0.03594(8) 0.0509(13) Uani 1 1 d . . .
F128 F 0.11763(15) 0.28187(16) -0.03918(4) 0.0647(8) Uani 1 1 d . . .
F129 F 0.10261(19) 0.39223(16) -0.04731(4) 0.0793(10) Uani 1 1 d . . .
F130 F 0.01057(16) 0.32142(15) -0.04544(4) 0.0605(8) Uani 1 1 d . . .
C131 C 0.1060(3) 0.5026(3) 0.02530(8) 0.0507(13) Uani 1 1 d . . .
F132 F 0.05752(16) 0.53308(15) 0.03826(5) 0.0682(8) Uani 1 1 d . . .
F133 F 0.1243(2) 0.55213(15) 0.01146(5) 0.0837(10) Uani 1 1 d . . .
F134 F 0.16542(16) 0.49201(15) 0.03761(5) 0.0764(9) Uani 1 1 d . . .
C141 C -0.0798(2) 0.2143(2) 0.02892(7) 0.0368(10) Uani 1 1 d . . .
C142 C -0.1047(2) 0.1532(2) 0.03911(7) 0.0382(11) Uani 1 1 d . . .
H142 H -0.0758 0.1335 0.0501 0.046 Uiso 1 1 calc R . .
C143 C -0.1702(2) 0.1196(2) 0.03396(7) 0.0390(11) Uani 1 1 d . . .
C144 C -0.2144(2) 0.1474(2) 0.01830(7) 0.0424(11) Uani 1 1 d . . .
H144 H -0.2594 0.1253 0.0148 0.051 Uiso 1 1 calc R . .
C145 C -0.1913(2) 0.2082(2) 0.00794(7) 0.0423(11) Uani 1 1 d . . .
C146 C -0.1256(2) 0.2418(2) 0.01324(7) 0.0413(11) Uani 1 1 d . . .
H146 H -0.1118 0.2842 0.0060 0.050 Uiso 1 1 calc R . .
C147 C -0.1942(2) 0.0555(2) 0.04591(7) 0.0417(11) Uani 1 1 d . . .
F148 F -0.22448(14) 0.07230(13) 0.06467(4) 0.0534(7) Uani 1 1 d . . .
F149 F -0.13915(14) 0.01089(13) 0.05074(4) 0.0541(7) Uani 1 1 d . . .
F150 F -0.24394(14) 0.01671(14) 0.03557(4) 0.0555(7) Uani 1 1 d . . .
C151 C -0.2384(3) 0.2398(3) -0.00860(8) 0.0564(14) Uani 1 1 d . . .
F152 F -0.20299(15) 0.27887(18) -0.02249(5) 0.0770(10) Uani 1 1 d . . .
F153 F -0.29221(18) 0.2781(2) -0.00140(5) 0.1094(15) Uani 1 1 d . . .
F154 F -0.2720(2) 0.1906(2) -0.02047(7) 0.1237(16) Uani 1 1 d . . .
C161 C 0.0614(2) 0.1949(2) 0.03874(6) 0.0353(10) Uani 1 1 d . . .
C162 C 0.1237(2) 0.2056(2) 0.05108(6) 0.0353(10) Uani 1 1 d . . .
H162 H 0.1264 0.2469 0.0597 0.042 Uiso 1 1 calc R . .
C163 C 0.1817(2) 0.1582(2) 0.05117(6) 0.0360(10) Uani 1 1 d . . .
C164 C 0.1814(2) 0.0984(2) 0.03812(6) 0.0383(11) Uani 1 1 d . . .
H164 H 0.2213 0.0660 0.0380 0.046 Uiso 1 1 calc R . .
C165 C 0.1214(2) 0.0875(2) 0.02532(6) 0.0376(11) Uani 1 1 d . . .
C166 C 0.0622(2) 0.1344(2) 0.02580(6) 0.0370(11) Uani 1 1 d . . .
H166 H 0.0212 0.1250 0.0171 0.044 Uiso 1 1 calc R . .
C167 C 0.2438(2) 0.1683(2) 0.06597(7) 0.0408(11) Uani 1 1 d . . .
F168 F 0.25843(13) 0.23779(13) 0.06992(4) 0.0510(7) Uani 1 1 d . . .
F169 F 0.23160(13) 0.13824(15) 0.08483(4) 0.0556(7) Uani 1 1 d . . .
F170 F 0.30686(13) 0.14019(14) 0.05899(4) 0.0527(7) Uani 1 1 d . . .
C171 C 0.1196(3) 0.0253(3) 0.01084(8) 0.0487(12) Uani 1 1 d . . .
F172 F 0.0681(2) -0.02197(17) 0.01611(5) 0.0946(11) Uani 1 1 d . . .
F173 F 0.1022(2) 0.04194(17) -0.00882(5) 0.0869(10) Uani 1 1 d . . .
F174 F 0.18104(19) -0.0099(2) 0.00970(7) 0.1164(15) Uani 1 1 d . . .
B200 B 0.1459(3) 0.2090(3) 0.24738(8) 0.0376(12) Uani 1 1 d . . .
C201 C 0.0915(2) 0.1487(2) 0.25769(7) 0.0373(11) Uani 1 1 d . . .
C202 C 0.0395(2) 0.1146(2) 0.24484(7) 0.0418(11) Uani 1 1 d . . .
H202 H 0.0390 0.1253 0.2302 0.050 Uiso 1 1 calc R . .
C203 C -0.0113(2) 0.0660(2) 0.25258(8) 0.0453(12) Uani 1 1 d . . .
C204 C -0.0134(2) 0.0498(2) 0.27370(8) 0.0468(12) Uani 1 1 d . . .
H204 H -0.0484 0.0171 0.2791 0.056 Uiso 1 1 calc R . .
C205 C 0.0367(2) 0.0822(2) 0.28704(7) 0.0420(11) Uani 1 1 d . . .
C206 C 0.0886(2) 0.1306(2) 0.27900(7) 0.0425(11) Uani 1 1 d . . .
H206 H 0.1226 0.1517 0.2884 0.051 Uiso 1 1 calc R . .
C207 C -0.0663(3) 0.0337(2) 0.23820(8) 0.0494(12) Uani 1 1 d . . .
F208 F -0.04517(15) 0.02991(15) 0.21803(4) 0.0625(8) Uani 1 1 d . . .
F209 F -0.12938(14) 0.07233(15) 0.23826(5) 0.0625(8) Uani 1 1 d . . .
F210 F -0.08551(15) -0.03278(14) 0.24393(5) 0.0656(8) Uani 1 1 d . . .
C211 C 0.0361(3) 0.0665(3) 0.30970(8) 0.0517(13) Uani 1 1 d . . .
F212 F 0.07535(16) 0.00977(17) 0.31554(4) 0.0755(9) Uani 1 1 d . . .
F213 F 0.05945(19) 0.12056(17) 0.32209(4) 0.0804(10) Uani 1 1 d . . .
F214 F -0.03143(15) 0.05181(16) 0.31715(4) 0.0667(8) Uani 1 1 d . . .
C221 C 0.0903(2) 0.2661(2) 0.23618(7) 0.0361(10) Uani 1 1 d . . .
C222 C 0.0890(2) 0.2827(2) 0.21484(7) 0.0376(11) Uani 1 1 d . . .
H222 H 0.1260 0.2635 0.2060 0.045 Uiso 1 1 calc R . .
C223 C 0.0357(2) 0.3265(2) 0.20573(7) 0.0385(11) Uani 1 1 d . . .
C224 C -0.0186(2) 0.3571(2) 0.21822(7) 0.0394(11) Uani 1 1 d . . .
H224 H -0.0546 0.3874 0.2123 0.047 Uiso 1 1 calc R . .
C225 C -0.0183(2) 0.3418(2) 0.23957(7) 0.0365(11) Uani 1 1 d . . .
C226 C 0.0336(2) 0.2965(2) 0.24805(7) 0.0369(10) Uani 1 1 d . . .
H226 H 0.0306 0.2854 0.2626 0.044 Uiso 1 1 calc R . .
C227 C 0.0365(3) 0.3408(3) 0.18278(8) 0.0505(12) Uani 1 1 d . . .
F228 F 0.06223(17) 0.28571(16) 0.17150(4) 0.0693(9) Uani 1 1 d . . .
F229 F -0.03081(14) 0.35495(16) 0.17507(4) 0.0630(8) Uani 1 1 d . . .
F230 F 0.07720(17) 0.39679(18) 0.17721(4) 0.0760(9) Uani 1 1 d . . .
C231 C -0.0782(3) 0.3710(3) 0.25316(7) 0.0449(12) Uani 1 1 d . . .
F232 F -0.05591(13) 0.38901(15) 0.27252(4) 0.0589(7) Uani 1 1 d . . .
F233 F -0.11052(14) 0.42861(15) 0.24490(4) 0.0603(8) Uani 1 1 d . . .
F234 F -0.13210(14) 0.32280(15) 0.25612(4) 0.0594(7) Uani 1 1 d . . .
C241 C 0.1974(2) 0.2473(2) 0.26521(6) 0.0373(11) Uani 1 1 d . . .
C242 C 0.1996(2) 0.3208(2) 0.26933(7) 0.0372(11) Uani 1 1 d . . .
H242 H 0.1683 0.3516 0.2617 0.045 Uiso 1 1 calc R . .
C243 C 0.2466(2) 0.3499(2) 0.28444(6) 0.0389(11) Uani 1 1 d . . .
C244 C 0.2929(2) 0.3071(2) 0.29608(7) 0.0442(11) Uani 1 1 d . . .
H244 H 0.3243 0.3272 0.3064 0.053 Uiso 1 1 calc R . .
C245 C 0.2925(2) 0.2342(3) 0.29230(7) 0.0434(11) Uani 1 1 d . . .
C246 C 0.2465(2) 0.2052(2) 0.27710(7) 0.0435(11) Uani 1 1 d . . .
H246 H 0.2481 0.1552 0.2746 0.052 Uiso 1 1 calc R . .
C247 C 0.2444(2) 0.4289(3) 0.28842(7) 0.0448(12) Uani 1 1 d . . .
F248 F 0.30107(15) 0.45140(14) 0.30009(4) 0.0644(8) Uani 1 1 d . . .
F249 F 0.24523(14) 0.46752(14) 0.27073(4) 0.0567(7) Uani 1 1 d . . .
F250 F 0.18406(14) 0.44925(14) 0.29900(4) 0.0599(8) Uani 1 1 d . . .
C251 C 0.3436(3) 0.1870(3) 0.30456(8) 0.0539(13) Uani 1 1 d . . .
F252 F 0.32213(16) 0.11987(16) 0.30572(5) 0.0712(9) Uani 1 1 d . . .
F253 F 0.41054(16) 0.18525(16) 0.29571(5) 0.0773(9) Uani 1 1 d . . .
F254 F 0.3541(2) 0.21039(18) 0.32417(5) 0.0949(12) Uani 1 1 d . . .
C261 C 0.2021(2) 0.1720(2) 0.23045(6) 0.0373(11) Uani 1 1 d . . .
C262 C 0.2062(2) 0.0986(2) 0.22649(7) 0.0411(11) Uani 1 1 d . . .
H262 H 0.1731 0.0676 0.2335 0.049 Uiso 1 1 calc R . .
C263 C 0.2570(2) 0.0694(2) 0.21261(7) 0.0415(11) Uani 1 1 d . . .
C264 C 0.3069(2) 0.1121(2) 0.20229(7) 0.0433(11) Uani 1 1 d . . .
H264 H 0.3417 0.0922 0.1929 0.052 Uiso 1 1 calc R . .
C265 C 0.3047(2) 0.1858(2) 0.20604(7) 0.0405(11) Uani 1 1 d . . .
C266 C 0.2538(2) 0.2142(2) 0.21988(6) 0.0381(11) Uani 1 1 d . . .
H266 H 0.2539 0.2642 0.2223 0.046 Uiso 1 1 calc R . .
C267 C 0.2575(3) -0.0095(3) 0.20894(8) 0.0537(13) Uani 1 1 d . . .
F268 F 0.19269(18) -0.03415(16) 0.20267(6) 0.0947(11) Uani 1 1 d . . .
