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


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Konarev, Dmitri V.'
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
konarev@icp.ac.ru
;
'Khasanov, Salavat S.'
;
Institute of Solid State Physics, RAS,
Chernogolovka, 142432, Russia
e-mail: khasanov@issp.ac.ru
;
'Yudanova, Evgeniya I.'
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
'Lyubovskaya, Rimma N.'
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
_publ_contact_author_address     
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
_publ_contact_author_email       konarev@icp.ac.ru
_publ_contact_author_name        'Dmitry V.Konarev'
_publ_section_title              
;
Ionic complexes of fullerene C70 with tetrakis(dimethylamonoethylene).
The formation of diamagnetic singly bonded (C70-)2 dimers.
;

data_C70_TDAE_C6H4Cl2_C6H14
_database_code_depnum_ccdc_archive 'CCDC 758063'
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
SHELXL-97
;
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C70), 2(C10 H24 N4), C6 H14, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C178 H70 Cl4 N8'
_chemical_formula_weight         2462.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.3429(5)
_cell_length_b                   27.917(1)
_cell_length_c                   18.849(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.261(5)
_cell_angle_gamma                90.00
_cell_volume                     5337.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    24352
_cell_measurement_theta_min      2.8649
_cell_measurement_theta_max      29.6863

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2524
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_min  0.90280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            50972
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.53
_diffrn_reflns_theta_max         29.70
_reflns_number_total             13220
_reflns_number_gt                10240
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+2.5280P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13220
_refine_ls_number_parameters     865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
N1 N -0.06662(13) 0.95661(5) 0.72748(7) 0.0184(3) Uani 1 1 d . . .
N2 N 0.13993(13) 0.92196(5) 0.72516(7) 0.0177(3) Uani 1 1 d . . .
N3 N -0.05957(14) 0.89531(5) 0.85293(7) 0.0208(3) Uani 1 1 d . . .
N4 N 0.02017(13) 0.83763(5) 0.78196(7) 0.0167(3) Uani 1 1 d . . .
C1A C -0.00372(15) 0.88446(6) 0.79566(8) 0.0158(3) Uani 1 1 d . . .
C2A C 0.02416(15) 0.92145(5) 0.74917(8) 0.0155(3) Uani 1 1 d . . .
C3A C -0.20711(16) 0.94713(6) 0.72054(9) 0.0203(3) Uani 1 1 d . . .
H3A1 H -0.2232 0.9126 0.7150 0.030 Uiso 1 1 calc R . .
H3A2 H -0.2561 0.9639 0.6780 0.030 Uiso 1 1 calc R . .
H3A3 H -0.2366 0.9585 0.7640 0.030 Uiso 1 1 calc R . .
C4A C 0.06633(17) 0.80306(6) 0.83917(9) 0.0209(3) Uani 1 1 d . . .
H4A1 H 0.1562 0.7930 0.8368 0.031 Uiso 1 1 calc R . .
H4A2 H 0.0080 0.7751 0.8329 0.031 Uiso 1 1 calc R . .
H4A3 H 0.0659 0.8178 0.8863 0.031 Uiso 1 1 calc R . .
C5A C 0.26131(16) 0.90286(6) 0.76823(9) 0.0218(3) Uani 1 1 d . . .
H5A1 H 0.2475 0.8954 0.8170 0.033 Uiso 1 1 calc R . .
H5A2 H 0.3317 0.9267 0.7712 0.033 Uiso 1 1 calc R . .
H5A3 H 0.2863 0.8736 0.7455 0.033 Uiso 1 1 calc R . .
C6A C 0.02143(16) 0.82203(6) 0.70842(8) 0.0187(3) Uani 1 1 d . . .
H6A1 H -0.0377 0.8424 0.6742 0.028 Uiso 1 1 calc R . .
H6A2 H -0.0083 0.7887 0.7024 0.028 Uiso 1 1 calc R . .
H6A3 H 0.1112 0.8245 0.6992 0.028 Uiso 1 1 calc R . .
C7A C -0.03421(19) 0.94103(7) 0.89047(9) 0.0281(4) Uani 1 1 d . . .
H7A1 H 0.0461 0.9553 0.8794 0.042 Uiso 1 1 calc R . .
H7A2 H -0.0228 0.9358 0.9427 0.042 Uiso 1 1 calc R . .
H7A3 H -0.1089 0.9626 0.8745 0.042 Uiso 1 1 calc R . .
C8A C 0.14869(18) 0.93897(7) 0.65358(9) 0.0241(4) Uani 1 1 d . . .
H8A1 H 0.0602 0.9467 0.6266 0.036 Uiso 1 1 calc R . .
H8A2 H 0.1878 0.9140 0.6279 0.036 Uiso 1 1 calc R . .
H8A3 H 0.2040 0.9677 0.6579 0.036 Uiso 1 1 calc R . .
C9A C -0.02820(18) 1.00646(6) 0.72098(11) 0.0271(4) Uani 1 1 d . . .
H9A1 H 0.0681 1.0087 0.7288 0.041 Uiso 1 1 calc R . .
H9A2 H -0.0603 1.0259 0.7573 0.041 Uiso 1 1 calc R . .
