# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Dimitri Konarev'
_publ_contact_author_email       KONAREV@ICP.AC.RU

_publ_section_title              
;
Ionic fullerene complex (DMI+)3(C60*-)(I-)2 with
2H-hexagonal packing of fullerenes and three-dimensional (DMI+) - (I-)
network
;
loop_
_publ_author_name
'Dimitri Konarev'
'Salavat Khasanov'
'Rimma N. Lyubovskaya'
'Akihiro Otsuka'
'Gunzi Saito'

#===END

data_(C60-)(DMI+)3(I-)2_B
_database_code_depnum_ccdc_archive 'CCDC 695768'
_publ_section_comment            
;
The structure is presented by 2 CIF data: in trigonal setting
with the P-31c group and in triclinic setting with the P-1 group.
Fullerene libration amplitudes are comparable with C-C bond length
so that C60 rigid body refinement gives disordered orientation
of the fullerene molecule in the P-31c setting with the declination
of the C60 3-fold axis from the c-axis. P-1 group refinement
gives stable solution with the C60 3-fold axis orientation along the
c-axis, but with very large anisotropic thermal parameters. In fact
the P-1 solution fullerene is corresponding to mean orientation
for the C60 disordered group in P-31c.
P-1 description is more convinient for graphics.
"Highest diffraction symmetry compatible with cell metrics = 6/mmm."
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C60-), 3(C5 H9 N2 +), 2(I-)'
_chemical_formula_sum            'C75 H27 I2 N6'
_chemical_formula_weight         1265.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.3617(2)
_cell_length_b                   13.3617(2)
_cell_length_c                   15.8651(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2453.00(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6175
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      32.52

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1250
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'phi and omegs scans'
_diffrn_detector_area_resol_mean 25
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23515
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         32.78
_reflns_number_total             16967
_reflns_number_gt                13001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_publ_section_references         
;
Bruker AXS Inc. (2004). APEX2 (Version 1.08), SAINT (Version 7.03),
SADABS (Version 2.11) and SHELXTL (Version 6.12).
Bruker Advanced X-ray Solutions, Madison, Wisconsin, USA.
;