F269 F 0.30232(18) -0.03047(16) 0.19390(6) 0.0884(11) Uani 1 1 d . . .
F270 F 0.2733(3) -0.04662(18) 0.22581(6) 0.1265(17) Uani 1 1 d . . .
C271 C 0.3591(3) 0.2326(3) 0.19531(8) 0.0491(12) Uani 1 1 d . . .
F272 F 0.34261(14) 0.30156(15) 0.19567(4) 0.0593(7) Uani 1 1 d . . .
F273 F 0.42585(15) 0.22775(17) 0.20394(5) 0.0742(9) Uani 1 1 d . . .
F274 F 0.36802(18) 0.21618(16) 0.17479(4) 0.0754(9) Uani 1 1 d . . .
C300 C 0.1428(3) 0.1280(3) 0.16952(8) 0.0588(14) Uani 1 1 d . . .
H30A H 0.1693 0.1469 0.1819 0.071 Uiso 1 1 calc R . .
H30B H 0.1310 0.1688 0.1602 0.071 Uiso 1 1 calc R . .
Cl1 Cl 0.19992(7) 0.06785(7) 0.15584(2) 0.0596(3) Uani 1 1 d . . .
Cl2 Cl 0.06128(8) 0.08786(8) 0.17797(2) 0.0757(4) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N41 1.647(3) . ?
Cr1 N1 2.053(4) . ?
Cr1 N21 2.066(4) . ?
Cr1 N8 2.097(3) . ?
Cr1 N28 2.106(4) . ?
N1 C2 1.348(5) . ?
N1 C6 1.370(5) . ?
C2 C3 1.385(6) . ?
C3 C4 1.377(6) . ?
C4 C5 1.388(6) . ?
C5 C6 1.378(6) . ?
C6 C7 1.458(6) . ?
C7 N8 1.284(5) . ?
N8 C9 1.459(5) . ?
C9 C14 1.400(6) . ?
C9 C10 1.412(6) . ?
C10 C11 1.396(6) . ?
C10 C15 1.515(6) . ?
C11 C12 1.371(6) . ?
C12 C13 1.393(6) . ?
C13 C14 1.383(6) . ?
C14 C18 1.521(6) . ?
C15 C16 1.527(6) . ?
C15 C17 1.534(6) . ?
C18 C20 1.527(6) . ?
C18 C19 1.533(6) . ?
N21 C22 1.346(5) . ?
N21 C26 1.377(5) . ?
C22 C23 1.382(6) . ?
C23 C24 1.378(6) . ?
C24 C25 1.383(6) . ?
C25 C26 1.365(6) . ?
C26 C27 1.466(6) . ?
C27 N28 1.281(5) . ?
N28 C29 1.459(5) . ?
C29 C30 1.396(6) . ?
C29 C34 1.408(6) . ?
C30 C31 1.396(6) . ?
C30 C35 1.523(6) . ?
C31 C32 1.381(6) . ?
C32 C33 1.378(7) . ?
C33 C34 1.390(6) . ?
C34 C38 1.524(6) . ?
C35 C37 1.534(6) . ?
C35 C36 1.536(6) . ?
C38 C39 1.537(7) . ?
C38 C40 1.540(7) . ?
N41 C42 1.452(5) . ?
C42 C44 1.530(6) . ?
C42 C45 1.537(6) . ?
C42 C43 1.544(6) . ?
C43 C46 1.550(6) . ?
C44 C48 1.535(6) . ?
C45 C50 1.551(6) . ?
C46 C51 1.522(6) . ?
C46 C47 1.532(6) . ?
C47 C48 1.525(6) . ?
C48 C49 1.529(7) . ?
C49 C50 1.517(6) . ?
C50 C51 1.535(6) . ?
B100 C101 1.635(7) . ?
B100 C121 1.638(6) . ?
B100 C161 1.645(6) . ?
B100 C141 1.648(6) . ?
C101 C102 1.392(6) . ?
C101 C106 1.412(6) . ?
C102 C103 1.392(6) . ?
C103 C104 1.403(6) . ?
C103 C107 1.474(6) . ?
C104 C105 1.377(6) . ?
C105 C106 1.388(6) . ?
C105 C111 1.502(6) . ?
C107 F109 1.326(5) . ?
C107 F110 1.342(5) . ?
C107 F108 1.359(5) . ?
C111 F112 1.323(5) . ?
C111 F114 1.343(5) . ?
C111 F113 1.354(5) . ?
C121 C126 1.394(6) . ?
C121 C122 1.403(6) . ?
C122 C123 1.399(6) . ?
C123 C124 1.382(6) . ?
C123 C127 1.490(6) . ?
C124 C125 1.373(6) . ?
C125 C126 1.396(6) . ?
C125 C131 1.491(6) . ?
C127 F129 1.338(5) . ?
C127 F130 1.345(5) . ?
C127 F128 1.359(5) . ?
C131 F133 1.322(5) . ?
C131 F132 1.339(5) . ?
C131 F134 1.354(5) . ?
C141 C142 1.392(6) . ?
C141 C146 1.400(6) . ?
C142 C143 1.394(6) . ?
C143 C144 1.385(6) . ?
C143 C147 1.488(6) . ?
C144 C145 1.382(6) . ?
C145 C146 1.401(6) . ?
C145 C151 1.482(6) . ?
C147 F150 1.337(5) . ?
C147 F149 1.346(5) . ?
C147 F148 1.350(5) . ?
C151 F153 1.303(6) . ?
C151 F152 1.317(5) . ?
C151 F154 1.340(6) . ?
C161 C162 1.399(6) . ?
C161 C166 1.401(6) . ?
C162 C163 1.385(6) . ?
C163 C164 1.393(6) . ?
C163 C167 1.488(6) . ?
C164 C165 1.382(6) . ?
C165 C166 1.397(6) . ?
C165 C171 1.485(6) . ?
C167 F169 1.342(5) . ?
C167 F170 1.344(5) . ?
C167 F168 1.353(5) . ?
C171 F174 1.308(5) . ?
C171 F173 1.324(5) . ?
C171 F172 1.336(5) . ?
B200 C241 1.639(6) . ?
B200 C221 1.640(6) . ?
B200 C261 1.642(6) . ?
B200 C201 1.642(6) . ?
C201 C206 1.395(6) . ?
C201 C202 1.408(6) . ?
C202 C203 1.391(6) . ?
C203 C204 1.374(6) . ?
C203 C207 1.489(6) . ?
C204 C205 1.388(6) . ?
C205 C206 1.410(6) . ?
C205 C211 1.468(6) . ?
C207 F208 1.339(5) . ?
C207 F210 1.344(5) . ?
C207 F209 1.364(5) . ?
C211 F212 1.335(5) . ?
C211 F213 1.352(5) . ?
C211 F214 1.353(5) . ?
C221 C222 1.390(6) . ?
C221 C226 1.404(6) . ?
C222 C223 1.401(6) . ?
C223 C224 1.395(6) . ?
C223 C227 1.481(6) . ?
C224 C225 1.385(6) . ?
C225 C226 1.383(6) . ?
C225 C231 1.500(6) . ?
C227 F230 1.335(5) . ?
C227 F228 1.341(5) . ?
C227 F229 1.354(5) . ?
C231 F232 1.338(5) . ?
C231 F233 1.339(5) . ?
C231 F234 1.351(5) . ?
C241 C242 1.402(6) . ?
C241 C246 1.414(6) . ?
C242 C243 1.399(6) . ?
C243 C244 1.382(6) . ?
C243 C247 1.502(6) . ?
C244 C245 1.389(6) . ?
C245 C246 1.392(6) . ?
C245 C251 1.505(6) . ?
C247 F249 1.335(5) . ?
C247 F248 1.344(5) . ?
C247 F250 1.348(5) . ?
C251 F252 1.321(6) . ?
C251 F254 1.333(5) . ?
C251 F253 1.349(6) . ?
C261 C262 1.401(6) . ?
C261 C266 1.405(6) . ?
C262 C263 1.394(6) . ?
C263 C264 1.380(6) . ?
C263 C267 1.498(6) . ?
C264 C265 1.401(6) . ?
C265 C266 1.388(6) . ?
C265 C271 1.492(6) . ?
C267 F270 1.308(6) . ?
C267 F269 1.318(5) . ?
C267 F268 1.335(6) . ?
C271 F272 1.328(5) . ?
C271 F273 1.343(5) . ?
C271 F274 1.348(5) . ?
C300 Cl2 1.757(5) . ?
C300 Cl1 1.767(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
N41 Cr1 N1 100.88(15) . . ?
N41 Cr1 N21 96.47(15) . . ?
N1 Cr1 N21 162.59(14) . . ?
N41 Cr1 N8 125.70(15) . . ?
N1 Cr1 N8 77.71(14) . . ?
N21 Cr1 N8 93.27(13) . . ?
N41 Cr1 N28 124.56(15) . . ?
N1 Cr1 N28 90.77(14) . . ?
N21 Cr1 N28 78.17(14) . . ?
N8 Cr1 N28 109.74(13) . . ?
C2 N1 C6 117.7(4) . . ?
C2 N1 Cr1 126.5(3) . . ?
C6 N1 Cr1 115.7(3) . . ?
N1 C2 C3 122.5(4) . . ?
C4 C3 C2 119.1(4) . . ?
C3 C4 C5 119.4(4) . . ?
C6 C5 C4 118.9(4) . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 C7 113.4(4) . . ?
C5 C6 C7 124.4(4) . . ?
N8 C7 C6 117.6(4) . . ?
C7 N8 C9 121.0(4) . . ?
C7 N8 Cr1 115.3(3) . . ?
C9 N8 Cr1 121.9(3) . . ?
C14 C9 C10 123.2(4) . . ?
C14 C9 N8 119.1(4) . . ?
C10 C9 N8 117.3(4) . . ?
C11 C10 C9 115.5(4) . . ?
C11 C10 C15 121.0(4) . . ?
C9 C10 C15 123.5(4) . . ?
C12 C11 C10 122.8(4) . . ?
C11 C12 C13 119.7(4) . . ?
C14 C13 C12 120.8(4) . . ?
C13 C14 C9 117.8(4) . . ?
C13 C14 C18 121.9(4) . . ?
C9 C14 C18 120.3(4) . . ?
C10 C15 C16 113.4(4) . . ?
C10 C15 C17 110.1(4) . . ?
C16 C15 C17 110.0(4) . . ?
C14 C18 C20 114.3(4) . . ?
C14 C18 C19 109.8(4) . . ?
C20 C18 C19 110.1(4) . . ?
C22 N21 C26 117.4(4) . . ?
C22 N21 Cr1 127.0(3) . . ?
C26 N21 Cr1 115.6(3) . . ?
N21 C22 C23 122.2(4) . . ?
C24 C23 C22 119.6(4) . . ?
C23 C24 C25 119.0(4) . . ?
C26 C25 C24 119.2(4) . . ?
C25 C26 N21 122.5(4) . . ?
C25 C26 C27 125.0(4) . . ?
N21 C26 C27 112.5(4) . . ?
N28 C27 C26 119.6(4) . . ?
C27 N28 C29 117.8(4) . . ?
C27 N28 Cr1 113.9(3) . . ?
C29 N28 Cr1 127.5(3) . . ?
C30 C29 C34 123.3(4) . . ?
C30 C29 N28 118.5(4) . . ?
C34 C29 N28 118.2(4) . . ?
C31 C30 C29 116.7(4) . . ?
C31 C30 C35 121.7(4) . . ?
C29 C30 C35 121.6(4) . . ?
C32 C31 C30 121.5(5) . . ?
C33 C32 C31 120.3(4) . . ?
C32 C33 C34 121.3(5) . . ?
C33 C34 C29 117.0(4) . . ?
C33 C34 C38 120.9(4) . . ?
C29 C34 C38 122.2(4) . . ?
C30 C35 C37 112.8(4) . . ?
C30 C35 C36 110.1(4) . . ?
C37 C35 C36 110.8(4) . . ?
C34 C38 C39 112.6(4) . . ?
C34 C38 C40 111.4(4) . . ?