H9A3 H -0.0666 1.0183 0.6725 0.041 Uiso 1 1 calc R . .
C10A C -0.15830(19) 0.86450(8) 0.87525(11) 0.0334(4) Uani 1 1 d . . .
H10A H -0.1829 0.8390 0.8395 0.050 Uiso 1 1 calc R . .
H10B H -0.2365 0.8835 0.8788 0.050 Uiso 1 1 calc R . .
H10C H -0.1218 0.8503 0.9225 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.19238(5) 0.102796(19) 0.45015(2) 0.03358(12) Uani 1 1 d . . .
Cl2 Cl -0.00507(6) 0.053510(17) 0.53631(3) 0.03892(13) Uani 1 1 d . . .
C1B C 0.08587(17) 0.18626(6) 0.48169(9) 0.0236(4) Uani 1 1 d . . .
H1B H 0.1462 0.2012 0.4565 0.028 Uiso 1 1 calc R . .
C2B C -0.08937(17) 0.14294(7) 0.55554(9) 0.0252(4) Uani 1 1 d . . .
H2B H -0.1498 0.1282 0.5808 0.030 Uiso 1 1 calc R . .
C3B C 0.08369(16) 0.13675(6) 0.48779(8) 0.0190(3) Uani 1 1 d . . .
C4B C -0.00351(17) 0.11507(6) 0.52530(9) 0.0212(3) Uani 1 1 d . . .
C5B C 0.00028(19) 0.21385(7) 0.51223(10) 0.0275(4) Uani 1 1 d . . .
H5B H 0.0015 0.2477 0.5080 0.033 Uiso 1 1 calc R . .
C6B C -0.08732(18) 0.19214(7) 0.54907(10) 0.0276(4) Uani 1 1 d . . .
H6B H -0.1462 0.2112 0.5700 0.033 Uiso 1 1 calc R . .
C1S C 0.48394(18) 0.02352(7) 0.48016(10) 0.0304(4) Uani 1 1 d . . .
H1S1 H 0.4222 0.0417 0.5039 0.037 Uiso 1 1 calc R . .
H1S2 H 0.4383 0.0166 0.4300 0.037 Uiso 1 1 calc R . .
C2S C 0.6037(2) 0.05471(8) 0.47769(12) 0.0367(5) Uani 1 1 d . . .
H2S1 H 0.6506 0.0611 0.5278 0.044 Uiso 1 1 calc R . .
H2S2 H 0.6646 0.0369 0.4528 0.044 Uiso 1 1 calc R . .
C3S C 0.5694(3) 0.10216(9) 0.43930(15) 0.0513(6) Uani 1 1 d . . .
H3S1 H 0.5286 0.0962 0.3886 0.077 Uiso 1 1 calc R . .
H3S2 H 0.6499 0.1211 0.4415 0.077 Uiso 1 1 calc R . .
H3S3 H 0.5077 0.1198 0.4630 0.077 Uiso 1 1 calc R . .
C1 C 0.33632(17) 0.20818(6) 0.96375(9) 0.0213(3) Uani 1 1 d . . .
C2 C 0.49479(17) 0.10013(6) 1.03547(8) 0.0179(3) Uani 1 1 d . . .
C3 C 0.80727(15) 0.08611(6) 0.93671(9) 0.0191(3) Uani 1 1 d . . .
C4 C 0.67642(17) 0.06460(6) 0.74861(9) 0.0200(3) Uani 1 1 d . . .
C5 C 0.34521(16) 0.03380(5) 0.77875(8) 0.0177(3) Uani 1 1 d . . .
C6 C 0.17866(16) 0.18435(6) 0.85274(9) 0.0217(3) Uani 1 1 d . . .
C7 C 0.54733(16) 0.01246(5) 0.84780(8) 0.0161(3) Uani 1 1 d . . .
C8 C 0.54038(18) 0.18690(6) 1.03138(8) 0.0216(3) Uani 1 1 d . . .
C9 C 0.29282(16) 0.07688(6) 0.95425(9) 0.0177(3) Uani 1 1 d . . .
C10 C 0.28092(16) 0.26307(6) 0.78103(9) 0.0215(3) Uani 1 1 d . . .
C11 C 0.65892(16) 0.26293(6) 0.74859(9) 0.0198(3) Uani 1 1 d . . .
C12 C 0.80703(15) 0.12621(6) 0.97992(9) 0.0201(3) Uani 1 1 d . . .
C13 C 0.62662(17) 0.27967(6) 0.81517(9) 0.0203(3) Uani 1 1 d . . .
C14 C 0.24770(15) 0.05781(6) 0.88190(9) 0.0177(3) Uani 1 1 d . . .
C15 C 0.46854(19) 0.22435(6) 0.98730(9) 0.0220(3) Uani 1 1 d . . .
C16 C 0.71746(17) 0.12866(6) 1.02864(8) 0.0201(3) Uani 1 1 d . . .
C17 C 0.49930(15) 0.02293(5) 0.97510(8) 0.0150(3) Uani 1 1 d . . .
C18 C 0.81751(16) 0.17356(6) 0.94977(9) 0.0219(3) Uani 1 1 d . . .
C19 C 0.17763(15) 0.13738(6) 0.88166(9) 0.0204(3) Uani 1 1 d . . .