_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)+(0.0918P)²+3.2935P] 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         16967
_refine_ls_number_parameters     964
_refine_ls_number_restraints     30403
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1696
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      0.732
_refine_ls_shift/su_max          0.020
_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
C301 C 0.6538(2) 0.5202(3) 0.09870(17) 0.1034(10) Uani 0.50 1 d PDU A 1
C302 C 0.7449(2) 0.5980(2) 0.1490(2) 0.1045(9) Uani 0.50 1 d PDU A 1
C303 C 0.7234(2) 0.6197(3) 0.23432(17) 0.1180(10) Uani 0.50 1 d PDU A 1
C304 C 0.6112(2) 0.5644(3) 0.26573(18) 0.1203(10) Uani 0.50 1 d PDU A 1
C305 C 0.5167(2) 0.4832(2) 0.2137(2) 0.1214(10) Uani 0.50 1 d PDU A 1
C306 C 0.5375(2) 0.4619(2) 0.13161(18) 0.1078(10) Uani 0.50 1 d PDU A 1
C307 C 0.6676(3) 0.4401(2) 0.0456(2) 0.1060(11) Uani 0.50 1 d PDU A 1
C308 C 0.8530(2) 0.5980(2) 0.1486(2) 0.1014(9) Uani 0.50 1 d PDU A 1
C309 C 0.8177(2) 0.6347(3) 0.2873(2) 0.1176(10) Uani 0.50 1 d PDU A 1
C310 C 0.5889(2) 0.5207(2) 0.3509(2) 0.1086(9) Uani 0.50 1 d PDU A 1
C311 C 0.4347(3) 0.3892(2) 0.26573(18) 0.1216(11) Uani 0.50 1 d PDU A 1
C312 C 0.4782(3) 0.3456(2) 0.09880(16) 0.1047(10) Uani 0.50 1 d PDU A 1
C313 C 0.5592(2) 0.3323(3) 0.0465(2) 0.1046(11) Uani 0.50 1 d PDU A 1
C314 C 0.7714(2) 0.4396(2) 0.0457(2) 0.1042(10) Uani 0.50 1 d PDU A 1
C315 C 0.8659(2) 0.5203(3) 0.09804(16) 0.1049(10) Uani 0.50 1 d PDU A 1
C316 C 0.8965(3) 0.6194(2) 0.23390(16) 0.1126(10) Uani 0.50 1 d PDU A 1
C317 C 0.7960(2) 0.5909(3) 0.36891(17) 0.1076(10) Uani 0.50 1 d PDU A 1
C318 C 0.6796(2) 0.5336(2) 0.40155(17) 0.1078(10) Uani 0.50 1 d PDU A 1
C319 C 0.4812(3) 0.4124(2) 0.3502(2) 0.1084(10) Uani 0.50 1 d PDU A 1
C320 C 0.3792(3) 0.2768(2) 0.23470(17) 0.1192(10) Uani 0.50 1 d PDU A 1
C321 C 0.4010(2) 0.2547(2) 0.1495(2) 0.1037(9) Uani 0.50 1 d PDU A 1
C322 C 0.4011(2) 0.1468(2) 0.1493(2) 0.1017(9) Uani 0.50 1 d PDU A 1
C323 C 0.5587(2) 0.2280(2) 0.0457(2) 0.1048(11) Uani 0.50 1 d PDU A 1
C324 C 0.7708(2) 0.3313(3) 0.0456(2) 0.1054(11) Uani 0.50 1 d PDU A 1
C325 C 0.9241(3) 0.4619(2) 0.13049(17) 0.1096(11) Uani 0.50 1 d PDU A 1
C326 C 0.9534(2) 0.5639(3) 0.26490(16) 0.1129(10) Uani 0.50 1 d PDU A 1
C327 C 0.8552(3) 0.5333(2) 0.40113(17) 0.1037(10) Uani 0.50 1 d PDU A 1
C328 C 0.6660(3) 0.4388(2) 0.4534(2) 0.1048(11) Uani 0.50 1 d PDU A 1
C329 C 0.4673(2) 0.3219(2) 0.40137(18) 0.1070(10) Uani 0.50 1 d PDU A 1
C330 C 0.3655(3) 0.1829(2) 0.2877(2) 0.1179(10) Uani 0.50 1 d PDU A 1
C331 C 0.6789(2) 0.1456(3) 0.40086(17) 0.1034(10) Uani 0.50 1 d PDU A 1
C332 C 0.5879(2) 0.0683(2) 0.3502(2) 0.1045(9) Uani 0.50 1 d PDU A 1
C333 C 0.6100(2) 0.0461(3) 0.26516(17) 0.1180(10) Uani 0.50 1 d PDU A 1
C334 C 0.7222(2) 0.1023(3) 0.23377(18) 0.1203(10) Uani 0.50 1 d PDU A 1
C335 C 0.8166(2) 0.1829(2) 0.2862(2) 0.1214(10) Uani 0.50 1 d PDU A 1
C336 C 0.7953(2) 0.2046(2) 0.36804(18) 0.1078(10) Uani 0.50 1 d PDU A 1
C337 C 0.6657(3) 0.2266(2) 0.4533(2) 0.1060(11) Uani 0.50 1 d PDU A 1
C338 C 0.4798(2) 0.0682(2) 0.3508(2) 0.1014(9) Uani 0.50 1 d PDU A 1
C339 C 0.5156(2) 0.0323(3) 0.2127(2) 0.1176(10) Uani 0.50 1 d PDU A 1
C340 C 0.7442(2) 0.1462(2) 0.1486(2) 0.1086(9) Uani 0.50 1 d PDU A 1
C341 C 0.8974(3) 0.2769(2) 0.23360(18) 0.1216(11) Uani 0.50 1 d PDU A 1
C342 C 0.8548(3) 0.3211(2) 0.40062(17) 0.1047(10) Uani 0.50 1 d PDU A 1
C343 C 0.7738(2) 0.3345(3) 0.4529(2) 0.1046(11) Uani 0.50 1 d PDU A 1
C344 C 0.5617(2) 0.2267(2) 0.4536(2) 0.1042(10) Uani 0.50 1 d PDU A 1
C345 C 0.4670(2) 0.1458(3) 0.40159(16) 0.1049(10) Uani 0.50 1 d PDU A 1
C346 C 0.4359(3) 0.0469(2) 0.26564(17) 0.1126(10) Uani 0.50 1 d PDU A 1
C347 C 0.5369(2) 0.0752(3) 0.13086(17) 0.1076(10) Uani 0.50 1 d PDU A 1
C348 C 0.6533(2) 0.1329(2) 0.09810(17) 0.1078(10) Uani 0.50 1 d PDU A 1
C349 C 0.8520(3) 0.2545(2) 0.1489(2) 0.1084(10) Uani 0.50 1 d PDU A 1
C350 C 0.9539(3) 0.3892(2) 0.26473(17) 0.1192(10) Uani 0.50 1 d PDU A 1
C351 C 0.9320(2) 0.4117(2) 0.3497(2) 0.1037(9) Uani 0.50 1 d PDU A 1
C352 C 0.9322(2) 0.5199(2) 0.3500(2) 0.1017(9) Uani 0.50 1 d PDU A 1
C353 C 0.7740(2) 0.4387(2) 0.4531(2) 0.1048(11) Uani 0.50 1 d PDU A 1
C354 C 0.5619(2) 0.3348(3) 0.4532(2) 0.1054(11) Uani 0.50 1 d PDU A 1
C355 C 0.4098(3) 0.2051(2) 0.36916(17) 0.1096(11) Uani 0.50 1 d PDU A 1
C356 C 0.3800(2) 0.1033(3) 0.23461(16) 0.1129(10) Uani 0.50 1 d PDU A 1
C357 C 0.4788(3) 0.1338(3) 0.09865(17) 0.1037(10) Uani 0.50 1 d PDU A 1
C358 C 0.6665(3) 0.2275(2) 0.0462(2) 0.1048(11) Uani 0.50 1 d PDU A 1
C359 C 0.8652(2) 0.3452(2) 0.09823(18) 0.1070(10) Uani 0.50 1 d PDU A 1
C360 C 0.9672(3) 0.4834(2) 0.2123(2) 0.1179(10) Uani 0.50 1 d PDU A 1
C601 C 0.5620(2) 0.2270(2) 0.0465(2) 0.1040(10) Uani 0.50 1 d PDU B 2
C602 C 0.6661(3) 0.2270(2) 0.0465(2) 0.1050(11) Uani 0.50 1 d PDU B 2
C603 C 0.7741(2) 0.3350(3) 0.0475(2) 0.1045(11) Uani 0.50 1 d PDU B 2
C604 C 0.7741(2) 0.4391(2) 0.0468(2) 0.1034(10) Uani 0.50 1 d PDU B 2
C605 C 0.6661(3) 0.4391(2) 0.0473(2) 0.1033(11) Uani 0.50 1 d PDU B 2
C606 C 0.5620(2) 0.3350(3) 0.0468(2) 0.1040(11) Uani 0.50 1 d PDU B 2
C607 C 0.4675(3) 0.1457(3) 0.09849(18) 0.1053(10) Uani 0.50 1 d PDU B 2
C608 C 0.6798(3) 0.1464(3) 0.09891(18) 0.1041(10) Uani 0.50 1 d PDU B 2
C609 C 0.8559(3) 0.3224(3) 0.09926(18) 0.1046(10) Uani 0.50 1 d PDU B 2
C610 C 0.8548(3) 0.5338(2) 0.09893(18) 0.1037(10) Uani 0.50 1 d PDU B 2
C611 C 0.6786(3) 0.5337(3) 0.09883(19) 0.1064(10) Uani 0.50 1 d PDU B 2
C612 C 0.4671(2) 0.3213(3) 0.09849(18) 0.1071(10) Uani 0.50 1 d PDU B 2
C613 C 0.4098(3) 0.2047(3) 0.13085(18) 0.1081(10) Uani 0.50 1 d PDU B 2
C614 C 0.4809(3) 0.0686(2) 0.1494(2) 0.1012(9) Uani 0.50 1 d PDU B 2
C615 C 0.5890(2) 0.0687(2) 0.1495(2) 0.1043(9) Uani 0.50 1 d PDU B 2
C616 C 0.7961(3) 0.2059(3) 0.13177(19) 0.1080(10) Uani 0.50 1 d PDU B 2
C617 C 0.9324(2) 0.4130(2) 0.1505(2) 0.1035(9) Uani 0.50 1 d PDU B 2
C618 C 0.9324(2) 0.5211(3) 0.1498(2) 0.1001(9) Uani 0.50 1 d PDU B 2
C619 C 0.7950(3) 0.5906(3) 0.13144(19) 0.1069(10) Uani 0.50 1 d PDU B 2
C620 C 0.5879(2) 0.5197(3) 0.1499(2) 0.1074(9) Uani 0.50 1 d PDU B 2
C621 C 0.4799(3) 0.4116(2) 0.1494(2) 0.1080(9) Uani 0.50 1 d PDU B 2
C622 C 0.4351(3) 0.3888(3) 0.23424(19) 0.1207(10) Uani 0.50 1 d PDU B 2
C623 C 0.3657(3) 0.1825(3) 0.2123(2) 0.1187(10) Uani 0.50 1 d PDU B 2
C624 C 0.4360(3) 0.0463(3) 0.23426(18) 0.1136(10) Uani 0.50 1 d PDU B 2
C625 C 0.6112(3) 0.0466(3) 0.23448(19) 0.1169(10) Uani 0.50 1 d PDU B 2
C626 C 0.8176(2) 0.1839(2) 0.2134(2) 0.1217(10) Uani 0.50 1 d PDU B 2
C627 C 0.9549(3) 0.3901(3) 0.23522(19) 0.1184(10) Uani 0.50 1 d PDU B 2
C628 C 0.9533(3) 0.5645(3) 0.23502(18) 0.1131(10) Uani 0.50 1 d PDU B 2