C39 C38 C40 111.1(4) . . ?
C42 N41 Cr1 176.6(3) . . ?
N41 C42 C44 110.5(3) . . ?
N41 C42 C45 107.9(3) . . ?
C44 C42 C45 110.0(4) . . ?
N41 C42 C43 108.5(3) . . ?
C44 C42 C43 109.6(3) . . ?
C45 C42 C43 110.3(4) . . ?
C42 C43 C46 108.1(3) . . ?
C42 C44 C48 109.2(4) . . ?
C42 C45 C50 108.5(4) . . ?
C51 C46 C47 110.3(4) . . ?
C51 C46 C43 109.2(4) . . ?
C47 C46 C43 109.0(4) . . ?
C48 C47 C46 109.5(4) . . ?
C47 C48 C49 109.7(4) . . ?
C47 C48 C44 109.5(4) . . ?
C49 C48 C44 109.3(4) . . ?
C50 C49 C48 110.1(4) . . ?
C49 C50 C51 109.8(4) . . ?
C49 C50 C45 109.9(4) . . ?
C51 C50 C45 108.1(4) . . ?
C46 C51 C50 110.2(4) . . ?
C101 B100 C121 111.4(4) . . ?
C101 B100 C161 114.5(4) . . ?
C121 B100 C161 105.1(3) . . ?
C101 B100 C141 102.8(3) . . ?
C121 B100 C141 113.9(4) . . ?
C161 B100 C141 109.3(4) . . ?
C102 C101 C106 114.8(4) . . ?
C102 C101 B100 127.0(4) . . ?
C106 C101 B100 117.9(4) . . ?
C101 C102 C103 123.4(4) . . ?
C102 C103 C104 120.2(4) . . ?
C102 C103 C107 121.6(4) . . ?
C104 C103 C107 118.2(4) . . ?
C105 C104 C103 117.7(4) . . ?
C104 C105 C106 121.5(4) . . ?
C104 C105 C111 120.4(4) . . ?
C106 C105 C111 118.2(4) . . ?
C105 C106 C101 122.4(4) . . ?
F109 C107 F110 107.8(4) . . ?
F109 C107 F108 104.4(4) . . ?
F110 C107 F108 104.2(4) . . ?
F109 C107 C103 113.9(4) . . ?
F110 C107 C103 113.2(4) . . ?
F108 C107 C103 112.6(4) . . ?
F112 C111 F114 107.4(4) . . ?
F112 C111 F113 106.5(4) . . ?
F114 C111 F113 105.1(4) . . ?
F112 C111 C105 112.8(4) . . ?
F114 C111 C105 113.0(4) . . ?
F113 C111 C105 111.6(4) . . ?
C126 C121 C122 114.5(4) . . ?
C126 C121 B100 123.4(4) . . ?
C122 C121 B100 121.8(4) . . ?
C123 C122 C121 122.9(4) . . ?
C124 C123 C122 120.5(4) . . ?
C124 C123 C127 120.9(4) . . ?
C122 C123 C127 118.5(4) . . ?
C125 C124 C123 118.0(4) . . ?
C124 C125 C126 121.1(4) . . ?
C124 C125 C131 120.3(4) . . ?
C126 C125 C131 118.6(4) . . ?
C121 C126 C125 122.9(4) . . ?
F129 C127 F130 106.5(4) . . ?
F129 C127 F128 105.7(4) . . ?
F130 C127 F128 104.3(4) . . ?
F129 C127 C123 113.5(4) . . ?
F130 C127 C123 113.4(4) . . ?
F128 C127 C123 112.8(4) . . ?
F133 C131 F132 106.0(4) . . ?
F133 C131 F134 106.4(4) . . ?
F132 C131 F134 104.0(4) . . ?
F133 C131 C125 114.6(4) . . ?
F132 C131 C125 113.4(4) . . ?
F134 C131 C125 111.5(4) . . ?
C142 C141 C146 115.9(4) . . ?
C142 C141 B100 119.2(4) . . ?
C146 C141 B100 124.6(4) . . ?
C141 C142 C143 123.1(4) . . ?
C144 C143 C142 120.1(4) . . ?
C144 C143 C147 119.8(4) . . ?
C142 C143 C147 120.1(4) . . ?
C145 C144 C143 118.2(4) . . ?
C144 C145 C146 121.3(4) . . ?
C144 C145 C151 119.2(4) . . ?
C146 C145 C151 119.5(4) . . ?
C141 C146 C145 121.4(4) . . ?
F150 C147 F149 106.6(4) . . ?
F150 C147 F148 106.3(3) . . ?
F149 C147 F148 104.6(3) . . ?
F150 C147 C143 113.0(4) . . ?
F149 C147 C143 113.3(4) . . ?
F148 C147 C143 112.5(4) . . ?
F153 C151 F152 107.5(4) . . ?
F153 C151 F154 103.2(4) . . ?
F152 C151 F154 103.5(4) . . ?
F153 C151 C145 114.3(5) . . ?
F152 C151 C145 114.1(4) . . ?
F154 C151 C145 113.0(4) . . ?
C162 C161 C166 115.8(4) . . ?
C162 C161 B100 122.5(4) . . ?
C166 C161 B100 121.5(4) . . ?
C163 C162 C161 122.5(4) . . ?
C162 C163 C164 120.7(4) . . ?
C162 C163 C167 120.5(4) . . ?
C164 C163 C167 118.7(4) . . ?
C165 C164 C163 118.1(4) . . ?
C164 C165 C166 120.8(4) . . ?
C164 C165 C171 119.9(4) . . ?
C166 C165 C171 119.3(4) . . ?
C165 C166 C161 122.1(4) . . ?
F169 C167 F170 105.9(3) . . ?
F169 C167 F168 105.7(3) . . ?
F170 C167 F168 105.6(3) . . ?
F169 C167 C163 112.4(4) . . ?
F170 C167 C163 113.6(4) . . ?
F168 C167 C163 113.0(4) . . ?
F174 C171 F173 105.9(4) . . ?
F174 C171 F172 106.7(4) . . ?
F173 C171 F172 102.9(4) . . ?
F174 C171 C165 114.2(4) . . ?
F173 C171 C165 113.8(4) . . ?
F172 C171 C165 112.4(4) . . ?
C241 B200 C221 111.8(4) . . ?
C241 B200 C261 105.9(3) . . ?
C221 B200 C261 112.5(4) . . ?
C241 B200 C201 112.1(4) . . ?
C221 B200 C201 104.2(3) . . ?
C261 B200 C201 110.5(4) . . ?
C206 C201 C202 115.2(4) . . ?
C206 C201 B200 125.2(4) . . ?
C202 C201 B200 119.5(4) . . ?
C203 C202 C201 123.0(4) . . ?
C204 C203 C202 120.5(4) . . ?
C204 C203 C207 119.3(4) . . ?
C202 C203 C207 120.2(4) . . ?
C203 C204 C205 118.7(4) . . ?
C204 C205 C206 120.4(4) . . ?
C204 C205 C211 120.3(4) . . ?
C206 C205 C211 119.2(4) . . ?
C201 C206 C205 122.2(4) . . ?
F208 C207 F210 106.6(4) . . ?
F208 C207 F209 106.0(4) . . ?
F210 C207 F209 105.6(4) . . ?
F208 C207 C203 114.3(4) . . ?
F210 C207 C203 112.8(4) . . ?
F209 C207 C203 110.8(4) . . ?
F212 C211 F213 105.4(4) . . ?
F212 C211 F214 103.5(4) . . ?
F213 C211 F214 103.8(4) . . ?
F212 C211 C205 115.3(4) . . ?
F213 C211 C205 114.6(4) . . ?
F214 C211 C205 112.9(4) . . ?
C222 C221 C226 114.8(4) . . ?
C222 C221 B200 125.4(4) . . ?
C226 C221 B200 119.5(4) . . ?
C221 C222 C223 123.0(4) . . ?
C224 C223 C222 120.2(4) . . ?
C224 C223 C227 119.5(4) . . ?
C222 C223 C227 120.3(4) . . ?
C225 C224 C223 117.9(4) . . ?
C226 C225 C224 120.7(4) . . ?
C226 C225 C231 120.2(4) . . ?
C224 C225 C231 118.9(4) . . ?
C225 C226 C221 123.3(4) . . ?
F230 C227 F228 105.5(4) . . ?
F230 C227 F229 105.0(4) . . ?
F228 C227 F229 106.1(4) . . ?
F230 C227 C223 114.1(4) . . ?
F228 C227 C223 112.9(4) . . ?
F229 C227 C223 112.4(4) . . ?
F232 C231 F233 106.9(4) . . ?
F232 C231 F234 105.4(4) . . ?
F233 C231 F234 105.7(4) . . ?
F232 C231 C225 113.3(4) . . ?
F233 C231 C225 113.1(4) . . ?
F234 C231 C225 111.8(4) . . ?
C242 C241 C246 115.5(4) . . ?
C242 C241 B200 125.1(4) . . ?
C246 C241 B200 119.4(4) . . ?
C243 C242 C241 121.9(4) . . ?
C244 C243 C242 121.1(4) . . ?
C244 C243 C247 119.9(4) . . ?
C242 C243 C247 118.9(4) . . ?
C243 C244 C245 118.4(4) . . ?
C244 C245 C246 120.5(4) . . ?
C244 C245 C251 119.1(4) . . ?
C246 C245 C251 120.5(4) . . ?
C245 C246 C241 122.5(4) . . ?
F249 C247 F248 106.5(4) . . ?
F249 C247 F250 106.0(4) . . ?
F248 C247 F250 105.7(4) . . ?
F249 C247 C243 113.1(4) . . ?
F248 C247 C243 112.4(4) . . ?
F250 C247 C243 112.6(4) . . ?
F252 C251 F254 107.7(4) . . ?
F252 C251 F253 105.7(4) . . ?
F254 C251 F253 105.4(4) . . ?
F252 C251 C245 113.7(4) . . ?
F254 C251 C245 112.3(4) . . ?
F253 C251 C245 111.4(4) . . ?
C262 C261 C266 115.5(4) . . ?
C262 C261 B200 124.5(4) . . ?
C266 C261 B200 119.9(4) . . ?
C263 C262 C261 122.3(4) . . ?
C264 C263 C262 121.0(4) . . ?
C264 C263 C267 119.7(4) . . ?
C262 C263 C267 119.3(4) . . ?
C263 C264 C265 118.2(4) . . ?
C266 C265 C264 120.3(4) . . ?
C266 C265 C271 120.9(4) . . ?
C264 C265 C271 118.9(4) . . ?
C265 C266 C261 122.7(4) . . ?
F270 C267 F269 107.3(4) . . ?
F270 C267 F268 104.9(5) . . ?
F269 C267 F268 103.6(4) . . ?
F270 C267 C263 113.5(4) . . ?
F269 C267 C263 114.2(4) . . ?
F268 C267 C263 112.4(4) . . ?
F272 C271 F273 105.4(4) . . ?
F272 C271 F274 105.4(4) . . ?
F273 C271 F274 105.6(4) . . ?
F272 C271 C265 114.3(4) . . ?
F273 C271 C265 112.5(4) . . ?
F274 C271 C265 112.8(4) . . ?
Cl2 C300 Cl1 112.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.057