C20 C 0.84093(15) 0.13688(6) 0.83340(9) 0.0209(3) Uani 1 1 d . . .
C21 C 0.18220(15) 0.10020(6) 0.76305(9) 0.0204(3) Uani 1 1 d . . .
C22 C 0.39986(17) 0.14895(6) 0.61446(8) 0.0216(3) Uani 1 1 d . . .
C23 C 0.34219(17) 0.23008(6) 0.64939(8) 0.0203(3) Uani 1 1 d . . .
C24 C 0.42460(16) 0.26642(6) 0.69142(9) 0.0191(3) Uani 1 1 d . . .
C25 C 0.20677(16) 0.16067(6) 0.66955(9) 0.0216(3) Uani 1 1 d . . .
C26 C 0.79545(16) 0.22372(6) 0.84485(9) 0.0215(3) Uani 1 1 d . . .
C27 C 0.54055(17) 0.04812(6) 0.72443(8) 0.0195(3) Uani 1 1 d . . .
C28 C 0.20354(16) 0.22823(6) 0.74115(9) 0.0214(3) Uani 1 1 d . . .
C29 C 0.23425(16) 0.21148(6) 0.67398(9) 0.0214(3) Uani 1 1 d . . .
C30 C 0.62994(16) 0.09045(6) 1.03135(8) 0.0180(3) Uani 1 1 d . . .
C31 C 0.33412(15) 0.02776(5) 0.85409(8) 0.0165(3) Uani 1 1 d . . .
C32 C 0.73335(17) 0.20522(6) 0.97943(9) 0.0221(4) Uani 1 1 d . . .
C33 C 0.44695(18) 0.27492(5) 0.88228(9) 0.0210(3) Uani 1 1 d . . .
C34 C 0.76312(16) 0.22793(6) 0.76725(9) 0.0217(3) Uani 1 1 d . . .
C35 C 0.66274(17) 0.18061(6) 0.66126(9) 0.0211(3) Uani 1 1 d . . .
C36 C 0.26884(16) 0.06794(6) 0.73271(8) 0.0194(3) Uani 1 1 d . . .
C37 C 0.71890(17) 0.10585(6) 0.71614(9) 0.0212(3) Uani 1 1 d . . .
C38 C 0.82001(15) 0.09132(6) 0.86296(9) 0.0200(3) Uani 1 1 d . . .
C39 C 0.15382(15) 0.18815(6) 0.77654(9) 0.0213(3) Uani 1 1 d . . .
C40 C 0.67001(18) 0.17757(6) 1.02747(8) 0.0217(3) Uani 1 1 d . . .
C41 C 0.31425(17) 0.25863(6) 0.85868(9) 0.0216(3) Uani 1 1 d . . .
C42 C 0.83905(15) 0.17954(6) 0.87850(9) 0.0215(3) Uani 1 1 d . . .
C43 C 0.45664(15) 0.01249(5) 0.89497(8) 0.0149(3) Uani 1 1 d . . .
C44 C 0.24882(16) 0.12624(6) 0.95290(9) 0.0200(3) Uani 1 1 d . . .
C45 C 0.53097(18) 0.25429(6) 0.94295(9) 0.0217(3) Uani 1 1 d . . .
C46 C 0.17940(15) 0.09527(6) 0.83787(9) 0.0194(3) Uani 1 1 d . . .
C47 C 0.71961(15) 0.04635(5) 0.94164(8) 0.0169(3) Uani 1 1 d . . .
C48 C 0.15650(15) 0.14630(6) 0.73260(9) 0.0215(3) Uani 1 1 d . . .
C49 C 0.66785(17) 0.24428(6) 0.93873(9) 0.0215(3) Uani 1 1 d . . .
C50 C 0.28746(17) 0.13008(6) 0.64033(8) 0.0220(3) Uani 1 1 d . . .
C51 C 0.32560(17) 0.16080(6) 0.99392(9) 0.0210(3) Uani 1 1 d . . .
C52 C 0.63404(15) 0.04806(5) 0.98915(8) 0.0161(3) Uani 1 1 d . . .
C53 C 0.55974(16) 0.25659(6) 0.68751(9) 0.0198(3) Uani 1 1 d . . .
C54 C 0.63390(17) 0.12987(6) 0.65669(9) 0.0219(3) Uani 1 1 d . . .
C55 C 0.56161(17) 0.21408(6) 0.64307(8) 0.0202(3) Uani 1 1 d . . .
C56 C 0.41301(16) 0.06364(5) 0.99587(8) 0.0161(3) Uani 1 1 d . . .
C57 C 0.42733(17) 0.19795(6) 0.61892(8) 0.0209(3) Uani 1 1 d . . .
C58 C 0.49660(17) 0.28918(5) 0.81893(9) 0.0205(3) Uani 1 1 d . . .
C59 C 0.76559(16) 0.18759(6) 0.72461(9) 0.0215(3) Uani 1 1 d . . .
C60 C 0.47795(17) 0.02415(5) 0.77488(8) 0.0179(3) Uani 1 1 d . . .
C61 C 0.39362(17) 0.28241(6) 0.75618(9) 0.0201(3) Uani 1 1 d . . .