C629 C 0.8170(2) 0.6345(3) 0.2129(2) 0.1176(10) Uani 0.50 1 d PDU B 2
C630 C 0.6105(3) 0.5647(3) 0.23470(19) 0.1208(10) Uani 0.50 1 d PDU B 2
C631 C 0.7712(2) 0.4401(2) 0.4544(2) 0.1040(10) Uani 0.50 1 d PDU B 2
C632 C 0.6670(3) 0.4397(2) 0.4539(2) 0.1050(11) Uani 0.50 1 d PDU B 2
C633 C 0.5591(2) 0.3315(3) 0.4537(2) 0.1045(11) Uani 0.50 1 d PDU B 2
C634 C 0.5595(2) 0.2276(2) 0.4536(2) 0.1034(10) Uani 0.50 1 d PDU B 2
C635 C 0.6678(3) 0.2280(2) 0.4537(2) 0.1033(11) Uani 0.50 1 d PDU B 2
C636 C 0.7716(2) 0.3322(3) 0.4535(2) 0.1040(11) Uani 0.50 1 d PDU B 2
C637 C 0.8655(3) 0.5204(3) 0.40173(18) 0.1053(10) Uani 0.50 1 d PDU B 2
C638 C 0.6535(3) 0.5205(3) 0.40161(18) 0.1041(10) Uani 0.50 1 d PDU B 2
C639 C 0.4784(3) 0.3449(3) 0.40112(18) 0.1046(10) Uani 0.50 1 d PDU B 2
C640 C 0.4789(3) 0.1331(3) 0.40127(18) 0.1037(10) Uani 0.50 1 d PDU B 2
C641 C 0.6544(3) 0.1336(3) 0.40143(19) 0.1064(10) Uani 0.50 1 d PDU B 2
C642 C 0.8664(2) 0.3457(3) 0.40179(18) 0.1071(10) Uani 0.50 1 d PDU B 2
C643 C 0.9237(3) 0.4622(3) 0.36927(18) 0.1081(10) Uani 0.50 1 d PDU B 2
C644 C 0.8523(3) 0.5980(2) 0.3511(2) 0.1012(9) Uani 0.50 1 d PDU B 2
C645 C 0.7444(2) 0.5983(2) 0.3513(2) 0.1043(9) Uani 0.50 1 d PDU B 2
C646 C 0.5373(3) 0.4614(3) 0.36857(19) 0.1080(10) Uani 0.50 1 d PDU B 2
C647 C 0.4013(2) 0.2542(2) 0.3503(2) 0.1035(9) Uani 0.50 1 d PDU B 2
C648 C 0.4013(2) 0.1462(3) 0.3506(2) 0.1001(9) Uani 0.50 1 d PDU B 2
C649 C 0.5381(3) 0.0759(3) 0.36864(19) 0.1069(10) Uani 0.50 1 d PDU B 2
C650 C 0.7453(2) 0.1470(3) 0.3510(2) 0.1074(9) Uani 0.50 1 d PDU B 2
C651 C 0.8532(3) 0.2551(2) 0.3510(2) 0.1080(9) Uani 0.50 1 d PDU B 2
C652 C 0.8983(3) 0.2778(3) 0.26617(19) 0.1207(10) Uani 0.50 1 d PDU B 2
C653 C 0.9671(3) 0.4840(3) 0.2876(2) 0.1187(10) Uani 0.50 1 d PDU B 2
C654 C 0.8965(3) 0.6200(3) 0.26609(18) 0.1136(10) Uani 0.50 1 d PDU B 2
C655 C 0.7227(3) 0.6199(3) 0.26598(19) 0.1169(10) Uani 0.50 1 d PDU B 2
C656 C 0.5162(2) 0.4829(2) 0.2867(2) 0.1217(10) Uani 0.50 1 d PDU B 2
C657 C 0.3794(3) 0.2765(3) 0.26527(19) 0.1184(10) Uani 0.50 1 d PDU B 2
C658 C 0.3801(3) 0.1028(3) 0.26533(18) 0.1131(10) Uani 0.50 1 d PDU B 2
C659 C 0.5168(2) 0.0330(3) 0.2868(2) 0.1176(10) Uani 0.50 1 d PDU B 2
C660 C 0.7234(3) 0.1030(3) 0.26585(19) 0.1208(10) Uani 0.50 1 d PDU B 2
N201 N 0.70660(14) 0.85326(13) 0.18205(10) 0.0256(3) Uani 1 1 d . . .
N202 N 0.70668(13) 0.85318(13) 0.31806(10) 0.0252(3) Uani 1 1 d . . .
C201 C 0.64006(16) 0.82010(16) 0.24995(13) 0.0284(3) Uani 1 1 d . . .
H201 H 0.5580 0.7793 0.2499 0.034 Uiso 1 1 calc R . .
C202 C 0.6645(2) 0.8324(2) 0.09511(14) 0.0402(5) Uani 1 1 d . . .
H20A H 0.7304 0.8653 0.0563 0.060 Uiso 0.50 1 calc PR . .
H20B H 0.6176 0.8688 0.0854 0.060 Uiso 0.50 1 calc PR . .
H20C H 0.6174 0.7490 0.0853 0.060 Uiso 0.50 1 calc PR . .
H20D H 0.5799 0.7901 0.0951 0.060 Uiso 0.50 1 calc PR . .
H20E H 0.6927 0.7866 0.0660 0.060 Uiso 0.50 1 calc PR . .
H20F H 0.6929 0.9064 0.0660 0.060 Uiso 0.50 1 calc PR . .
C203 C 0.6647(2) 0.8324(2) 0.40493(14) 0.0393(5) Uani 1 1 d . . .
H20G H 0.7306 0.8633 0.4437 0.059 Uiso 0.50 1 calc PR . .
H20H H 0.6156 0.7492 0.4143 0.059 Uiso 0.50 1 calc PR . .
H20I H 0.6198 0.8709 0.4151 0.059 Uiso 0.50 1 calc PR . .
H20J H 0.5801 0.7923 0.4050 0.059 Uiso 0.50 1 calc PR . .
H20K H 0.6950 0.9064 0.4344 0.059 Uiso 0.50 1 calc PR . .
H20L H 0.6909 0.7847 0.4336 0.059 Uiso 0.50 1 calc PR . .
C204 C 0.81749(19) 0.9091(3) 0.29276(14) 0.0611(9) Uani 1 1 d . . .
H204 H 0.8836 0.9426 0.3282 0.073 Uiso 1 1 calc R . .
C205 C 0.8176(2) 0.9089(3) 0.20710(14) 0.0628(10) Uani 1 1 d . . .
H205 H 0.8838 0.9419 0.1716 0.075 Uiso 1 1 calc R . .
N401 N 0.14651(13) 0.85316(13) 0.18202(10) 0.0250(3) Uani 1 1 d . . .
N402 N 0.14677(13) 0.85339(13) 0.31807(10) 0.0251(3) Uani 1 1 d . . .
C401 C 0.18004(17) 0.82014(16) 0.25006(13) 0.0287(3) Uani 1 1 d . . .
H401 H 0.2213 0.7793 0.2501 0.034 Uiso 1 1 calc R . .
C402 C 0.1677(2) 0.8324(2) 0.09514(14) 0.0400(5) Uani 1 1 d . . .
H40A H 0.1346 0.8653 0.0564 0.060 Uiso 0.50 1 calc PR . .
H40B H 0.1315 0.7490 0.0853 0.060 Uiso 0.50 1 calc PR . .
H40C H 0.2511 0.8689 0.0855 0.060 Uiso 0.50 1 calc PR . .
H40D H 0.2102 0.7902 0.0951 0.060 Uiso 0.50 1 calc PR . .
H40E H 0.2133 0.9065 0.0661 0.060 Uiso 0.50 1 calc PR . .
H40F H 0.0937 0.7865 0.0660 0.060 Uiso 0.50 1 calc PR . .
C403 C 0.1676(2) 0.8325(2) 0.40521(14) 0.0392(5) Uani 1 1 d . . .
H40G H 0.1349 0.8659 0.4438 0.059 Uiso 0.50 1 calc PR . .
H40H H 0.2509 0.8685 0.4150 0.059 Uiso 0.50 1 calc PR . .
H40I H 0.1308 0.7491 0.4151 0.059 Uiso 0.50 1 calc PR . .
H40J H 0.2095 0.7898 0.4055 0.059 Uiso 0.50 1 calc PR . .
H40K H 0.0935 0.7872 0.4343 0.059 Uiso 0.50 1 calc PR . .
H40L H 0.2136 0.9066 0.4342 0.059 Uiso 0.50 1 calc PR . .
C404 C 0.0913(3) 0.9090(3) 0.20730(14) 0.0604(9) Uani 1 1 d . . .
H404 H 0.0584 0.9423 0.1718 0.072 Uiso 1 1 calc R . .
C405 C 0.0912(3) 0.9088(3) 0.29299(14) 0.0612(9) Uani 1 1 d . . .
H405 H 0.0580 0.9417 0.3285 0.073 Uiso 1 1 calc R . .
N501 N 0.14680(13) 0.29362(13) 0.31810(10) 0.0250(3) Uani 1 1 d . . .
N502 N 0.14651(13) 0.29342(13) 0.18196(10) 0.0253(3) Uani 1 1 d . . .
C501 C 0.17960(17) 0.35974(16) 0.25015(13) 0.0286(3) Uani 1 1 d . . .
H501 H 0.2205 0.4418 0.2502 0.034 Uiso 1 1 calc R . .
C502 C 0.1677(2) 0.3351(2) 0.40487(14) 0.0394(5) Uani 1 1 d . . .
H50A H 0.1355 0.2691 0.4435 0.059 Uiso 0.50 1 calc PR . .
H50B H 0.1304 0.3813 0.4150 0.059 Uiso 0.50 1 calc PR . .
H50C H 0.2510 0.3830 0.4145 0.059 Uiso 0.50 1 calc PR . .
H50D H 0.2091 0.4198 0.4051 0.059 Uiso 0.50 1 calc PR . .
H50E H 0.2142 0.3076 0.4337 0.059 Uiso 0.50 1 calc PR . .
H50F H 0.0936 0.3059 0.4342 0.059 Uiso 0.50 1 calc PR . .
C503 C 0.1675(2) 0.3351(2) 0.09493(14) 0.0396(5) Uani 1 1 d . . .
H50G H 0.1346 0.2691 0.0563 0.059 Uiso 0.50 1 calc PR . .
H50H H 0.2509 0.3823 0.0852 0.059 Uiso 0.50 1 calc PR . .
H50I H 0.1310 0.3820 0.0850 0.059 Uiso 0.50 1 calc PR . .
H50J H 0.2097 0.4198 0.0947 0.059 Uiso 0.50 1 calc PR . .
H50K H 0.0934 0.3066 0.0658 0.059 Uiso 0.50 1 calc PR . .
H50L H 0.2133 0.3069 0.0660 0.059 Uiso 0.50 1 calc PR . .
C504 C 0.0909(3) 0.18244(19) 0.29290(14) 0.0611(9) Uani 1 1 d . . .
H504 H 0.0577 0.1163 0.3284 0.073 Uiso 1 1 calc R . .
C505 C 0.0907(3) 0.18238(19) 0.20721(14) 0.0615(10) Uani 1 1 d . . .
H505 H 0.0574 0.1162 0.1717 0.074 Uiso 1 1 calc R . .
I1 I 0.0000 0.0000 0.5000 0.03250(5) Uani 1 2 d SU . .
I2 I 0.0000 0.0000 0.0000 0.03249(5) Uani 1 2 d SU . .
I3 I 0.3343(4) 0.6674(4) 0.1968(3) 0.0277(4) Uani 0.269(11) 1 d PU . .
I4 I 0.3323(3) 0.6658(3) 0.3029(3) 0.0278(5) Uani 0.273(12) 1 d PU . .
I5 I 0.3323(4) 0.6660(4) 0.2151(9) 0.047(3) Uani 0.226(11) 1 d P . .
I6 I 0.3346(4) 0.6676(4) 0.2844(10) 0.051(3) Uani 0.227(11) 1 d P . .