#===END




_database_code_depnum_ccdc_archive 'CCDC 669780'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_71022cm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cu2 N4 O4'
_chemical_formula_weight         703.67

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   10.6258(12)
_cell_length_b                   8.5953(10)
_cell_length_c                   15.2192(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.317(2)
_cell_angle_gamma                90.00
_cell_volume                     1358.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7026
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2664
_reflns_number_gt                2374
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0475P)²+0.8035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2664
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62317(4) 0.87915(5) 0.05070(3) 0.02941(17) Uani 1 1 d . . .
N1 N 0.7454(2) 0.9971(3) -0.00453(17) 0.0271(6) Uani 1 1 d . . .
N2 N 0.5117(2) 0.7390(3) 0.10334(17) 0.0277(6) Uani 1 1 d . . .
O1 O 0.7425(2) 0.9216(3) 0.16208(15) 0.0334(6) Uani 1 1 d . . .
O2 O 0.5053(2) 0.8345(3) -0.06175(16) 0.0370(6) Uani 1 1 d . . .
C1 C 0.8317(3) 1.0212(4) 0.1510(2) 0.0276(7) Uani 1 1 d . . .
C2 C 0.9226(3) 1.0866(4) 0.2194(2) 0.0357(8) Uani 1 1 d . . .
H2 H 0.9240 1.0603 0.2789 0.043 Uiso 1 1 calc R . .
C3 C 1.0124(3) 1.1922(4) 0.1995(3) 0.0393(9) Uani 1 1 d . . .
H3 H 1.0723 1.2352 0.2469 0.047 Uiso 1 1 calc R . .
C4 C 1.0165(3) 1.2350(5) 0.1150(3) 0.0403(9) Uani 1 1 d . . .
H4 H 1.0768 1.3074 0.1049 0.048 Uiso 1 1 calc R . .
C5 C 0.9282(3) 1.1688(4) 0.0416(2) 0.0325(8) Uani 1 1 d . . .
C6 C 0.9230(3) 1.1996(5) -0.0499(2) 0.0392(9) Uani 1 1 d . . .
H6 H 0.9813 1.2688 -0.0662 0.047 Uiso 1 1 calc R . .
C7 C 0.8335(4) 1.1289(4) -0.1148(3) 0.0386(9) Uani 1 1 d . . .
H7 H 0.8314 1.1473 -0.1753 0.046 Uiso 1 1 calc R . .
C8 C 0.7445(3) 1.0280(4) -0.0892(2) 0.0328(8) Uani 1 1 d . . .
H8 H 0.6825 0.9810 -0.1337 0.039 Uiso 1 1 calc R . .
C9 C 0.8371(3) 1.0642(4) 0.0607(2) 0.0271(7) Uani 1 1 d . . .
C10 C 0.4266(3) 0.7202(4) -0.0529(2) 0.0285(7) Uani 1 1 d . . .
C11 C 0.3434(3) 0.6477(4) -0.1223(2) 0.0346(8) Uani 1 1 d . . .
H11 H 0.3414 0.6784 -0.1812 0.042 Uiso 1 1 calc R . .
C12 C 0.2614(3) 0.5279(4) -0.1059(3) 0.0378(9) Uani 1 1 d . . .
H12 H 0.2062 0.4808 -0.1542 0.045 Uiso 1 1 calc R . .
C13 C 0.2610(3) 0.4794(4) -0.0211(2) 0.0357(8) Uani 1 1 d . . .
H13 H 0.2061 0.3996 -0.0121 0.043 Uiso 1 1 calc R . .
C14 C 0.3425(3) 0.5485(4) 0.0527(2) 0.0295(7) Uani 1 1 d . . .
C15 C 0.3492(3) 0.5115(4) 0.1442(2) 0.0345(8) Uani 1 1 d . . .
H15 H 0.2958 0.4348 0.1592 0.041 Uiso 1 1 calc R . .
C16 C 0.4336(3) 0.5876(4) 0.2107(2) 0.0348(8) Uani 1 1 d . . .
H16 H 0.4364 0.5652 0.2708 0.042 Uiso 1 1 calc R . .
C17 C 0.5155(3) 0.6993(4) 0.1867(2) 0.0331(8) Uani 1 1 d . . .
H17 H 0.5753 0.7475 0.2320 0.040 Uiso 1 1 calc R . .
C18 C 0.4264(3) 0.6669(4) 0.0362(2) 0.0265(7) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.922(2) . ?
Cu1 O2 1.932(2) . ?
Cu1 N1 1.972(3) . ?
Cu1 N2 1.975(3) . ?
N1 C8 1.314(4) . ?
N1 C9 1.362(4) . ?
N2 C17 1.306(4) . ?
N2 C18 1.362(4) . ?
O1 C1 1.315(4) . ?
O2 C10 1.315(4) . ?
C1 C2 1.380(5) . ?
C1 C9 1.435(5) . ?
C2 C3 1.397(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.348(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(5) . ?
C4 H4 0.9300 . ?
C5 C9 1.398(5) . ?
C5 C6 1.407(5) . ?
C6 C7 1.359(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C10 C11 1.374(5) . ?
C10 C18 1.432(5) . ?
C11 C12 1.405(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(5) . ?
C13 H13 0.9300 . ?
C14 C18 1.410(5) . ?
C14 C15 1.415(5) . ?
C15 C16 1.367(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?