C62 C 0.71206(17) 0.25568(6) 0.87452(9) 0.0218(3) Uani 1 1 d . . .
C63 C 0.80092(16) 0.14158(6) 0.75763(9) 0.0213(3) Uani 1 1 d . . .
C64 C 0.32269(17) 0.08394(6) 0.67346(8) 0.0214(3) Uani 1 1 d . . .
C65 C 0.45048(18) 0.14783(6) 1.03665(8) 0.0207(3) Uani 1 1 d . . .
C66 C 0.26138(17) 0.22112(6) 0.89536(9) 0.0219(3) Uani 1 1 d . . .
C67 C 0.50505(18) 0.11449(6) 0.63359(8) 0.0220(3) Uani 1 1 d . . .
C68 C 0.67847(16) 0.02694(5) 0.86934(8) 0.0173(3) Uani 1 1 d . . .
C69 C 0.45650(18) 0.07410(6) 0.66939(8) 0.0204(3) Uani 1 1 d . . .
C70 C 0.73909(16) 0.05529(6) 0.82152(9) 0.0190(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0171(6) 0.0165(6) 0.0221(7) 0.0009(5) 0.0049(5) 0.0013(5)
N2 0.0150(6) 0.0218(7) 0.0175(7) 0.0008(5) 0.0058(5) 0.0011(5)
N3 0.0231(7) 0.0247(7) 0.0168(7) -0.0019(5) 0.0090(5) 0.0032(6)
N4 0.0198(7) 0.0171(6) 0.0133(6) -0.0005(5) 0.0030(5) 0.0007(5)
C1A 0.0138(7) 0.0196(8) 0.0137(7) -0.0016(6) 0.0023(5) 0.0015(6)
C2A 0.0164(7) 0.0166(7) 0.0137(7) -0.0036(6) 0.0033(5) 0.0012(6)
C3A 0.0171(7) 0.0226(8) 0.0210(8) -0.0018(6) 0.0035(6) 0.0022(6)
C4A 0.0256(8) 0.0178(8) 0.0178(8) 0.0020(6) 0.0005(6) -0.0014(7)
C5A 0.0157(7) 0.0240(8) 0.0259(9) -0.0005(7) 0.0046(6) 0.0005(7)
C6A 0.0212(8) 0.0185(8) 0.0168(8) -0.0037(6) 0.0046(6) 0.0008(6)
C7A 0.0354(10) 0.0300(9) 0.0176(8) -0.0052(7) 0.0022(7) 0.0134(8)
C8A 0.0255(9) 0.0285(9) 0.0209(8) 0.0004(7) 0.0108(7) -0.0011(7)
C9A 0.0260(9) 0.0180(8) 0.0398(11) 0.0026(7) 0.0122(7) 0.0011(7)
C10A 0.0301(10) 0.0453(12) 0.0303(10) 0.0048(8) 0.0195(8) 0.0017(9)
Cl1 0.0285(2) 0.0470(3) 0.0258(2) -0.00912(19) 0.00673(17) 0.0128(2)
Cl2 0.0651(4) 0.0213(2) 0.0296(2) 0.00277(17) 0.0076(2) -0.0043(2)
C1B 0.0247(8) 0.0284(9) 0.0168(8) 0.0025(6) 0.0019(6) -0.0029(7)
C2B 0.0199(8) 0.0367(10) 0.0196(8) -0.0009(7) 0.0054(6) -0.0030(7)
C3B 0.0176(7) 0.0263(8) 0.0128(7) -0.0026(6) 0.0018(6) 0.0036(7)
C4B 0.0255(8) 0.0207(8) 0.0161(8) 0.0007(6) 0.0006(6) -0.0021(7)
C5B 0.0345(10) 0.0221(9) 0.0230(9) 0.0014(7) -0.0013(7) 0.0054(8)
C6B 0.0231(9) 0.0360(10) 0.0228(9) -0.0035(7) 0.0024(7) 0.0100(8)
C1S 0.0267(9) 0.0357(10) 0.0287(10) 0.0015(8) 0.0048(7) 0.0093(8)
C2S 0.0323(10) 0.0402(12) 0.0409(12) 0.0011(9) 0.0150(9) 0.0085(9)
C3S 0.0504(14) 0.0451(14) 0.0650(17) 0.0125(12) 0.0273(12) 0.0083(11)
C1 0.0317(9) 0.0173(8) 0.0189(8) -0.0027(6) 0.0151(7) 0.0068(7)
C2 0.0296(9) 0.0172(7) 0.0075(7) 0.0024(5) 0.0052(6) -0.0023(7)
C3 0.0118(7) 0.0211(8) 0.0226(8) 0.0094(6) -0.0013(6) 0.0027(6)
C4 0.0262(8) 0.0176(8) 0.0199(8) 0.0009(6) 0.0138(6) 0.0090(7)
C5 0.0241(8) 0.0132(7) 0.0144(7) -0.0021(5) 0.0003(6) -0.0073(6)
C6 0.0147(7) 0.0248(8) 0.0282(9) 0.0059(7) 0.0109(6) 0.0068(6)
C7 0.0250(8) 0.0086(6) 0.0155(7) 0.0002(5) 0.0059(6) 0.0017(6)
C8 0.0400(10) 0.0165(7) 0.0084(7) -0.0038(6) 0.0052(6) -0.0037(7)