_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
C301 C302 1.3905(5) . ?
C301 C306 1.4437(6) . ?
C301 C307 1.4438(6) . ?
C302 C303 1.4434(6) . ?
C302 C308 1.4435(6) . ?
C303 C304 1.3905(5) . ?
C303 C309 1.4439(6) . ?
C304 C310 1.4435(6) . ?
C304 C305 1.4438(6) . ?
C305 C306 1.3902(5) . ?
C305 C311 1.4439(6) . ?
C306 C312 1.4437(6) . ?
C307 C314 1.3904(5) . ?
C307 C313 1.4439(6) . ?
C308 C315 1.3905(5) . ?
C308 C316 1.4435(6) . ?
C309 C317 1.3901(5) . ?
C309 C316 1.4440(6) . ?
C310 C318 1.3904(5) . ?
C310 C319 1.4439(6) . ?
C311 C320 1.3904(5) . ?
C311 C319 1.4437(6) . ?
C312 C321 1.3904(5) . ?
C312 C313 1.4439(6) . ?
C313 C323 1.3902(5) . ?
C314 C324 1.4436(6) . ?
C314 C315 1.4438(6) . ?
C315 C325 1.4436(6) . ?
C316 C326 1.3902(5) . ?
C317 C327 1.4438(6) . ?
C317 C318 1.4438(6) . ?
C318 C328 1.4435(6) . ?
C319 C329 1.3902(5) . ?
C320 C321 1.4435(6) . ?
C320 C330 1.4438(6) . ?
C321 C322 1.4434(6) . ?
C322 C357 1.3905(5) . ?
C322 C356 1.4436(6) . ?
C323 C358 1.4439(6) . ?
C323 C357 1.4440(6) . ?
C324 C358 1.3903(5) . ?
C324 C359 1.4440(6) . ?
C325 C360 1.3902(5) . ?
C325 C359 1.4439(6) . ?
C326 C352 1.4436(6) . ?
C326 C360 1.4441(6) . ?
C327 C352 1.3904(5) . ?
C327 C353 1.4440(6) . ?
C328 C354 1.3904(5) . ?
C328 C353 1.4438(6) . ?
C329 C354 1.4440(6) . ?
C329 C355 1.4440(6) . ?
C330 C355 1.3902(5) . ?
C330 C356 1.4441(6) . ?
C331 C332 1.3903(5) . ?
C331 C337 1.4438(6) . ?
C331 C336 1.4439(6) . ?
C332 C333 1.4436(6) . ?
C332 C338 1.4438(6) . ?
C333 C334 1.3903(5) . ?
C333 C339 1.4439(6) . ?
C334 C340 1.4435(6) . ?
C334 C335 1.4438(6) . ?
C335 C336 1.3901(5) . ?
C335 C341 1.4438(6) . ?
C336 C342 1.4438(6) . ?
C337 C344 1.3905(5) . ?
C337 C343 1.4437(6) . ?
C338 C345 1.3905(5) . ?
C338 C346 1.4435(6) . ?
C339 C347 1.3902(5) . ?
C339 C346 1.4439(6) . ?
C340 C348 1.3906(5) . ?
C340 C349 1.4435(6) . ?
C341 C350 1.3905(5) . ?
C341 C349 1.4434(6) . ?
C342 C351 1.3904(5) . ?
C342 C343 1.4437(6) . ?
C343 C353 1.3903(5) . ?
C344 C354 1.4434(6) . ?
C344 C345 1.4435(6) . ?
C345 C355 1.4435(6) . ?
C346 C356 1.3902(5) . ?
C347 C357 1.4435(6) . ?
C347 C348 1.4435(6) . ?
C348 C358 1.4435(6) . ?
C349 C359 1.3903(5) . ?
C350 C351 1.4435(6) . ?
C350 C360 1.4437(6) . ?
C351 C352 1.4435(6) . ?
C601 C602 1.3902(7) . ?
C601 C606 1.4434(8) . ?
C601 C607 1.4436(8) . ?
C602 C603 1.4430(8) . ?
C602 C608 1.4432(8) . ?
C603 C604 1.3902(7) . ?
C603 C609 1.4437(8) . ?
C604 C610 1.4433(8) . ?
C604 C605 1.4434(8) . ?
C605 C606 1.3900(7) . ?
C605 C611 1.4437(8) . ?
C606 C612 1.4435(8) . ?
C607 C614 1.3900(7) . ?
C607 C613 1.4436(8) . ?
C608 C615 1.3902(7) . ?
C608 C616 1.4433(8) . ?
C609 C617 1.3899(7) . ?
C609 C616 1.4439(8) . ?
C610 C618 1.3900(7) . ?
C610 C619 1.4437(8) . ?
C611 C620 1.3902(7) . ?
C611 C619 1.4435(8) . ?
C612 C621 1.3901(7) . ?
C612 C613 1.4436(8) . ?
C613 C623 1.3895(7) . ?
C614 C624 1.4431(8) . ?
C614 C615 1.4435(8) . ?
C615 C625 1.4432(8) . ?
C616 C626 1.3896(7) . ?
C617 C627 1.4435(8) . ?
C617 C618 1.4436(8) . ?
C618 C628 1.4430(8) . ?
C619 C629 1.3896(7) . ?
C620 C621 1.4433(8) . ?
C620 C630 1.4434(8) . ?
C621 C622 1.4429(8) . ?
C622 C657 1.3901(7) . ?
C622 C656 1.4435(8) . ?
C623 C658 1.4440(8) . ?
C623 C657 1.4440(8) . ?
C624 C658 1.3900(7) . ?
C624 C659 1.4440(8) . ?
C625 C660 1.3898(7) . ?
C625 C659 1.4439(8) . ?
C626 C652 1.4434(8) . ?
C626 C660 1.4439(8) . ?
C627 C652 1.3900(7) . ?
C627 C653 1.4440(8) . ?
C628 C654 1.3900(7) . ?
C628 C653 1.4438(8) . ?
C629 C654 1.4440(8) . ?
C629 C655 1.4440(8) . ?
C630 C655 1.3898(7) . ?
C630 C656 1.4440(8) . ?
C631 C632 1.3899(7) . ?
C631 C637 1.4437(8) . ?
C631 C636 1.4438(8) . ?
C632 C633 1.4433(8) . ?
C632 C638 1.4436(8) . ?
C633 C634 1.3900(7) . ?
C633 C639 1.4438(8) . ?
C634 C640 1.4433(8) . ?
C634 C635 1.4436(8) . ?
C635 C636 1.3897(7) . ?
C635 C641 1.4437(8) . ?
C636 C642 1.4437(8) . ?
C637 C644 1.3902(7) . ?
C637 C643 1.4434(8) . ?
C638 C645 1.3902(7) . ?
C638 C646 1.4433(8) . ?
C639 C647 1.3900(7) . ?
C639 C646 1.4436(8) . ?
C640 C648 1.3903(7) . ?
C640 C649 1.4433(8) . ?
C641 C650 1.3903(7) . ?
C641 C649 1.4431(8) . ?
C642 C651 1.3902(7) . ?
C642 C643 1.4433(8) . ?
C643 C653 1.3897(7) . ?
C644 C654 1.4429(8) . ?
C644 C645 1.4431(8) . ?
C645 C655 1.4431(8) . ?
C646 C656 1.3897(7) . ?
C647 C657 1.4430(8) . ?
C647 C648 1.4431(8) . ?
C648 C658 1.4429(8) . ?
C649 C659 1.3897(7) . ?
C650 C651 1.4431(8) . ?
C650 C660 1.4432(8) . ?
C651 C652 1.4430(8) . ?
N201 C201 1.324(3) . ?
N201 C205 1.345(3) . ?
N201 C202 1.463(3) . ?
N202 C201 1.327(3) . ?
N202 C204 1.344(3) . ?
N202 C203 1.461(3) . ?
C204 C205 1.359(3) . ?
N401 C401 1.326(3) . ?
N401 C404 1.346(3) . ?
N401 C402 1.461(3) . ?
N402 C401 1.326(3) . ?
N402 C405 1.345(3) . ?
N402 C403 1.464(3) . ?
C404 C405 1.360(3) . ?
N501 C501 1.322(3) . ?
N501 C504 1.347(3) . ?
N501 C502 1.458(3) . ?
N502 C501 1.326(3) . ?
N502 C505 1.346(3) . ?
N502 C503 1.463(3) . ?
C504 C505 1.359(3) . ?
I3 I6 1.390(15) . ?
I3 I4 1.683(5) . ?
I4 I5 1.393(14) . ?
I5 I6 1.100(19) . ?