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
O1 Cu1 O2 179.11(11) . . ?
O1 Cu1 N1 84.72(10) . . ?
O2 Cu1 N1 94.95(10) . . ?
O1 Cu1 N2 95.60(10) . . ?
O2 Cu1 N2 84.64(10) . . ?
N1 Cu1 N2 173.32(11) . . ?
C8 N1 C9 119.0(3) . . ?
C8 N1 Cu1 130.8(2) . . ?
C9 N1 Cu1 109.9(2) . . ?
C17 N2 C18 119.2(3) . . ?
C17 N2 Cu1 131.1(2) . . ?
C18 N2 Cu1 109.5(2) . . ?
C1 O1 Cu1 111.6(2) . . ?
C10 O2 Cu1 111.3(2) . . ?
O1 C1 C2 125.2(3) . . ?
O1 C1 C9 117.9(3) . . ?
C2 C1 C9 117.0(3) . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C9 C5 C6 116.4(3) . . ?
C9 C5 C4 117.7(3) . . ?
C6 C5 C4 125.8(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N1 C8 C7 122.3(3) . . ?
N1 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
N1 C9 C5 122.7(3) . . ?
N1 C9 C1 114.9(3) . . ?
C5 C9 C1 122.4(3) . . ?
O2 C10 C11 125.4(3) . . ?
O2 C10 C18 117.7(3) . . ?
C11 C10 C18 116.9(3) . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C18 118.1(3) . . ?
C13 C14 C15 126.0(3) . . ?
C18 C14 C15 115.9(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N2 C17 C16 122.8(3) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N2 C18 C14 122.7(3) . . ?
N2 C18 C10 115.5(3) . . ?
C14 C18 C10 121.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.084


_database_code_depnum_ccdc_archive 'CCDC 669781'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_chemical_name_systematic        
;
[(S)-1-benzylpyrrolidin-2-yl)di(naphthalen-1-yl)]methanol
;
_chemical_formula_moiety         'C32 H29 N O'
_chemical_formula_weight         443.56
_exptl_crystal_colour            colorless
_chemical_melting_point          '415-417 K'
_exptl_crystal_description       prism
_exptl_crystal_preparation       'Hexane and EtOAc'
_cell_length_a                   12.726(3)
_cell_length_b                   13.004(3)
_cell_length_c                   14.943(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2472.8(10)
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.191
_diffrn_ambient_temperature      296(2)K

_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0763

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
N1 N 0.28155(17) 0.52433(15) 0.24026(16) 0.0784(6) Uani 1 1 d . . .
O1 O 0.21476(12) 0.39207(16) 0.11318(11) 0.0833(5) Uani 1 1 d . . .
H1 H 0.2725 0.4169 0.1244 0.125 Uiso 1 1 calc R . .
C1 C 0.14943(18) 0.3975(2) 0.19146(17) 0.0679(7) Uani 1 1 d . . .
C2 C 0.1854(2) 0.3164(2) 0.26065(18) 0.0697(7) Uani 1 1 d . . .
C3 C 0.2767(2) 0.2631(2) 0.2451(2) 0.0854(8) Uani 1 1 d . . .
H3 H 0.3145 0.2760 0.1930 0.102 Uiso 1 1 calc R . .
C4 C 0.3148(3) 0.1886(3) 0.3068(3) 0.1125(12) Uani 1 1 d . . .
H4 H 0.3772 0.1538 0.2954 0.135 Uiso 1 1 calc R . .
C5 C 0.2595(4) 0.1690(3) 0.3820(3) 0.1234(15) Uani 1 1 d . . .
H5 H 0.2847 0.1202 0.4221 0.148 Uiso 1 1 calc R . .
C6 C 0.1652(3) 0.2200(3) 0.4015(2) 0.1026(11) Uani 1 1 d . . .
C7 C 0.1079(4) 0.1964(3) 0.4809(3) 0.1345(18) Uani 1 1 d . . .
H7 H 0.1321 0.1452 0.5192 0.161 Uiso 1 1 calc R . .
C8 C 0.0192(5) 0.2475(4) 0.5005(3) 0.151(2) Uani 1 1 d . . .
H8 H -0.0180 0.2307 0.5521 0.181 Uiso 1 1 calc R . .
C9 C -0.0169(3) 0.3236(3) 0.4460(2) 0.1174(13) Uani 1 1 d . . .
H9 H -0.0779 0.3590 0.4610 0.141 Uiso 1 1 calc R . .
C10 C 0.0360(2) 0.3482(2) 0.36917(19) 0.0899(9) Uani 1 1 d . . .
H10 H 0.0102 0.4009 0.3332 0.108 Uiso 1 1 calc R . .
C11 C 0.1279(2) 0.2968(2) 0.3428(2) 0.0763(8) Uani 1 1 d . . .
C12 C 0.0381(2) 0.3727(2) 0.15924(17) 0.0701(7) Uani 1 1 d . . .
C13 C -0.0445(2) 0.4377(2) 0.17783(18) 0.0864(8) Uani 1 1 d . . .
H13 H -0.0312 0.4993 0.2073 0.104 Uiso 1 1 calc R . .
C14 C -0.1482(2) 0.4134(3) 0.1536(2) 0.0991(10) Uani 1 1 d . . .
H14 H -0.2023 0.4583 0.1686 0.119 Uiso 1 1 calc R . .
C15 C -0.1708(2) 0.3264(3) 0.1091(2) 0.1019(11) Uani 1 1 d . . .
H15 H -0.2399 0.3114 0.0938 0.122 Uiso 1 1 calc R . .
C16 C -0.0888(2) 0.2573(3) 0.08547(19) 0.0845(9) Uani 1 1 d . . .
C17 C -0.1114(3) 0.1682(3) 0.0358(2) 0.1025(11) Uani 1 1 d . . .
H17 H -0.1805 0.1555 0.0188 0.123 Uiso 1 1 calc R . .
C18 C -0.0355(3) 0.1001(3) 0.0116(2) 0.1075(11) Uani 1 1 d . . .
H18 H -0.0522 0.0412 -0.0206 0.129 Uiso 1 1 calc R . .
C19 C 0.0694(2) 0.1211(3) 0.0366(2) 0.1023(10) Uani 1 1 d . . .
H19 H 0.1225 0.0758 0.0201 0.123 Uiso 1 1 calc R . .
C20 C 0.0934(2) 0.2065(2) 0.08453(17) 0.0812(8) Uani 1 1 d . . .
H20 H 0.1630 0.2177 0.1006 0.097 Uiso 1 1 calc R . .
C21 C 0.0165(2) 0.2796(2) 0.11115(18) 0.0737(7) Uani 1 1 d . . .
C22 C 0.1668(2) 0.50880(19) 0.22776(18) 0.0791(8) Uani 1 1 d . . .
H22 H 0.1300 0.5177 0.2848 0.095 Uiso 1 1 calc R . .
C23 C 0.1332(2) 0.5937(2) 0.1611(2) 0.1126(11) Uani 1 1 d . . .
H23A H 0.0955 0.5642 0.1109 0.135 Uiso 1 1 calc R . .
H23B H 0.0884 0.6438 0.1903 0.135 Uiso 1 1 calc R . .
C24 C 0.2361(2) 0.6441(3) 0.1294(3) 0.1342(14) Uani 1 1 d . . .
H24A H 0.2629 0.6109 0.0760 0.161 Uiso 1 1 calc R . .
H24B H 0.2262 0.7168 0.1174 0.161 Uiso 1 1 calc R . .
C25 C 0.3082(3) 0.6281(2) 0.2069(3) 0.1175(12) Uani 1 1 d . . .
H25A H 0.3811 0.6312 0.1880 0.141 Uiso 1 1 calc R . .
H25B H 0.2964 0.6796 0.2528 0.141 Uiso 1 1 calc R . .
C26 C 0.3233(2) 0.5068(2) 0.33100(19) 0.0865(8) Uani 1 1 d . . .
H26A H 0.2952 0.4427 0.3541 0.104 Uiso 1 1 calc R . .
H26B H 0.2999 0.5618 0.3700 0.104 Uiso 1 1 calc R . .
C27 C 0.4941(3) 0.4366(2) 0.2770(2) 0.0922(9) Uani 1 1 d . . .
H27 H 0.4566 0.3969 0.2363 0.111 Uiso 1 1 calc R . .
C28 C 0.4412(2) 0.5021(2) 0.33255(19) 0.0782(7) Uani 1 1 d . . .
C29 C 0.4982(3) 0.5595(2) 0.3920(2) 0.0948(9) Uani 1 1 d . . .
H29 H 0.4637 0.6036 0.4312 0.114 Uiso 1 1 calc R . .
C30 C 0.6065(3) 0.5527(3) 0.3943(2) 0.1102(11) Uani 1 1 d . . .
H30 H 0.6444 0.5932 0.4341 0.132 Uiso 1 1 calc R . .
C31 C 0.6583(3) 0.4866(3) 0.3385(3) 0.1032(10) Uani 1 1 d . . .
H31 H 0.7312 0.4817 0.3404 0.124 Uiso 1 1 calc R . .
C32 C 0.6022(3) 0.4283(2) 0.2803(2) 0.0980(9) Uani 1 1 d . . .
H32 H 0.6367 0.3826 0.2424 0.118 Uiso 1 1 calc R . .