C9 0.0194(7) 0.0188(8) 0.0181(8) 0.0031(6) 0.0114(6) -0.0034(6)
C10 0.0219(8) 0.0167(8) 0.0271(9) 0.0066(6) 0.0078(7) 0.0104(7)
C11 0.0206(8) 0.0153(7) 0.0240(8) 0.0084(6) 0.0059(6) -0.0049(6)
C12 0.0153(7) 0.0226(8) 0.0182(8) 0.0065(6) -0.0069(6) -0.0048(6)
C13 0.0260(8) 0.0114(7) 0.0225(8) 0.0048(6) 0.0023(6) -0.0059(6)
C14 0.0131(7) 0.0201(8) 0.0203(8) 0.0035(6) 0.0043(6) -0.0063(6)
C15 0.0395(10) 0.0144(7) 0.0139(8) -0.0052(6) 0.0097(7) 0.0002(7)
C16 0.0245(8) 0.0197(8) 0.0121(7) 0.0023(6) -0.0061(6) -0.0058(7)
C17 0.0208(8) 0.0127(7) 0.0117(7) 0.0026(5) 0.0036(6) -0.0014(6)
C18 0.0166(8) 0.0221(8) 0.0229(8) 0.0054(6) -0.0064(6) -0.0085(7)
C19 0.0119(7) 0.0263(9) 0.0255(9) 0.0058(7) 0.0100(6) 0.0020(6)
C20 0.0096(7) 0.0256(9) 0.0285(9) 0.0103(7) 0.0064(6) 0.0023(6)
C21 0.0116(7) 0.0254(8) 0.0216(8) 0.0038(6) -0.0034(6) -0.0067(6)
C22 0.0299(9) 0.0267(9) 0.0074(7) 0.0023(6) 0.0016(6) -0.0007(7)
C23 0.0244(8) 0.0210(8) 0.0140(8) 0.0090(6) -0.0003(6) 0.0042(7)
C24 0.0214(8) 0.0163(7) 0.0192(8) 0.0099(6) 0.0030(6) 0.0034(6)
C25 0.0172(7) 0.0268(9) 0.0168(8) 0.0062(6) -0.0064(6) -0.0018(7)
C26 0.0158(7) 0.0215(8) 0.0263(9) 0.0071(6) 0.0018(6) -0.0089(6)
C27 0.0311(9) 0.0151(7) 0.0141(7) -0.0037(6) 0.0087(6) 0.0042(7)
C28 0.0149(7) 0.0237(8) 0.0255(9) 0.0094(7) 0.0036(6) 0.0089(6)
C29 0.0164(8) 0.0253(8) 0.0196(8) 0.0081(6) -0.0038(6) 0.0034(7)
C30 0.0252(8) 0.0180(8) 0.0090(7) 0.0037(6) -0.0013(6) -0.0023(6)
C31 0.0185(7) 0.0131(7) 0.0174(7) 0.0004(6) 0.0022(6) -0.0074(6)
C32 0.0289(9) 0.0178(8) 0.0158(8) -0.0014(6) -0.0054(6) -0.0117(7)
C33 0.0330(9) 0.0101(7) 0.0214(8) -0.0015(6) 0.0091(7) 0.0031(6)
C34 0.0155(7) 0.0226(8) 0.0279(9) 0.0107(7) 0.0065(6) -0.0055(6)
C35 0.0245(8) 0.0251(8) 0.0179(8) 0.0072(6) 0.0146(6) 0.0016(7)
C36 0.0207(8) 0.0197(8) 0.0150(7) -0.0007(6) -0.0033(6) -0.0080(6)
C37 0.0239(8) 0.0236(8) 0.0208(8) 0.0045(6) 0.0158(6) 0.0086(7)
C38 0.0112(7) 0.0230(8) 0.0271(9) 0.0081(7) 0.0065(6) 0.0062(6)
C39 0.0093(7) 0.0253(8) 0.0293(9) 0.0076(7) 0.0035(6) 0.0050(6)
C40 0.0338(9) 0.0178(8) 0.0103(7) -0.0017(6) -0.0040(6) -0.0079(7)
C41 0.0274(9) 0.0153(7) 0.0246(9) 0.0008(6) 0.0112(7) 0.0095(7)
C42 0.0106(7) 0.0249(8) 0.0274(9) 0.0082(7) -0.0001(6) -0.0052(6)
C43 0.0202(7) 0.0102(7) 0.0142(7) 0.0011(5) 0.0034(6) -0.0030(6)
C44 0.0205(8) 0.0228(8) 0.0215(8) 0.0042(6) 0.0155(6) 0.0028(7)
C45 0.0378(10) 0.0107(7) 0.0167(8) -0.0042(6) 0.0054(7) -0.0024(7)
C46 0.0092(7) 0.0242(8) 0.0251(8) 0.0046(6) 0.0040(6) -0.0038(6)
C47 0.0154(7) 0.0138(7) 0.0201(8) 0.0056(6) 0.0004(6) 0.0034(6)
C48 0.0104(7) 0.0284(9) 0.0238(8) 0.0063(7) -0.0013(6) -0.0022(6)
C49 0.0302(9) 0.0144(7) 0.0174(8) -0.0007(6) -0.0016(6) -0.0095(7)
C50 0.0266(8) 0.0250(8) 0.0108(7) 0.0017(6) -0.0052(6) -0.0044(7)