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
C302 C301 C306 119.98(6) . . ?
C302 C301 C307 120.02(6) . . ?
C306 C301 C307 108.2(3) . . ?
C301 C302 C303 120.03(6) . . ?
C301 C302 C308 119.99(6) . . ?
C303 C302 C308 107.7(3) . . ?
C304 C303 C302 119.98(6) . . ?
C304 C303 C309 119.97(6) . . ?
C302 C303 C309 109.0(3) . . ?
C303 C304 C310 120.00(6) . . ?
C303 C304 C305 119.99(6) . . ?
C310 C304 C305 107.8(3) . . ?
C306 C305 C304 120.01(6) . . ?
C306 C305 C311 120.00(6) . . ?
C304 C305 C311 108.9(3) . . ?
C305 C306 C301 120.00(6) . . ?
C305 C306 C312 119.99(6) . . ?
C301 C306 C312 108.3(3) . . ?
C314 C307 C301 119.98(6) . . ?
C314 C307 C313 119.99(6) . . ?
C301 C307 C313 107.3(3) . . ?
C315 C308 C316 120.01(6) . . ?
C315 C308 C302 119.99(6) . . ?
C316 C308 C302 107.5(3) . . ?
C317 C309 C303 120.02(6) . . ?
C317 C309 C316 120.00(6) . . ?
C303 C309 C316 106.6(3) . . ?
C318 C310 C304 120.01(6) . . ?
C318 C310 C319 119.95(6) . . ?
C304 C310 C319 107.3(3) . . ?
C320 C311 C319 119.98(6) . . ?
C320 C311 C305 119.99(6) . . ?
C319 C311 C305 106.6(3) . . ?
C321 C312 C306 119.99(6) . . ?
C321 C312 C313 120.02(6) . . ?
C306 C312 C313 107.3(2) . . ?
C323 C313 C312 119.98(6) . . ?
C323 C313 C307 120.00(6) . . ?
C312 C313 C307 108.8(3) . . ?
C307 C314 C324 120.00(6) . . ?
C307 C314 C315 119.99(6) . . ?
C324 C314 C315 108.2(3) . . ?
C308 C315 C325 119.98(6) . . ?
C308 C315 C314 120.02(6) . . ?
C325 C315 C314 108.0(3) . . ?
C326 C316 C308 120.00(6) . . ?
C326 C316 C309 119.99(6) . . ?
C308 C316 C309 109.1(3) . . ?
C309 C317 C327 119.98(6) . . ?
C309 C317 C318 119.97(6) . . ?
C327 C317 C318 108.8(3) . . ?
C310 C318 C328 120.06(6) . . ?
C310 C318 C317 120.00(6) . . ?
C328 C318 C317 107.4(3) . . ?
C329 C319 C311 120.00(6) . . ?
C329 C319 C310 119.98(6) . . ?
C311 C319 C310 109.2(3) . . ?
C311 C320 C321 119.97(6) . . ?
C311 C320 C330 119.99(6) . . ?
C321 C320 C330 108.6(3) . . ?
C312 C321 C322 120.00(6) . . ?
C312 C321 C320 120.02(6) . . ?
C322 C321 C320 107.9(3) . . ?
C357 C322 C321 119.99(6) . . ?
C357 C322 C356 120.01(6) . . ?
C321 C322 C356 107.6(3) . . ?
C313 C323 C358 119.99(6) . . ?
C313 C323 C357 119.99(6) . . ?
C358 C323 C357 107.3(3) . . ?
C358 C324 C314 120.01(6) . . ?
C358 C324 C359 119.98(6) . . ?
C314 C324 C359 107.7(3) . . ?
C360 C325 C315 120.02(6) . . ?
C360 C325 C359 120.00(6) . . ?
C315 C325 C359 107.9(3) . . ?
C316 C326 C352 120.00(6) . . ?
C316 C326 C360 119.99(6) . . ?
C352 C326 C360 108.1(3) . . ?
C352 C327 C317 120.00(6) . . ?
C352 C327 C353 120.04(6) . . ?
C317 C327 C353 107.3(3) . . ?
C354 C328 C318 120.00(6) . . ?
C354 C328 C353 120.00(6) . . ?
C318 C328 C353 108.2(3) . . ?
C319 C329 C354 120.04(6) . . ?
C319 C329 C355 120.00(6) . . ?
C354 C329 C355 107.0(3) . . ?
C355 C330 C320 120.02(6) . . ?
C355 C330 C356 119.99(6) . . ?
C320 C330 C356 107.2(3) . . ?
C332 C331 C337 120.06(6) . . ?
C332 C331 C336 120.01(6) . . ?
C337 C331 C336 107.4(3) . . ?
C331 C332 C333 120.01(6) . . ?
C331 C332 C338 119.97(6) . . ?
C333 C332 C338 108.2(3) . . ?
C334 C333 C332 119.99(6) . . ?
C334 C333 C339 119.98(6) . . ?
C332 C333 C339 108.1(3) . . ?
C333 C334 C340 120.01(6) . . ?
C333 C334 C335 120.00(6) . . ?
C340 C334 C335 108.2(3) . . ?
C336 C335 C334 120.02(6) . . ?
C336 C335 C341 120.03(6) . . ?
C334 C335 C341 108.0(3) . . ?
C335 C336 C342 119.96(6) . . ?
C335 C336 C331 119.97(6) . . ?
C342 C336 C331 108.8(3) . . ?
C344 C337 C343 120.00(6) . . ?
C344 C337 C331 119.96(6) . . ?
C343 C337 C331 108.1(3) . . ?
C345 C338 C346 120.00(6) . . ?
C345 C338 C332 119.96(6) . . ?
C346 C338 C332 107.6(3) . . ?
C347 C339 C346 120.00(6) . . ?
C347 C339 C333 120.00(6) . . ?
C346 C339 C333 107.7(3) . . ?
C348 C340 C334 120.01(6) . . ?
C348 C340 C349 119.98(6) . . ?
C334 C340 C349 107.6(3) . . ?
C350 C341 C349 120.01(6) . . ?
C350 C341 C335 120.00(6) . . ?
C349 C341 C335 107.7(3) . . ?
C351 C342 C343 120.05(6) . . ?
C351 C342 C336 120.00(6) . . ?
C343 C342 C336 107.3(2) . . ?
C353 C343 C342 119.97(6) . . ?
C353 C343 C337 120.01(6) . . ?
C342 C343 C337 108.4(3) . . ?
C337 C344 C354 119.99(6) . . ?
C337 C344 C345 119.98(6) . . ?
C354 C344 C345 108.0(3) . . ?
C338 C345 C344 120.06(6) . . ?
C338 C345 C355 120.00(6) . . ?
C344 C345 C355 107.4(3) . . ?
C356 C346 C338 120.00(6) . . ?
C356 C346 C339 119.99(6) . . ?
C338 C346 C339 108.5(3) . . ?
C339 C347 C357 120.00(6) . . ?
C339 C347 C348 120.02(6) . . ?
C357 C347 C348 108.1(3) . . ?
C340 C348 C347 119.98(6) . . ?
C340 C348 C358 120.01(6) . . ?
C347 C348 C358 107.5(3) . . ?
C359 C349 C341 120.02(6) . . ?
C359 C349 C340 120.01(6) . . ?
C341 C349 C340 108.4(3) . . ?
C341 C350 C351 119.97(6) . . ?
C341 C350 C360 119.98(6) . . ?
C351 C350 C360 107.8(3) . . ?
C342 C351 C350 120.03(6) . . ?
C342 C351 C352 119.98(6) . . ?
C350 C351 C352 108.3(3) . . ?
C327 C352 C351 119.97(6) . . ?
C327 C352 C326 120.01(6) . . ?
C351 C352 C326 107.8(3) . . ?
C343 C353 C328 119.99(6) . . ?
C343 C353 C327 119.98(6) . . ?
C328 C353 C327 108.3(3) . . ?
C328 C354 C344 120.01(6) . . ?
C328 C354 C329 119.95(6) . . ?
C344 C354 C329 108.6(3) . . ?
C330 C355 C345 119.99(6) . . ?
C330 C355 C329 119.96(6) . . ?
C345 C355 C329 108.9(3) . . ?
C346 C356 C322 120.00(6) . . ?
C346 C356 C330 119.98(6) . . ?
C322 C356 C330 108.8(3) . . ?
C322 C357 C347 119.99(6) . . ?
C322 C357 C323 120.01(6) . . ?
C347 C357 C323 108.4(3) . . ?
C324 C358 C348 120.01(6) . . ?
C324 C358 C323 119.99(6) . . ?
C348 C358 C323 108.7(3) . . ?
C349 C359 C325 119.98(6) . . ?
C349 C359 C324 120.01(6) . . ?
C325 C359 C324 108.2(3) . . ?
C325 C360 C350 120.02(6) . . ?
C325 C360 C326 119.99(6) . . ?
C350 C360 C326 108.1(3) . . ?
C602 C601 C606 119.99(7) . . ?
C602 C601 C607 119.96(7) . . ?
C606 C601 C607 108.2(3) . . ?
C601 C602 C603 120.01(7) . . ?
C601 C602 C608 119.99(7) . . ?
C603 C602 C608 107.7(3) . . ?
C604 C603 C602 120.00(7) . . ?
C604 C603 C609 119.96(7) . . ?
C602 C603 C609 109.0(3) . . ?
C603 C604 C610 119.97(7) . . ?
C603 C604 C605 119.98(7) . . ?
C610 C604 C605 107.8(3) . . ?
C606 C605 C604 120.01(7) . . ?
C606 C605 C611 119.98(7) . . ?
C604 C605 C611 108.9(3) . . ?
C605 C606 C601 120.00(7) . . ?
C605 C606 C612 119.98(7) . . ?