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
N1 C26 1.474(3) . ?
N1 C25 1.478(3) . ?
N1 C22 1.486(3) . ?
O1 C1 1.437(3) . ?
O1 H1 0.8200 . ?
C1 C12 1.530(3) . ?
C1 C2 1.546(3) . ?
C1 C22 1.561(3) . ?
C2 C3 1.372(3) . ?
C2 C11 1.451(3) . ?
C3 C4 1.422(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(5) . ?
C5 H5 0.9300 . ?
C6 C11 1.412(4) . ?
C6 C7 1.426(5) . ?
C7 C8 1.342(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.362(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(3) . ?
C10 H10 0.9300 . ?
C12 C13 1.376(3) . ?
C12 C21 1.435(3) . ?
C13 C14 1.405(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.343(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.421(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.406(4) . ?
C16 C21 1.423(3) . ?
C17 C18 1.360(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.412(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.421(3) . ?
C20 H20 0.9300 . ?
C22 C23 1.547(3) . ?
C22 H22 0.9800 . ?
C23 C24 1.539(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.492(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C28 1.502(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.366(3) . ?
C27 C32 1.381(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(3) . ?
C29 C30 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

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
C26 N1 C25 111.7(3) . . ?
C26 N1 C22 116.7(2) . . ?
C25 N1 C22 107.9(2) . . ?
C1 O1 H1 109.5 . . ?
O1 C1 C12 105.62(19) . . ?
O1 C1 C2 109.9(2) . . ?
C12 C1 C2 109.9(2) . . ?
O1 C1 C22 104.3(2) . . ?
C12 C1 C22 115.8(2) . . ?
C2 C1 C22 111.0(2) . . ?
C3 C2 C11 118.8(3) . . ?
C3 C2 C1 118.8(3) . . ?
C11 C2 C1 122.4(2) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C11 119.6(4) . . ?
C5 C6 C7 120.6(4) . . ?
C11 C6 C7 119.9(4) . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 122.3(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C6 116.2(3) . . ?
C10 C11 C2 125.0(3) . . ?
C6 C11 C2 118.7(3) . . ?
C13 C12 C21 118.2(3) . . ?
C13 C12 C1 120.9(3) . . ?
C21 C12 C1 120.8(2) . . ?
C12 C13 C14 121.8(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 C21 120.2(3) . . ?
C15 C16 C21 119.7(3) . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 122.7(3) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 115.9(3) . . ?
C20 C21 C12 124.9(2) . . ?
C16 C21 C12 119.2(3) . . ?
N1 C22 C23 104.8(2) . . ?
N1 C22 C1 107.98(19) . . ?
C23 C22 C1 113.5(2) . . ?
N1 C22 H22 110.1 . . ?
C23 C22 H22 110.1 . . ?
C1 C22 H22 110.1 . . ?
C24 C23 C22 105.5(2) . . ?
C24 C23 H23A 110.6 . . ?
C22 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C22 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
C25 C24 C23 103.0(3) . . ?
C25 C24 H24A 111.2 . . ?
C23 C24 H24A 111.2 . . ?
C25 C24 H24B 111.2 . . ?
C23 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
N1 C25 C24 104.4(3) . . ?
N1 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
N1 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
N1 C26 C28 112.4(2) . . ?
N1 C26 H26A 109.1 . . ?
C28 C26 H26A 109.1 . . ?
N1 C26 H26B 109.1 . . ?
C28 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C32 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C32 C27 H27 119.4 . . ?
C27 C28 C29 118.3(3) . . ?
C27 C28 C26 120.5(3) . . ?
C29 C28 C26 121.2(3) . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C27 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 8.1(3) . . . . ?
C12 C1 C2 C3 123.9(2) . . . . ?
C22 C1 C2 C3 -106.7(2) . . . . ?
O1 C1 C2 C11 -173.9(2) . . . . ?
C12 C1 C2 C11 -58.1(3) . . . . ?
C22 C1 C2 C11 71.3(3) . . . . ?
C11 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C4 179.1(2) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C11 -2.2(5) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
C5 C6 C7 C8 178.1(4) . . . . ?
C11 C6 C7 C8 -0.7(6) . . . . ?
C6 C7 C8 C9 -0.9(8) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C6 -2.0(4) . . . . ?
C9 C10 C11 C2 177.5(3) . . . . ?
C5 C6 C11 C10 -176.7(3) . . . . ?
C7 C6 C11 C10 2.1(4) . . . . ?
C5 C6 C11 C2 3.7(4) . . . . ?
C7 C6 C11 C2 -177.4(3) . . . . ?
C3 C2 C11 C10 177.4(2) . . . . ?
C1 C2 C11 C10 -0.6(4) . . . . ?
C3 C2 C11 C6 -3.1(3) . . . . ?
C1 C2 C11 C6 178.8(2) . . . . ?
O1 C1 C12 C13 -127.1(2) . . . . ?
C2 C1 C12 C13 114.5(2) . . . . ?
C22 C1 C12 C13 -12.3(3) . . . . ?
O1 C1 C12 C21 54.9(3) . . . . ?
C2 C1 C12 C21 -63.6(3) . . . . ?
C22 C1 C12 C21 169.7(2) . . . . ?
C21 C12 C13 C14 2.0(4) . . . . ?
C1 C12 C13 C14 -176.1(2) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 -177.4(3) . . . . ?
C14 C15 C16 C21 1.6(4) . . . . ?
C15 C16 C17 C18 179.9(3) . . . . ?
C21 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
C19 C20 C21 C12 -177.9(3) . . . . ?
C17 C16 C21 C20 -0.8(4) . . . . ?
C15 C16 C21 C20 -179.8(3) . . . . ?
C17 C16 C21 C12 177.9(3) . . . . ?
C15 C16 C21 C12 -1.1(4) . . . . ?
C13 C12 C21 C20 177.9(2) . . . . ?
C1 C12 C21 C20 -3.9(4) . . . . ?
C13 C12 C21 C16 -0.7(3) . . . . ?
C1 C12 C21 C16 177.5(2) . . . . ?
C26 N1 C22 C23 142.8(2) . . . . ?
C25 N1 C22 C23 16.2(3) . . . . ?
C26 N1 C22 C1 -96.0(3) . . . . ?
C25 N1 C22 C1 137.4(2) . . . . ?
O1 C1 C22 N1 -54.5(2) . . . . ?
C12 C1 C22 N1 -170.0(2) . . . . ?
C2 C1 C22 N1 63.8(3) . . . . ?
O1 C1 C22 C23 61.2(3) . . . . ?
C12 C1 C22 C23 -54.3(3) . . . . ?
C2 C1 C22 C23 179.4(2) . . . . ?
N1 C22 C23 C24 7.6(3) . . . . ?
C1 C22 C23 C24 -110.0(3) . . . . ?
C22 C23 C24 C25 -27.9(4) . . . . ?
C26 N1 C25 C24 -164.0(2) . . . . ?
C22 N1 C25 C24 -34.5(3) . . . . ?
C23 C24 C25 N1 38.0(3) . . . . ?
C25 N1 C26 C28 -67.6(3) . . . . ?
C22 N1 C26 C28 167.7(2) . . . . ?
C32 C27 C28 C29 -0.1(4) . . . . ?
C32 C27 C28 C26 -177.3(3) . . . . ?
N1 C26 C28 C27 -53.1(3) . . . . ?
N1 C26 C28 C29 129.8(3) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C26 C28 C29 C30 178.3(3) . . . . ?
C28 C29 C30 C31 -1.4(5) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C31 C32 C27 0.7(5) . . . . ?
C28 C27 C32 C31 -0.9(4) . . . . ?