C51 0.0308(9) 0.0198(8) 0.0170(8) -0.0001(6) 0.0161(7) 0.0040(7)
C52 0.0200(8) 0.0138(7) 0.0128(7) 0.0058(5) -0.0015(6) -0.0002(6)
C53 0.0234(8) 0.0174(8) 0.0198(8) 0.0099(6) 0.0074(6) -0.0005(6)
C54 0.0306(9) 0.0239(8) 0.0158(8) 0.0040(6) 0.0162(7) 0.0069(7)
C55 0.0270(8) 0.0235(8) 0.0124(7) 0.0085(6) 0.0092(6) 0.0001(7)
C56 0.0243(8) 0.0151(7) 0.0107(7) 0.0033(5) 0.0081(6) -0.0024(6)
C57 0.0281(9) 0.0250(8) 0.0094(7) 0.0076(6) 0.0034(6) 0.0021(7)
C58 0.0303(9) 0.0088(7) 0.0229(8) 0.0029(6) 0.0062(7) 0.0008(6)
C59 0.0159(7) 0.0258(8) 0.0264(9) 0.0113(7) 0.0127(6) 0.0007(7)
C60 0.0289(8) 0.0114(7) 0.0135(7) -0.0036(5) 0.0044(6) -0.0012(6)
C61 0.0247(8) 0.0119(7) 0.0234(8) 0.0073(6) 0.0044(6) 0.0051(6)
C62 0.0240(8) 0.0139(7) 0.0249(9) 0.0026(6) -0.0020(6) -0.0106(7)
C63 0.0141(7) 0.0242(8) 0.0297(9) 0.0085(7) 0.0143(6) 0.0046(6)
C64 0.0303(9) 0.0205(8) 0.0109(7) -0.0027(6) -0.0025(6) -0.0054(7)
C65 0.0348(9) 0.0204(8) 0.0090(7) -0.0016(6) 0.0095(6) -0.0011(7)
C66 0.0263(9) 0.0180(8) 0.0258(9) 0.0020(6) 0.0159(7) 0.0097(7)
C67 0.0371(10) 0.0225(8) 0.0082(7) -0.0005(6) 0.0089(6) 0.0026(7)
C68 0.0204(8) 0.0134(7) 0.0191(8) 0.0029(6) 0.0068(6) 0.0062(6)
C69 0.0344(9) 0.0184(8) 0.0089(7) -0.0036(6) 0.0056(6) -0.0009(7)
C70 0.0182(7) 0.0172(7) 0.0240(8) 0.0044(6) 0.0104(6) 0.0087(6)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
N1 C2A 1.365(2) . ?
N1 C3A 1.458(2) . ?
N1 C9A 1.459(2) . ?
N2 C2A 1.3602(19) . ?
N2 C8A 1.450(2) . ?
N2 C5A 1.457(2) . ?
N3 C1A 1.355(2) . ?
N3 C7A 1.458(2) . ?
N3 C10A 1.459(2) . ?
N4 C1A 1.365(2) . ?
N4 C6A 1.455(2) . ?
N4 C4A 1.456(2) . ?
C1A C2A 1.420(2) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
Cl1 C3B 1.7255(16) . ?
Cl2 C4B 1.7314(17) . ?
C1B C5B 1.381(3) . ?
C1B C3B 1.387(2) . ?
C1B H1B 0.9500 . ?
C2B C6B 1.380(3) . ?
C2B C4B 1.384(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.389(2) . ?
C5B C6B 1.384(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1S C1S 1.515(4) 3_656 ?
C1S C2S 1.522(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.518(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C1 C66 1.415(2) . ?
C1 C15 1.426(3) . ?
C1 C51 1.453(2) . ?
C2 C65 1.410(2) . ?
C2 C56 1.437(2) . ?
C2 C30 1.441(2) . ?
C3 C12 1.385(2) . ?
C3 C38 1.429(2) . ?
C3 C47 1.448(2) . ?
C4 C37 1.414(2) . ?
C4 C70 1.424(2) . ?
C4 C27 1.464(2) . ?
C5 C60 1.415(2) . ?
C5 C36 1.420(2) . ?
C5 C31 1.457(2) . ?
C6 C39 1.413(2) . ?
C6 C19 1.421(2) . ?
C6 C66 1.471(3) . ?
C7 C68 1.397(2) . ?
C7 C43 1.413(2) . ?
C7 C60 1.458(2) . ?
C8 C40 1.382(3) . ?
C8 C15 1.447(2) . ?
C8 C65 1.449(2) . ?
C9 C56 1.384(2) . ?
C9 C44 1.450(2) . ?
C9 C14 1.453(2) . ?
C10 C28 1.384(3) . ?
C10 C41 1.442(2) . ?
C10 C61 1.443(2) . ?
C11 C53 1.396(2) . ?
C11 C13 1.438(2) . ?
C11 C34 1.446(2) . ?