C601 C606 C612 108.3(3) . . ?
C614 C607 C601 120.05(7) . . ?
C614 C607 C613 119.99(7) . . ?
C601 C607 C613 107.3(3) . . ?
C615 C608 C602 120.05(7) . . ?
C615 C608 C616 120.00(7) . . ?
C602 C608 C616 107.5(3) . . ?
C617 C609 C603 120.05(7) . . ?
C617 C609 C616 120.00(7) . . ?
C603 C609 C616 106.6(3) . . ?
C618 C610 C604 120.05(7) . . ?
C618 C610 C619 119.98(7) . . ?
C604 C610 C619 107.3(3) . . ?
C620 C611 C619 119.99(7) . . ?
C620 C611 C605 120.02(7) . . ?
C619 C611 C605 106.6(3) . . ?
C621 C612 C606 120.04(7) . . ?
C621 C612 C613 119.98(7) . . ?
C606 C612 C613 107.3(2) . . ?
C623 C613 C612 120.00(7) . . ?
C623 C613 C607 119.99(7) . . ?
C612 C613 C607 108.8(3) . . ?
C607 C614 C624 120.02(7) . . ?
C607 C614 C615 119.98(7) . . ?
C624 C614 C615 108.2(3) . . ?
C608 C615 C625 120.01(7) . . ?
C608 C615 C614 119.96(7) . . ?
C625 C615 C614 108.0(3) . . ?
C626 C616 C608 119.98(7) . . ?
C626 C616 C609 119.95(7) . . ?
C608 C616 C609 109.1(3) . . ?
C609 C617 C627 120.01(7) . . ?
C609 C617 C618 119.95(7) . . ?
C627 C617 C618 108.8(3) . . ?
C610 C618 C628 120.03(7) . . ?
C610 C618 C617 119.98(7) . . ?
C628 C618 C617 107.4(3) . . ?
C629 C619 C611 119.99(7) . . ?
C629 C619 C610 119.98(7) . . ?
C611 C619 C610 109.2(3) . . ?
C611 C620 C621 119.97(7) . . ?
C611 C620 C630 119.99(7) . . ?
C621 C620 C630 108.6(3) . . ?
C612 C621 C622 120.02(7) . . ?
C612 C621 C620 119.98(7) . . ?
C622 C621 C620 107.9(3) . . ?
C657 C622 C621 120.02(7) . . ?
C657 C622 C656 119.99(7) . . ?
C621 C622 C656 107.6(3) . . ?
C613 C623 C658 120.01(7) . . ?
C613 C623 C657 120.01(7) . . ?
C658 C623 C657 107.3(3) . . ?
C658 C624 C614 120.00(7) . . ?
C658 C624 C659 119.97(7) . . ?
C614 C624 C659 107.7(3) . . ?
C660 C625 C615 120.00(7) . . ?
C660 C625 C659 119.97(7) . . ?
C615 C625 C659 107.9(3) . . ?
C616 C626 C652 120.04(7) . . ?
C616 C626 C660 120.02(7) . . ?
C652 C626 C660 108.0(3) . . ?
C652 C627 C617 119.96(7) . . ?
C652 C627 C653 119.95(7) . . ?
C617 C627 C653 107.3(3) . . ?
C654 C628 C618 120.00(7) . . ?
C654 C628 C653 119.99(7) . . ?
C618 C628 C653 108.2(3) . . ?
C619 C629 C654 120.01(7) . . ?
C619 C629 C655 119.99(7) . . ?
C654 C629 C655 107.0(3) . . ?
C655 C630 C620 120.01(7) . . ?
C655 C630 C656 119.98(7) . . ?
C620 C630 C656 107.2(3) . . ?
C632 C631 C637 119.99(7) . . ?
C632 C631 C636 119.98(7) . . ?
C637 C631 C636 107.4(3) . . ?
C631 C632 C633 120.03(7) . . ?
C631 C632 C638 120.00(7) . . ?
C633 C632 C638 108.2(3) . . ?
C634 C633 C632 119.99(7) . . ?
C634 C633 C639 119.98(7) . . ?
C632 C633 C639 108.1(3) . . ?
C633 C634 C640 120.00(7) . . ?
C633 C634 C635 119.98(7) . . ?
C640 C634 C635 108.2(3) . . ?
C636 C635 C634 120.02(7) . . ?
C636 C635 C641 120.00(7) . . ?
C634 C635 C641 108.0(3) . . ?
C635 C636 C642 119.99(7) . . ?
C635 C636 C631 119.99(7) . . ?
C642 C636 C631 108.8(3) . . ?
C644 C637 C643 119.97(7) . . ?
C644 C637 C631 120.01(7) . . ?
C643 C637 C631 108.1(3) . . ?
C645 C638 C646 119.98(7) . . ?
C645 C638 C632 120.00(7) . . ?
C646 C638 C632 107.6(3) . . ?
C647 C639 C646 119.98(7) . . ?
C647 C639 C633 120.01(7) . . ?
C646 C639 C633 107.7(3) . . ?
C648 C640 C649 119.97(7) . . ?
C648 C640 C634 120.01(7) . . ?
C649 C640 C634 107.6(3) . . ?
C650 C641 C649 119.98(7) . . ?
C650 C641 C635 120.00(7) . . ?
C649 C641 C635 107.7(3) . . ?
C651 C642 C643 119.97(7) . . ?
C651 C642 C636 120.01(7) . . ?
C643 C642 C636 107.3(2) . . ?
C653 C643 C642 120.03(7) . . ?
C653 C643 C637 120.01(7) . . ?
C642 C643 C637 108.4(3) . . ?
C637 C644 C654 120.03(7) . . ?
C637 C644 C645 120.00(7) . . ?
C654 C644 C645 108.0(3) . . ?
C638 C645 C644 120.00(7) . . ?
C638 C645 C655 120.02(7) . . ?
C644 C645 C655 107.5(3) . . ?
C656 C646 C638 120.01(7) . . ?
C656 C646 C639 119.99(7) . . ?
C638 C646 C639 108.5(3) . . ?
C639 C647 C657 120.03(7) . . ?
C639 C647 C648 120.00(7) . . ?
C657 C647 C648 108.1(3) . . ?
C640 C648 C658 120.03(7) . . ?
C640 C648 C647 120.00(7) . . ?
C658 C648 C647 107.5(3) . . ?
C659 C649 C641 120.03(7) . . ?
C659 C649 C640 120.02(7) . . ?
C641 C649 C640 108.4(3) . . ?
C641 C650 C651 120.00(7) . . ?
C641 C650 C660 120.00(7) . . ?
C651 C650 C660 107.8(3) . . ?
C642 C651 C652 120.00(7) . . ?
C642 C651 C650 119.99(7) . . ?
C652 C651 C650 108.3(3) . . ?
C627 C652 C651 120.04(7) . . ?
C627 C652 C626 120.01(7) . . ?
C651 C652 C626 107.8(3) . . ?
C643 C653 C628 120.00(7) . . ?
C643 C653 C627 119.99(7) . . ?
C628 C653 C627 108.3(3) . . ?
C628 C654 C644 120.00(7) . . ?
C628 C654 C629 119.97(7) . . ?
C644 C654 C629 108.6(3) . . ?
C630 C655 C645 119.99(7) . . ?
C630 C655 C629 119.98(7) . . ?
C645 C655 C629 108.9(3) . . ?
C646 C656 C622 120.01(7) . . ?
C646 C656 C630 119.99(7) . . ?
C622 C656 C630 108.7(3) . . ?
C622 C657 C647 119.98(7) . . ?
C622 C657 C623 119.96(7) . . ?
C647 C657 C623 108.4(3) . . ?
C624 C658 C648 120.00(7) . . ?
C624 C658 C623 119.98(7) . . ?
C648 C658 C623 108.7(3) . . ?
C649 C659 C625 119.99(7) . . ?
C649 C659 C624 120.00(7) . . ?
C625 C659 C624 108.2(3) . . ?
C625 C660 C650 120.02(7) . . ?
C625 C660 C626 119.99(7) . . ?
C650 C660 C626 108.1(3) . . ?
C201 N201 C205 108.36(17) . . ?
C201 N201 C202 125.01(18) . . ?
C205 N201 C202 126.62(19) . . ?
C201 N202 C204 108.12(17) . . ?
C201 N202 C203 125.08(18) . . ?
C204 N202 C203 126.79(19) . . ?
N201 C201 N202 108.94(16) . . ?
N202 C204 C205 107.46(19) . . ?
N201 C205 C204 107.1(2) . . ?
C401 N401 C404 108.17(17) . . ?
C401 N401 C402 125.09(18) . . ?
C404 N401 C402 126.74(19) . . ?
C401 N402 C405 108.29(17) . . ?
C401 N402 C403 125.25(17) . . ?
C405 N402 C403 126.46(19) . . ?
N402 C401 N401 108.99(16) . . ?
N401 C404 C405 107.30(19) . . ?
N402 C405 C404 107.25(19) . . ?
C501 N501 C504 108.10(16) . . ?
C501 N501 C502 125.40(18) . . ?
C504 N501 C502 126.50(19) . . ?
C501 N502 C505 108.04(17) . . ?
C501 N502 C503 125.38(17) . . ?
C505 N502 C503 126.58(19) . . ?
N501 C501 N502 109.28(16) . . ?
N501 C504 C505 107.29(19) . . ?
N502 C505 C504 107.29(19) . . ?
I6 I3 I4 1.0(3) . . ?
I5 I4 I3 0.8(4) . . ?
I6 I5 I4 1.5(4) . . ?
I5 I6 I3 1.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        32.78
_diffrn_measured_fraction_theta_full 0.933
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.119