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)

_database_code_depnum_ccdc_archive 'CCDC 669782'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mar1824

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H44.50 F3 N6.50 O6 Pt S'
_chemical_formula_sum            'C42 H44.50 F3 N6.50 O6 Pt S'
_chemical_formula_weight         1020.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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

_cell_length_a                   22.367(5)
_cell_length_b                   27.369(6)
_cell_length_c                   14.946(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.32(3)
_cell_angle_gamma                90.00
_cell_volume                     8337(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4088
_exptl_absorpt_coefficient_mu    3.485
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'marresearch IPDS mae300'
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24694
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1963
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.68
_reflns_number_total             7624
_reflns_number_gt                2998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       marcontrol
_computing_cell_refinement       scalepack
_computing_data_reduction        denzo
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding-on
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7624
_refine_ls_number_parameters     472
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   0.767
_refine_ls_restrained_S_all      0.781
_refine_ls_shift/su_max          0.001
_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
Pt1 Pt 0.482863(18) 0.057649(14) 0.62858(2) 0.06464(17) Uani 1 1 d . . .
O1 O 0.1087(3) 0.0645(3) 0.5052(6) 0.112(2) Uani 1 1 d . . .
O2 O 0.0749(4) -0.0283(3) 0.4567(5) 0.109(2) Uani 1 1 d . . .
O3 O 0.1655(4) -0.0953(4) 0.4774(6) 0.124(3) Uani 1 1 d . . .
N1 N 0.5235(4) -0.0084(3) 0.6335(4) 0.063(2) Uani 1 1 d . . .
N2 N 0.6095(5) -0.0511(5) 0.6436(6) 0.087(3) Uani 1 1 d . . .
N3 N 0.5725(4) 0.0776(4) 0.6443(5) 0.063(2) Uani 1 1 d . . .
N4 N 0.4735(4) 0.1306(3) 0.6245(5) 0.069(2) Uani 1 1 d . . .
N5 N 0.5209(5) 0.2044(4) 0.6358(5) 0.080(2) Uani 1 1 d . . .
C1 C 0.5062(7) -0.0571(5) 0.6277(6) 0.074(3) Uani 1 1 d . . .
C2 C 0.4485(6) -0.0795(5) 0.6192(7) 0.087(4) Uani 1 1 d . . .
H2 H 0.4119 -0.0619 0.6153 0.105 Uiso 1 1 calc R . .
C3 C 0.4495(7) -0.1291(7) 0.6168(8) 0.115(5) Uani 1 1 d . . .
H3 H 0.4112 -0.1456 0.6084 0.138 Uiso 1 1 calc R . .
C4 C 0.5033(9) -0.1571(6) 0.6259(8) 0.124(5) Uani 1 1 d . . .
H4 H 0.5015 -0.1909 0.6292 0.149 Uiso 1 1 calc R . .
C5 C 0.5591(8) -0.1346(6) 0.6299(9) 0.113(5) Uani 1 1 d . . .
H5 H 0.5945 -0.1526 0.6305 0.135 Uiso 1 1 calc R . .
C6 C 0.5605(8) -0.0832(6) 0.6333(7) 0.086(3) Uani 1 1 d . . .
C7 C 0.5855(6) -0.0055(5) 0.6428(6) 0.073(3) Uani 1 1 d . . .
C8 C 0.6173(6) 0.0431(4) 0.6527(6) 0.071(3) Uani 1 1 d . . .
C9 C 0.6804(5) 0.0542(5) 0.6719(7) 0.096(3) Uani 1 1 d . . .
H9 H 0.7116 0.0301 0.6798 0.116 Uiso 1 1 calc R . .
C10 C 0.6956(5) 0.1027(6) 0.6790(8) 0.104(4) Uani 1 1 d . . .
H10 H 0.7387 0.1114 0.6929 0.124 Uiso 1 1 calc R . .
C11 C 0.6522(6) 0.1385(4) 0.6672(7) 0.093(4) Uani 1 1 d . . .
H11 H 0.6642 0.1712 0.6693 0.112 Uiso 1 1 calc R . .
C12 C 0.5895(6) 0.1254(5) 0.6519(6) 0.075(3) Uani 1 1 d . . .
C13 C 0.5294(6) 0.1546(5) 0.6366(6) 0.074(3) Uani 1 1 d . . .
C14 C 0.4277(5) 0.1661(5) 0.6127(6) 0.072(3) Uani 1 1 d . . .
C15 C 0.4568(7) 0.2114(6) 0.6205(7) 0.085(3) Uani 1 1 d . . .
C16 C 0.4221(8) 0.2534(5) 0.6131(8) 0.101(4) Uani 1 1 d . . .
H16 H 0.4416 0.2840 0.6192 0.121 Uiso 1 1 calc R . .
C17 C 0.3573(9) 0.2486(5) 0.5963(9) 0.122(5) Uani 1 1 d . . .
H17 H 0.3325 0.2767 0.5891 0.146 Uiso 1 1 calc R . .
C18 C 0.3275(6) 0.2042(6) 0.5895(7) 0.106(4) Uani 1 1 d . . .
H18 H 0.2836 0.2028 0.5793 0.127 Uiso 1 1 calc R . .
C19 C 0.3631(6) 0.1605(4) 0.5980(6) 0.088(3) Uani 1 1 d . . .
H19 H 0.3441 0.1299 0.5939 0.105 Uiso 1 1 calc R . .
C20 C 0.6697(6) -0.0653(4) 0.6308(7) 0.121(4) Uani 1 1 d D . .
H20A H 0.6606 -0.0924 0.5853 0.145 Uiso 1 1 calc R . .
H20B H 0.6858 -0.0381 0.6055 0.145 Uiso 1 1 calc R . .
C21 C 0.7189(7) -0.0797(5) 0.7291(9) 0.152(5) Uani 1 1 d D . .
H21A H 0.7042 -0.1082 0.7531 0.183 Uiso 1 1 calc R . .
H21B H 0.7267 -0.0532 0.7757 0.183 Uiso 1 1 calc R . .
C22 C 0.7816(9) -0.0914(7) 0.7142(14) 0.241(9) Uiso 1 1 d D . .
H22A H 0.7761 -0.0750 0.6538 0.289 Uiso 1 1 calc R . .
H22B H 0.8167 -0.0742 0.7665 0.289 Uiso 1 1 calc R . .
C23 C 0.8059(10) -0.1353(7) 0.7095(15) 0.305(12) Uiso 1 1 d D . .
H23A H 0.8465 -0.1316 0.7028 0.457 Uiso 1 1 calc R . .
H23B H 0.7751 -0.1528 0.6539 0.457 Uiso 1 1 calc R . .
H23C H 0.8134 -0.1532 0.7685 0.457 Uiso 1 1 calc R . .
C24 C 0.5682(6) 0.2429(4) 0.6469(8) 0.104(4) Uani 1 1 d D . .
H24A H 0.6102 0.2325 0.6965 0.125 Uiso 1 1 calc R . .
H24B H 0.5550 0.2716 0.6722 0.125 Uiso 1 1 calc R . .
C25 C 0.5786(6) 0.2582(4) 0.5566(9) 0.128(4) Uani 1 1 d D . .
H25A H 0.6197 0.2758 0.5770 0.153 Uiso 1 1 calc R . .
H25B H 0.5815 0.2293 0.5211 0.153 Uiso 1 1 calc R . .
C26 C 0.5254(8) 0.2891(5) 0.4917(10) 0.185(7) Uani 1 1 d D . .
H26A H 0.5215 0.3172 0.5285 0.222 Uiso 1 1 calc R . .
H26B H 0.4846 0.2709 0.4701 0.222 Uiso 1 1 calc R . .
C27 C 0.5348(6) 0.3067(5) 0.4028(10) 0.174(6) Uani 1 1 d D . .
H27A H 0.4984 0.3269 0.3635 0.261 Uiso 1 1 calc R . .
H27B H 0.5372 0.2791 0.3648 0.261 Uiso 1 1 calc R . .
H27C H 0.5747 0.3251 0.4235 0.261 Uiso 1 1 calc R . .
C28 C 0.3947(6) 0.0378(3) 0.6091(6) 0.072(3) Uani 1 1 d . . .
C29 C 0.3391(6) 0.0263(4) 0.5908(7) 0.077(3) Uani 1 1 d . . .
C30 C 0.2710(5) 0.0114(5) 0.5580(6) 0.071(3) Uani 1 1 d . . .
C31 C 0.2249(5) 0.0448(4) 0.5520(6) 0.078(3) Uani 1 1 d . . .
H31 H 0.2380 0.0767 0.5716 0.094 Uiso 1 1 calc R . .
C32 C 0.1578(6) 0.0331(5) 0.5173(7) 0.081(3) Uani 1 1 d . . .
C33 C 0.1409(6) -0.0149(5) 0.4941(7) 0.082(3) Uani 1 1 d . . .
C34 C 0.1880(7) -0.0489(5) 0.5031(8) 0.087(3) Uani 1 1 d . . .
C35 C 0.2521(6) -0.0366(5) 0.5325(7) 0.088(3) Uani 1 1 d . . .
H35 H 0.2828 -0.0601 0.5354 0.105 Uiso 1 1 calc R . .
C36 C 0.1256(6) 0.1139(4) 0.5297(9) 0.135(5) Uani 1 1 d . . .
H36A H 0.1496 0.1169 0.5995 0.203 Uiso 1 1 calc R . .
H36B H 0.0865 0.1333 0.5088 0.203 Uiso 1 1 calc R . .
H36C H 0.1524 0.1252 0.4976 0.203 Uiso 1 1 calc R . .
C37 C 0.0561(5) -0.0499(4) 0.5277(9) 0.134(5) Uani 1 1 d . . .
H37A H 0.0682 -0.0838 0.5351 0.201 Uiso 1 1 calc R . .
H37B H 0.0095 -0.0470 0.5064 0.201 Uiso 1 1 calc R . .
H37C H 0.0779 -0.0335 0.5895 0.201 Uiso 1 1 calc R . .
C38 C 0.2120(7) -0.1346(5) 0.4893(11) 0.170(6) Uani 1 1 d . . .
H38A H 0.2261 -0.1334 0.4368 0.254 Uiso 1 1 calc R . .
H38B H 0.1912 -0.1655 0.4881 0.254 Uiso 1 1 calc R . .
H38C H 0.2492 -0.1309 0.5510 0.254 Uiso 1 1 calc R . .
N6 N 0.1630(7) -0.0266(5) 0.2565(9) 0.183(5) Uiso 1 1 d . . .
C40 C 0.1236(8) -0.0563(6) 0.2475(10) 0.157(5) Uiso 1 1 d . . .
C41 C 0.0747(9) -0.0913(7) 0.2404(12) 0.202(7) Uiso 1 1 d . . .
N7 N 0.0000 0.1391(8) 0.2500 0.212(9) Uiso 1 2 d S . .
C42 C 0.0000 0.0986(9) 0.2500 0.152(8) Uiso 1 2 d S . .
C43 C 0.0000 0.0466(7) 0.2500 0.131(6) Uiso 1 2 d S . .
S1 S 0.1947(2) 0.23333(19) 0.7209(4) 0.1846(19) Uani 1 1 d D . .
O4 O 0.1517(6) 0.2622(5) 0.6436(9) 0.287(7) Uiso 1 1 d D . .
O6 O 0.2615(6) 0.2442(5) 0.7490(10) 0.281(7) Uiso 1 1 d D . .
O5 O 0.1778(7) 0.1837(5) 0.7265(11) 0.335(9) Uiso 1 1 d D . .
F3 F 0.1930(7) 0.3015(5) 0.8225(10) 0.343(7) Uiso 1 1 d D . .
F1 F 0.1261(7) 0.2471(5) 0.8051(10) 0.380(8) Uiso 1 1 d D . .
C39 C 0.1818(7) 0.2585(5) 0.8319(13) 0.334(17) Uiso 1 1 d D . .
F2 F 0.2273(8) 0.2360(6) 0.8914(10) 0.419(10) Uiso 1 1 d D . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C28 1.948(12) . ?
Pt1 N3 1.996(8) . ?
Pt1 N4 2.006(8) . ?
Pt1 N1 2.011(8) . ?
O1 C32 1.348(11) . ?
O1 C36 1.410(11) . ?
O2 C33 1.396(11) . ?
O2 C37 1.422(10) . ?
O3 C34 1.360(11) . ?
O3 C38 1.455(12) . ?
N1 C7 1.337(10) . ?
N1 C1 1.381(13) . ?
N2 C7 1.356(12) . ?
N2 C6 1.363(14) . ?
N2 C20 1.489(13) . ?
N3 C8 1.346(11) . ?
N3 C12 1.354(11) . ?
N4 C13 1.356(11) . ?
N4 C14 1.370(11) . ?
N5 C15 1.368(13) . ?
N5 C13 1.378(12) . ?
N5 C24 1.453(12) . ?
C1 C6 1.382(14) . ?
C1 C2 1.386(15) . ?
C2 C3 1.360(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(15) . ?
C5 H5 0.9300 . ?
C7 C8 1.486(13) . ?
C8 C9 1.355(12) . ?
C9 C10 1.364(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.339(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.498(13) . ?
C14 C19 1.378(12) . ?
C14 C15 1.383(14) . ?
C15 C16 1.367(14) . ?
C16 C17 1.372(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.413(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.480(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.541(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.333(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.520(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.457(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.507(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.201(12) . ?
C29 C30 1.453(13) . ?
C30 C31 1.352(12) . ?
C30 C35 1.386(12) . ?
C31 C32 1.408(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.370(13) . ?
C33 C34 1.371(13) . ?
C34 C35 1.357(13) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N6 C40 1.164(17) . ?
C40 C41 1.43(2) . ?
N7 C42 1.11(2) . ?
C42 C43 1.42(2) . ?
S1 O4 1.404(11) . ?
S1 O6 1.408(11) . ?
S1 O5 1.421(12) . ?
S1 C39 1.926(19) . ?
F3 C39 1.222(15) . ?
F1 C39 1.183(15) . ?
C39 F2 1.210(15) . ?