C12 C16 1.428(2) . ?
C12 C18 1.451(2) . ?
C13 C58 1.386(2) . ?
C13 C62 1.447(2) . ?
C14 C31 1.400(2) . ?
C14 C46 1.432(2) . ?
C15 C45 1.423(2) . ?
C16 C30 1.406(2) . ?
C16 C40 1.450(2) . ?
C17 C43 1.517(2) . ?
C17 C52 1.536(2) . ?
C17 C56 1.542(2) . ?
C17 C17 1.586(3) 3_657 ?
C18 C42 1.414(2) . ?
C18 C32 1.429(3) . ?
C19 C44 1.434(2) . ?
C19 C46 1.439(2) . ?
C20 C63 1.413(2) . ?
C20 C38 1.422(2) . ?
C20 C42 1.466(3) . ?
C21 C48 1.413(2) . ?
C21 C46 1.423(2) . ?
C21 C36 1.463(2) . ?
C22 C57 1.396(2) . ?
C22 C67 1.444(2) . ?
C22 C50 1.445(2) . ?
C23 C29 1.390(2) . ?
C23 C57 1.452(2) . ?
C23 C24 1.456(2) . ?
C24 C61 1.394(2) . ?
C24 C53 1.440(2) . ?
C25 C50 1.381(3) . ?
C25 C48 1.444(2) . ?
C25 C29 1.446(2) . ?
C26 C42 1.419(2) . ?
C26 C62 1.429(3) . ?
C26 C34 1.440(2) . ?
C27 C69 1.416(2) . ?
C27 C60 1.418(2) . ?
C28 C29 1.442(2) . ?
C28 C39 1.448(2) . ?
C30 C52 1.431(2) . ?
C31 C43 1.414(2) . ?
C32 C49 1.426(2) . ?
C32 C40 1.441(2) . ?
C33 C45 1.417(2) . ?
C33 C41 1.432(3) . ?
C33 C58 1.445(2) . ?
C34 C59 1.387(3) . ?
C35 C55 1.395(2) . ?
C35 C54 1.447(2) . ?
C35 C59 1.449(2) . ?
C36 C64 1.414(2) . ?
C37 C63 1.438(3) . ?
C37 C54 1.447(2) . ?
C38 C70 1.438(2) . ?
C39 C48 1.435(3) . ?
C41 C66 1.422(2) . ?
C44 C51 1.385(2) . ?
C45 C49 1.460(3) . ?
C47 C52 1.377(2) . ?
C47 C68 1.451(2) . ?
C49 C62 1.411(2) . ?
C50 C64 1.447(2) . ?
C51 C65 1.429(2) . ?
C53 C55 1.455(2) . ?
C54 C67 1.387(3) . ?
C55 C57 1.446(2) . ?
C58 C61 1.441(2) . ?
C59 C63 1.443(2) . ?
C64 C69 1.428(3) . ?
C67 C69 1.453(2) . ?
C68 C70 1.433(2) . ?

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
C2A N1 C3A 120.78(13) . . ?
C2A N1 C9A 121.91(14) . . ?
C3A N1 C9A 116.67(13) . . ?
C2A N2 C8A 122.15(13) . . ?
C2A N2 C5A 121.98(13) . . ?
C8A N2 C5A 115.78(13) . . ?
C1A N3 C7A 121.22(15) . . ?
C1A N3 C10A 121.97(15) . . ?
C7A N3 C10A 116.49(14) . . ?
C1A N4 C6A 120.17(13) . . ?
C1A N4 C4A 122.69(13) . . ?
C6A N4 C4A 116.38(13) . . ?
N3 C1A N4 119.10(14) . . ?
N3 C1A C2A 119.92(14) . . ?
N4 C1A C2A 120.93(13) . . ?
N2 C2A N1 119.44(14) . . ?
N2 C2A C1A 120.73(14) . . ?
N1 C2A C1A 119.82(14) . . ?
N1 C3A H3A1 109.5 . . ?
N1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
N4 C4A H4A1 109.5 . . ?
N4 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
N4 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
N2 C5A H5A1 109.5 . . ?
N2 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
N2 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
N4 C6A H6A1 109.5 . . ?
N4 C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
N4 C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N3 C7A H7A1 109.5 . . ?
N3 C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
N3 C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N2 C8A H8A1 109.5 . . ?
N2 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
N2 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N1 C9A H9A1 109.5 . . ?
N1 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
N1 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
N3 C10A H10A 109.5 . . ?
N3 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
N3 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C5B C1B C3B 119.93(16) . . ?
C5B C1B H1B 120.0 . . ?
C3B C1B H1B 120.0 . . ?
C6B C2B C4B 120.07(16) . . ?
C6B C2B H2B 120.0 . . ?
C4B C2B H2B 120.0 . . ?
C1B C3B C4B 119.94(15) . . ?
C1B C3B Cl1 119.39(13) . . ?
C4B C3B Cl1 120.65(13) . . ?
C2B C4B C3B 119.81(16) . . ?
C2B C4B Cl2 119.13(14) . . ?
C3B C4B Cl2 121.05(13) . . ?
C1B C5B C6B 120.04(17) . . ?
C1B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C2B C6B C5B 120.20(16) . . ?