#===END


# Attachment '_C60-__DMI+_3_I-_2.cif'

data_(C60-)(DMI+)3(I-)2_A
_database_code_depnum_ccdc_archive 'CCDC 695769'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C60-), 3(C5 H9 N2 +), 2(I-)'
_chemical_formula_sum            'C75 H27 I2 N6'
_chemical_formula_weight         1265.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           trigonal
_symmetry_space_group_name_H-M   P-31c

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

_cell_length_a                   13.3617(2)
_cell_length_b                   13.3617(2)
_cell_length_c                   15.8651(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2453.00(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6175
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      32.52

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1250
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'phi and omegs scans'
_diffrn_detector_area_resol_mean 25
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22635
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         32.78
_reflns_number_total             3005
_reflns_number_gt                2566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_publ_section_references         
;
Bruker AXS Inc. (2004). APEX2 (Version 1.08), SAINT (Version 7.03),
SADABS (Version 2.11) and SHELXTL (Version 6.12).
Bruker Advanced X-ray Solutions, Madison, Wisconsin, USA.
;

_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.
To keep the fullerene geometry close to the ideal one in the severely
disordered group the bond length restraints were applied along with
the next-neighbor distances, using the SADI shelxl instruction.
To keep anisotropic thermal parameters of the fullerene atoms within
reasonable limits the displacement components were restrained
using ISOR and DELU shelxl instructions.
;
_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)+(0.1408P)²+10.0121P] 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         3005
_refine_ls_number_parameters     406
_refine_ls_number_restraints     7861
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2401
_refine_ls_wR_factor_gt          0.2324
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      0.590
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C301 C 0.6823(4) 0.5357(7) 0.0977(4) 0.0470(9) Uani 0.17 1 d PDU A -1
C302 C 0.7662(4) 0.6087(6) 0.1549(5) 0.0530(10) Uani 0.17 1 d PDU A -1
C303 C 0.7329(4) 0.6245(8) 0.2383(3) 0.0564(10) Uani 0.17 1 d PDU A -1
C304 C 0.6166(4) 0.5706(8) 0.2602(3) 0.0591(10) Uani 0.17 1 d PDU A -1
C305 C 0.5296(4) 0.4927(5) 0.2016(5) 0.0562(11) Uani 0.17 1 d PDU A -1
C306 C 0.5618(5) 0.4764(5) 0.1216(4) 0.0543(11) Uani 0.17 1 d PDU A -1
C307 C 0.7004(5) 0.4554(5) 0.0481(5) 0.0490(10) Uani 0.17 1 d PDU A -1
C308 C 0.8712(6) 0.6038(6) 0.1649(5) 0.0512(10) Uani 0.17 1 d PDU A -1
C309 C 0.8172(4) 0.6324(7) 0.2989(5) 0.0551(9) Uani 0.17 1 d PDU A -1
C310 C 0.5795(3) 0.5181(5) 0.3423(5) 0.0435(8) Uani 0.17 1 d PDU A -1
C311 C 0.4382(8) 0.3962(5) 0.2465(3) 0.0603(11) Uani 0.17 1 d PDU A -1
C312 C 0.5059(7) 0.3624(5) 0.0844(4) 0.0496(10) Uani 0.17 1 d PDU A -1
C313 C 0.5915(3) 0.3496(5) 0.0374(5) 0.0491(9) Uani 0.17 1 d PDU A -1
C314 C 0.8020(4) 0.4515(5) 0.0571(6) 0.0495(9) Uani 0.17 1 d PDU A -1
C315 C 0.8902(5) 0.5290(8) 0.1152(4) 0.0511(10) Uani 0.17 1 d PDU A -1
C316 C 0.9030(8) 0.6187(7) 0.2529(3) 0.0545(9) Uani 0.17 1 d PDU A -1
C317 C 0.7816(4) 0.5826(8) 0.3783(4) 0.0489(10) Uani 0.17 1 d PDU A -1
C318 C 0.6609(4) 0.5271(5) 0.4012(4) 0.0453(8) Uani 0.17 1 d PDU A -1
C319 C 0.4708(6) 0.4114(4) 0.3344(5) 0.0473(10) Uani 0.17 1 d PDU A -1
C320 C 0.3848(7) 0.2862(5) 0.2109(3) 0.0546(10) Uani 0.17 1 d PDU A -1
C321 C 0.4201(5) 0.2688(4) 0.1287(6) 0.0539(11) Uani 0.17 1 d PDU A -1
C322 C 0.4156(5) 0.1586(6) 0.1266(5) 0.0510(10) Uani 0.17 1 d PDU A -1
C323 C 0.5881(3) 0.2438(5) 0.0364(6) 0.0485(9) Uani 0.17 1 d PDU A -1
C324 C 0.7989(4) 0.3419(5) 0.0538(5) 0.0488(9) Uani 0.17 1 d PDU A -1
C325 C 0.9406(8) 0.4654(5) 0.1519(4) 0.0487(10) Uani 0.17 1 d PDU A -1
C326 C 0.9509(7) 0.5569(9) 0.2884(3) 0.0532(10) Uani 0.17 1 d PDU A -1
C327 C 0.8326(7) 0.5199(5) 0.4156(4) 0.0489(10) Uani 0.17 1 d PDU A -1
C328 C 0.6393(5) 0.4278(4) 0.4510(5) 0.0476(9) Uani 0.17 1 d PDU A -1
C329 C 0.4493(5) 0.3162(5) 0.3834(4) 0.0485(10) Uani 0.17 1 d PDU A -1
C330 C 0.3597(7) 0.1871(5) 0.2622(4) 0.0593(10) Uani 0.17 1 d PDU A -1
C331 C 0.6491(4) 0.1301(7) 0.4025(4) 0.0470(9) Uani 0.17 1 d PDU A -1
C332 C 0.5660(4) 0.0580(6) 0.3446(5) 0.0530(10) Uani 0.17 1 d PDU A -1
C333 C 0.6005(4) 0.0426(7) 0.2615(3) 0.0564(10) Uani 0.17 1 d PDU A -1
C334 C 0.7170(4) 0.0995(9) 0.2395(3) 0.0591(10) Uani 0.17 1 d PDU A -1
C335 C 0.8034(4) 0.1731(5) 0.3001(5) 0.0562(11) Uani 0.17 1 d PDU A -1
C336 C 0.7698(5) 0.1912(5) 0.3791(4) 0.0543(11) Uani 0.17 1 d PDU A -1
C337 C 0.6317(5) 0.2118(4) 0.4509(5) 0.0490(10) Uani 0.17 1 d PDU A -1
C338 C 0.4622(6) 0.0647(6) 0.3329(5) 0.0512(10) Uani 0.17 1 d PDU A -1
C339 C 0.5156(4) 0.0367(7) 0.2022(5) 0.0551(9) Uani 0.17 1 d PDU A -1
C340 C 0.7526(4) 0.1497(5) 0.1566(5) 0.0435(8) Uani 0.17 1 d PDU A -1
C341 C 0.8899(8) 0.2700(5) 0.2524(3) 0.0603(11) Uani 0.17 1 d PDU A -1
C342 C 0.8278(7) 0.3053(5) 0.4161(4) 0.0496(10) Uani 0.17 1 d PDU A -1
C343 C 0.7408(3) 0.3174(5) 0.4615(6) 0.0491(9) Uani 0.17 1 d PDU A -1
C344 C 0.5303(4) 0.2159(5) 0.4414(6) 0.0495(9) Uani 0.17 1 d PDU A -1
C345 C 0.4425(5) 0.1385(8) 0.3831(4) 0.0511(10) Uani 0.17 1 d PDU A -1
C346 C 0.4259(7) 0.0466(6) 0.2458(3) 0.0545(9) Uani 0.17 1 d PDU A -1
C347 C 0.5496(4) 0.0830(8) 0.1217(4) 0.0489(10) Uani 0.17 1 d PDU A -1
C348 C 0.6704(4) 0.1413(5) 0.0987(4) 0.0453(8) Uani 0.17 1 d PDU A -1
C349 C 0.8619(5) 0.2558(4) 0.1636(4) 0.0473(10) Uani 0.17 1 d PDU A -1
C350 C 0.9455(7) 0.3800(5) 0.2879(3) 0.0546(10) Uani 0.17 1 d PDU A -1
C351 C 0.9127(5) 0.3982(4) 0.3708(6) 0.0539(11) Uani 0.17 1 d PDU A -1
C352 C 0.9164(5) 0.5082(6) 0.3718(6) 0.0510(10) Uani 0.17 1 d PDU A -1
C353 C 0.7444(3) 0.4233(4) 0.4625(5) 0.0485(9) Uani 0.17 1 d PDU A -1
C354 C 0.5337(4) 0.3256(5) 0.4446(5) 0.0488(9) Uani 0.17 1 d PDU A -1
C355 C 0.3914(8) 0.2018(5) 0.3469(4) 0.0487(10) Uani 0.17 1 d PDU A -1
C356 C 0.3803(7) 0.1105(9) 0.2102(3) 0.0532(10) Uani 0.17 1 d PDU A -1
C357 C 0.5008(8) 0.1476(5) 0.0841(4) 0.0489(10) Uani 0.17 1 d PDU A -1
C358 C 0.6934(5) 0.2397(4) 0.0471(6) 0.0476(9) Uani 0.17 1 d PDU A -1
C359 C 0.8833(5) 0.3512(5) 0.1149(4) 0.0485(10) Uani 0.17 1 d PDU A -1
C360 C 0.9708(8) 0.4794(5) 0.2368(5) 0.0593(10) Uani 0.17 1 d PDU A -1
N201 N 0.29352(15) 0.14678(15) 0.81795(11) 0.0253(3) Uani 1 1 d . . .
C201 C 0.3604(2) 0.18022(12) 0.7500 0.0292(5) Uani 1 2 d S . .
H201 H 0.4425 0.2213 0.7500 0.035 Uiso 1 2 calc SR . .
C202 C 0.3352(2) 0.1676(2) 0.90515(14) 0.0398(5) Uani 1 1 d . . .
H20A H 0.2691 0.1347 0.9438 0.060 Uiso 1 1 calc R . .
H20B H 0.3823 0.2510 0.9150 0.060 Uiso 1 1 calc R . .
H20C H 0.3821 0.1312 0.9150 0.060 Uiso 1 1 calc R . .
C203 C 0.1816(2) 0.0905(4) 0.79278(14) 0.0610(11) Uani 1 1 d . . .
H203 H 0.1155 0.0569 0.8283 0.073 Uiso 1 1 calc R . .
I1 I 0.3333 0.6667 0.1976(3) 0.0297(4) Uani 0.347(10) 3 d SP . .
I2 I 0.3333 0.6667 0.2774(12) 0.040(3) Uani 0.153(10) 3 d SP . .
I3 I 0.0000 0.0000 0.5000 0.03214(12) Uani 1 6 d S . .


_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
C301 C302 1.3919(5) . ?
C301 C306 1.4449(5) . ?
C301 C307 1.4449(5) . ?
C302 C303 1.4450(5) . ?
C302 C308 1.4450(5) . ?
C303 C304 1.3921(5) . ?
C303 C309 1.4450(5) . ?
C304 C310 1.4450(5) . ?
C304 C305 1.4451(5) . ?
C305 C306 1.3920(5) . ?
C305 C311 1.4450(5) . ?
C306 C312 1.4449(5) . ?
C307 C314 1.3920(5) . ?
C307 C313 1.4449(5) . ?
C308 C315 1.3920(5) . ?
C308 C316 1.4449(5) . ?
C309 C317 1.3919(5) . ?
C309 C316 1.4450(5) . ?
C310 C318 1.3921(5) . ?
C310 C319 1.4450(5) . ?
C311 C320 1.3919(5) . ?
C311 C319 1.4450(5) . ?
C312 C321 1.3920(5) . ?
C312 C313 1.4449(5) . ?
C313 C323 1.3919(5) . ?
C314 C315 1.4451(5) . ?
C314 C324 1.4451(5) . ?
C315 C325 1.4449(5) . ?
C316 C326 1.3919(5) . ?
C317 C327 1.4450(5) . ?
C317 C318 1.4450(5) . ?
C318 C328 1.4451(5) . ?
C319 C329 1.3919(5) . ?
C320 C321 1.4449(5) . ?
C320 C330 1.4450(5) . ?
C321 C322 1.4451(5) . ?
C322 C357 1.3921(5) . ?
C322 C356 1.4450(5) . ?
C323 C358 1.4451(5) . ?
C323 C357 1.4451(5) . ?
C324 C358 1.3921(5) . ?
C324 C359 1.4451(5) . ?
C325 C360 1.3918(5) . ?
C325 C359 1.4451(5) . ?
C326 C352 1.4449(5) . ?
C326 C360 1.4450(5) . ?
C327 C352 1.3919(5) . ?
C327 C353 1.4450(5) . ?
C328 C354 1.3923(5) . ?
C328 C353 1.4452(5) . ?
C329 C355 1.4450(5) . ?
C329 C354 1.4451(5) . ?
C330 C355 1.3919(5) . ?
C330 C356 1.4452(5) . ?
C331 C332 1.3919(5) . ?
C331 C337 1.4450(5) . ?
C331 C336 1.4451(5) . ?
C332 C333 1.4449(5) . ?
C332 C338 1.4452(5) . ?
C333 C334 1.3919(5) . ?
C333 C339 1.4450(5) . ?
C334 C340 1.4449(5) . ?
C334 C335 1.4451(5) . ?
C335 C336 1.3922(5) . ?
C335 C341 1.4451(5) . ?
C336 C342 1.4451(5) . ?
C337 C344 1.3921(5) . ?
C337 C343 1.4449(5) . ?
C338 C345 1.3923(5) . ?
C338 C346 1.4452(5) . ?
C339 C347 1.3921(5) . ?
C339 C346 1.4453(5) . ?
C340 C348 1.3919(5) . ?
C340 C349 1.4449(5) . ?
C341 C350 1.3921(5) . ?
C341 C349 1.4451(5) . ?
C342 C351 1.3920(5) . ?
C342 C343 1.4450(5) . ?
C343 C353 1.3919(5) . ?
C344 C345 1.4451(5) . ?
C344 C354 1.4451(5) . ?
C345 C355 1.4449(5) . ?
C346 C356 1.3923(5) . ?
C347 C348 1.4449(5) . ?
C347 C357 1.4450(5) . ?
C348 C358 1.4450(5) . ?
C349 C359 1.3921(5) . ?
C350 C351 1.4450(5) . ?
C350 C360 1.4450(5) . ?
C351 C352 1.4450(5) . ?
N201 C201 1.327(2) . ?
N201 C203 1.355(3) . ?
N201 C202 1.465(3) . ?
C201 N201 1.327(2) 5_556 ?
C203 C203 1.358(4) 5_556 ?
I1 I2 0.396(18) 3_665 ?
I1 I2 1.27(2) . ?
I1 I1 1.662(8) 3_665 ?
I2 I1 0.396(18) 3_665 ?
I2 I2 0.87(4) 3_665 ?