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
C28 Pt1 N3 178.3(3) . . ?
C28 Pt1 N4 100.8(4) . . ?
N3 Pt1 N4 79.5(4) . . ?
C28 Pt1 N1 99.7(4) . . ?
N3 Pt1 N1 79.9(4) . . ?
N4 Pt1 N1 159.3(4) . . ?
C32 O1 C36 117.4(9) . . ?
C33 O2 C37 113.6(8) . . ?
C34 O3 C38 119.6(10) . . ?
C7 N1 C1 108.4(10) . . ?
C7 N1 Pt1 112.6(9) . . ?
C1 N1 Pt1 138.9(9) . . ?
C7 N2 C6 107.2(11) . . ?
C7 N2 C20 128.0(11) . . ?
C6 N2 C20 123.0(13) . . ?
C8 N3 C12 119.9(9) . . ?
C8 N3 Pt1 119.5(8) . . ?
C12 N3 Pt1 120.6(8) . . ?
C13 N4 C14 105.9(9) . . ?
C13 N4 Pt1 113.5(8) . . ?
C14 N4 Pt1 140.6(8) . . ?
C15 N5 C13 105.7(11) . . ?
C15 N5 C24 125.7(12) . . ?
C13 N5 C24 128.6(11) . . ?
N1 C1 C6 106.1(13) . . ?
N1 C1 C2 131.3(14) . . ?
C6 C1 C2 122.6(15) . . ?
C3 C2 C1 114.8(13) . . ?
C3 C2 H2 122.6 . . ?
C1 C2 H2 122.6 . . ?
C2 C3 C4 125.0(14) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C5 C4 C3 119.8(16) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 117.1(15) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
N2 C6 C1 108.6(13) . . ?
N2 C6 C5 130.8(16) . . ?
C1 C6 C5 120.5(15) . . ?
N1 C7 N2 109.6(11) . . ?
N1 C7 C8 119.8(11) . . ?
N2 C7 C8 130.6(11) . . ?
N3 C8 C9 122.3(10) . . ?
N3 C8 C7 108.1(10) . . ?
C9 C8 C7 129.5(12) . . ?
C8 C9 C10 116.1(11) . . ?
C8 C9 H9 122.0 . . ?
C10 C9 H9 122.0 . . ?
C11 C10 C9 123.9(11) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 117.9(11) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
N3 C12 C11 119.9(11) . . ?
N3 C12 C13 107.4(11) . . ?
C11 C12 C13 132.7(12) . . ?
N4 C13 N5 111.2(10) . . ?
N4 C13 C12 118.9(12) . . ?
N5 C13 C12 129.9(12) . . ?
N4 C14 C19 128.5(13) . . ?
N4 C14 C15 108.9(11) . . ?
C19 C14 C15 122.6(12) . . ?
C16 C15 N5 130.6(16) . . ?
C16 C15 C14 121.1(14) . . ?
N5 C15 C14 108.3(13) . . ?
C15 C16 C17 117.0(13) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 H16 121.5 . . ?
C18 C17 C16 123.1(14) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C19 120.3(13) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 115.9(11) . . ?
C14 C19 H19 122.1 . . ?
C18 C19 H19 122.1 . . ?
C21 C20 N2 106.5(10) . . ?
C21 C20 H20A 110.4 . . ?
N2 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
N2 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C20 C21 C22 105.1(12) . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C23 C22 C21 127(2) . . ?
C23 C22 H22A 105.4 . . ?
C21 C22 H22A 105.4 . . ?
C23 C22 H22B 105.4 . . ?
C21 C22 H22B 105.4 . . ?
H22A C22 H22B 106.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 118.0(9) . . ?
N5 C24 H24A 107.8 . . ?
C25 C24 H24A 107.8 . . ?
N5 C24 H24B 107.8 . . ?
C25 C24 H24B 107.8 . . ?
H24A C24 H24B 107.1 . . ?
C26 C25 C24 111.7(10) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 113.5(11) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Pt1 175.8(8) . . ?
C28 C29 C30 173.8(10) . . ?
C31 C30 C35 119.0(10) . . ?
C31 C30 C29 119.8(11) . . ?
C35 C30 C29 121.2(11) . . ?
C30 C31 C32 122.6(10) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
O1 C32 C33 116.9(11) . . ?
O1 C32 C31 126.2(12) . . ?
C33 C32 C31 116.9(11) . . ?
C32 C33 C34 120.4(11) . . ?
C32 C33 O2 119.3(12) . . ?
C34 C33 O2 120.2(12) . . ?
C35 C34 O3 122.7(13) . . ?
C35 C34 C33 121.9(11) . . ?
O3 C34 C33 115.3(12) . . ?
C34 C35 C30 119.1(11) . . ?
C34 C35 H35 120.4 . . ?
C30 C35 H35 120.4 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C40 C41 176.9(18) . . ?
N7 C42 C43 180.000(2) . . ?
O4 S1 O6 114.2(8) . . ?
O4 S1 O5 118.6(8) . . ?
O6 S1 O5 117.4(8) . . ?
O4 S1 C39 102.3(7) . . ?
O6 S1 C39 100.6(7) . . ?
O5 S1 C39 98.8(7) . . ?
F1 C39 F2 124.4(14) . . ?
F1 C39 F3 116.9(13) . . ?
F2 C39 F3 115.2(13) . . ?
F1 C39 S1 97.1(14) . . ?
F2 C39 S1 94.1(13) . . ?
F3 C39 S1 97.7(13) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.096

_database_code_depnum_ccdc_archive 'CCDC 669783'