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
C302 C301 C306 120.01(5) . . ?
C302 C301 C307 120.00(5) . . ?
C306 C301 C307 106.8(7) . . ?
C301 C302 C303 119.99(6) . . ?
C301 C302 C308 120.00(5) . . ?
C303 C302 C308 106.4(8) . . ?
C304 C303 C302 119.96(6) . . ?
C304 C303 C309 119.98(5) . . ?
C302 C303 C309 109.6(8) . . ?
C303 C304 C310 119.99(6) . . ?
C303 C304 C305 119.96(6) . . ?
C310 C304 C305 105.9(8) . . ?
C306 C305 C311 119.97(5) . . ?
C306 C305 C304 119.97(6) . . ?
C311 C305 C304 110.0(8) . . ?
C305 C306 C312 120.00(5) . . ?
C305 C306 C301 119.99(5) . . ?
C312 C306 C301 108.6(7) . . ?
C314 C307 C313 120.00(5) . . ?
C314 C307 C301 119.99(5) . . ?
C313 C307 C301 109.3(7) . . ?
C315 C308 C316 120.00(5) . . ?
C315 C308 C302 119.97(6) . . ?
C316 C308 C302 109.0(8) . . ?
C317 C309 C303 119.98(6) . . ?
C317 C309 C316 119.99(5) . . ?
C303 C309 C316 107.0(8) . . ?
C318 C310 C319 119.97(6) . . ?
C318 C310 C304 119.95(6) . . ?
C319 C310 C304 109.4(7) . . ?
C320 C311 C319 119.99(5) . . ?
C320 C311 C305 120.00(5) . . ?
C319 C311 C305 106.9(8) . . ?
C321 C312 C306 120.00(5) . . ?
C321 C312 C313 120.00(5) . . ?
C306 C312 C313 108.2(7) . . ?
C323 C313 C307 120.01(5) . . ?
C323 C313 C312 120.00(5) . . ?
C307 C313 C312 107.0(7) . . ?
C307 C314 C315 119.98(5) . . ?
C307 C314 C324 119.95(6) . . ?
C315 C314 C324 110.5(8) . . ?
C308 C315 C325 119.98(5) . . ?
C308 C315 C314 119.97(6) . . ?
C325 C315 C314 106.7(8) . . ?
C326 C316 C308 120.00(5) . . ?
C326 C316 C309 120.00(5) . . ?
C308 C316 C309 108.0(8) . . ?
C309 C317 C327 119.98(5) . . ?
C309 C317 C318 119.99(6) . . ?
C327 C317 C318 109.2(7) . . ?
C310 C318 C317 119.97(6) . . ?
C310 C318 C328 119.97(6) . . ?
C317 C318 C328 105.5(7) . . ?
C329 C319 C311 119.99(6) . . ?
C329 C319 C310 119.98(6) . . ?
C311 C319 C310 107.8(7) . . ?
C311 C320 C321 120.00(5) . . ?
C311 C320 C330 120.00(5) . . ?
C321 C320 C330 107.8(8) . . ?
C312 C321 C320 119.98(5) . . ?
C312 C321 C322 119.98(6) . . ?
C320 C321 C322 109.5(8) . . ?
C357 C322 C356 119.97(6) . . ?
C357 C322 C321 119.95(6) . . ?
C356 C322 C321 105.7(8) . . ?
C313 C323 C358 119.97(6) . . ?
C313 C323 C357 119.98(6) . . ?
C358 C323 C357 105.8(8) . . ?
C358 C324 C359 119.97(6) . . ?
C358 C324 C314 119.95(6) . . ?
C359 C324 C314 105.2(8) . . ?
C360 C325 C315 120.01(5) . . ?
C360 C325 C359 119.98(5) . . ?
C315 C325 C359 107.5(8) . . ?
C316 C326 C352 119.98(5) . . ?
C316 C326 C360 119.99(5) . . ?
C352 C326 C360 109.2(9) . . ?
C352 C327 C353 119.98(5) . . ?
C352 C327 C317 120.00(5) . . ?
C353 C327 C317 108.5(7) . . ?
C354 C328 C318 119.93(6) . . ?
C354 C328 C353 119.90(6) . . ?
C318 C328 C353 110.8(7) . . ?
C319 C329 C355 120.00(5) . . ?
C319 C329 C354 119.99(6) . . ?
C355 C329 C354 110.1(7) . . ?
C355 C330 C320 120.00(5) . . ?
C355 C330 C356 119.97(6) . . ?
C320 C330 C356 106.8(8) . . ?
C332 C331 C337 120.00(5) . . ?
C332 C331 C336 119.98(6) . . ?
C337 C331 C336 105.4(7) . . ?
C331 C332 C333 120.00(5) . . ?
C331 C332 C338 119.97(6) . . ?
C333 C332 C338 106.1(8) . . ?
C334 C333 C332 120.00(5) . . ?
C334 C333 C339 119.99(6) . . ?
C332 C333 C339 107.7(8) . . ?
C333 C334 C340 120.00(5) . . ?
C333 C334 C335 119.98(5) . . ?
C340 C334 C335 108.9(8) . . ?
C336 C335 C334 119.96(6) . . ?
C336 C335 C341 119.93(6) . . ?
C334 C335 C341 105.7(8) . . ?
C335 C336 C331 119.95(6) . . ?
C335 C336 C342 119.94(6) . . ?
C331 C336 C342 110.5(7) . . ?
C344 C337 C343 119.99(5) . . ?
C344 C337 C331 119.99(5) . . ?
C343 C337 C331 109.6(7) . . ?
C345 C338 C332 119.92(6) . . ?
C345 C338 C346 119.93(6) . . ?
C332 C338 C346 111.4(7) . . ?
C347 C339 C333 119.96(6) . . ?
C347 C339 C346 119.94(6) . . ?
C333 C339 C346 110.4(8) . . ?
C348 C340 C349 119.99(5) . . ?
C348 C340 C334 119.99(5) . . ?
C349 C340 C334 108.8(7) . . ?
C350 C341 C349 119.94(6) . . ?
C350 C341 C335 119.97(6) . . ?
C349 C341 C335 110.8(7) . . ?
C351 C342 C343 119.98(6) . . ?
C351 C342 C336 119.99(6) . . ?
C343 C342 C336 106.5(7) . . ?
C353 C343 C337 120.01(5) . . ?
C353 C343 C342 119.99(5) . . ?
C337 C343 C342 107.9(7) . . ?
C337 C344 C345 119.96(6) . . ?
C337 C344 C354 119.96(6) . . ?
C345 C344 C354 110.5(8) . . ?
C338 C345 C355 119.97(6) . . ?
C338 C345 C344 119.94(6) . . ?
C355 C345 C344 106.8(8) . . ?
C356 C346 C338 119.94(6) . . ?
C356 C346 C339 119.93(6) . . ?
C338 C346 C339 104.4(7) . . ?
C339 C347 C348 119.99(6) . . ?
C339 C347 C357 119.96(6) . . ?
C348 C347 C357 106.8(7) . . ?
C340 C348 C347 120.01(5) . . ?
C340 C348 C358 119.99(5) . . ?
C347 C348 C358 107.8(7) . . ?
C359 C349 C340 119.98(6) . . ?
C359 C349 C341 119.97(6) . . ?
C340 C349 C341 105.8(7) . . ?
C341 C350 C351 119.98(6) . . ?
C341 C350 C360 119.98(6) . . ?
C351 C350 C360 107.8(9) . . ?
C342 C351 C350 119.99(5) . . ?
C342 C351 C352 119.98(6) . . ?
C350 C351 C352 108.9(9) . . ?
C327 C352 C326 119.99(6) . . ?
C327 C352 C351 120.00(6) . . ?
C326 C352 C351 106.7(9) . . ?
C343 C353 C327 119.99(6) . . ?
C343 C353 C328 119.97(6) . . ?
C327 C353 C328 105.9(7) . . ?
C328 C354 C329 119.94(6) . . ?
C328 C354 C344 119.93(6) . . ?
C329 C354 C344 105.1(8) . . ?
C330 C355 C345 120.02(5) . . ?
C330 C355 C329 119.99(5) . . ?
C345 C355 C329 107.4(7) . . ?
C346 C356 C322 119.93(6) . . ?
C346 C356 C330 119.93(6) . . ?
C322 C356 C330 110.2(8) . . ?
C322 C357 C347 119.98(6) . . ?
C322 C357 C323 119.93(6) . . ?
C347 C357 C323 110.1(8) . . ?
C324 C358 C348 119.99(5) . . ?
C324 C358 C323 119.94(6) . . ?
C348 C358 C323 109.5(7) . . ?
C349 C359 C324 119.96(6) . . ?
C349 C359 C325 119.96(6) . . ?
C324 C359 C325 110.0(7) . . ?
C325 C360 C350 120.02(5) . . ?
C325 C360 C326 120.00(5) . . ?
C350 C360 C326 107.4(9) . . ?
C201 N201 C203 108.56(18) . . ?
C201 N201 C202 125.1(2) . . ?
C203 N201 C202 126.3(2) . . ?
N201 C201 N201 108.6(3) 5_556 . ?
N201 C203 C203 107.13(12) . 5_556 ?
I2 I1 I2 0.000(15) 3_665 . ?
I2 I1 I1 0.000(10) 3_665 3_665 ?
I2 I1 I1 0.000(3) . 3_665 ?
I1 I2 I2 180.000(16) 3_665 3_665 ?
I1 I2 I1 180.000(5) 3_665 . ?
I2 I2 I1 0.000(4) 3_665 . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        32.78
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.053
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.178