C2B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C1S C1S C2S 114.2(2) 3_656 . ?
C1S C1S H1S1 108.7 3_656 . ?
C2S C1S H1S1 108.7 . . ?
C1S C1S H1S2 108.7 3_656 . ?
C2S C1S H1S2 108.7 . . ?
H1S1 C1S H1S2 107.6 . . ?
C3S C2S C1S 113.46(18) . . ?
C3S C2S H2S1 108.9 . . ?
C1S C2S H2S1 108.9 . . ?
C3S C2S H2S2 108.9 . . ?
C1S C2S H2S2 108.9 . . ?
H2S1 C2S H2S2 107.7 . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C66 C1 C15 121.61(15) . . ?
C66 C1 C51 121.26(16) . . ?
C15 C1 C51 107.95(15) . . ?
C65 C2 C56 121.18(15) . . ?
C65 C2 C30 119.98(15) . . ?
C56 C2 C30 108.54(14) . . ?
C12 C3 C38 120.07(15) . . ?
C12 C3 C47 120.60(15) . . ?
C38 C3 C47 108.56(14) . . ?
C37 C4 C70 116.42(16) . . ?
C37 C4 C27 118.80(15) . . ?
C70 C4 C27 118.12(14) . . ?
C60 C5 C36 121.71(14) . . ?
C60 C5 C31 106.87(13) . . ?
C36 C5 C31 122.22(15) . . ?
C39 C6 C19 116.47(16) . . ?
C39 C6 C66 118.28(15) . . ?
C19 C6 C66 118.81(15) . . ?
C68 C7 C43 122.89(14) . . ?
C68 C7 C60 118.71(14) . . ?
C43 C7 C60 109.16(14) . . ?
C40 C8 C15 120.02(15) . . ?
C40 C8 C65 120.26(15) . . ?
C15 C8 C65 108.58(16) . . ?
C56 C9 C44 120.51(15) . . ?
C56 C9 C14 121.48(14) . . ?
C44 C9 C14 106.83(14) . . ?
C28 C10 C41 119.28(15) . . ?
C28 C10 C61 120.29(15) . . ?
C41 C10 C61 108.27(15) . . ?
C53 C11 C13 120.16(15) . . ?
C53 C11 C34 120.52(16) . . ?
C13 C11 C34 107.23(14) . . ?
C3 C12 C16 119.54(15) . . ?
C3 C12 C18 119.81(15) . . ?
C16 C12 C18 108.40(15) . . ?
C58 C13 C11 119.99(15) . . ?
C58 C13 C62 120.08(15) . . ?
C11 C13 C62 108.26(15) . . ?
C31 C14 C46 119.94(14) . . ?
C31 C14 C9 117.34(14) . . ?
C46 C14 C9 107.93(14) . . ?
C45 C15 C1 121.37(15) . . ?
C45 C15 C8 121.37(17) . . ?
C1 C15 C8 107.68(15) . . ?
C30 C16 C12 119.34(15) . . ?
C30 C16 C40 119.77(16) . . ?
C12 C16 C40 107.20(14) . . ?
C43 C17 C52 109.70(12) . . ?
C43 C17 C56 108.91(12) . . ?
C52 C17 C56 99.79(12) . . ?
C43 C17 C17 113.68(15) . 3_657 ?
C52 C17 C17 111.32(15) . 3_657 ?
C56 C17 C17 112.55(15) . 3_657 ?
C42 C18 C32 121.32(15) . . ?
C42 C18 C12 121.15(16) . . ?
C32 C18 C12 108.21(15) . . ?
C6 C19 C44 121.22(16) . . ?
C6 C19 C46 122.16(15) . . ?
C44 C19 C46 107.36(14) . . ?
C63 C20 C38 116.24(16) . . ?
C63 C20 C42 118.45(15) . . ?
C38 C20 C42 118.64(15) . . ?
C48 C21 C46 116.88(16) . . ?
C48 C21 C36 118.88(15) . . ?
C46 C21 C36 117.40(14) . . ?
C57 C22 C67 120.19(16) . . ?
C57 C22 C50 120.30(16) . . ?
C67 C22 C50 106.82(14) . . ?
C29 C23 C57 119.32(15) . . ?
C29 C23 C24 120.12(15) . . ?
C57 C23 C24 108.06(14) . . ?
C61 C24 C53 119.80(15) . . ?
C61 C24 C23 119.29(15) . . ?
C53 C24 C23 108.07(14) . . ?
C50 C25 C48 119.94(15) . . ?
C50 C25 C29 120.14(16) . . ?
C48 C25 C29 108.87(15) . . ?
C42 C26 C62 122.09(15) . . ?
C42 C26 C34 121.01(16) . . ?
C62 C26 C34 107.96(14) . . ?
C69 C27 C60 115.94(15) . . ?
C69 C27 C4 118.78(15) . . ?
C60 C27 C4 118.40(14) . . ?
C10 C28 C29 120.10(15) . . ?
C10 C28 C39 120.84(15) . . ?
C29 C28 C39 108.23(15) . . ?
C23 C29 C28 120.03(16) . . ?
C23 C29 C25 120.58(16) . . ?
C28 C29 C25 107.12(14) . . ?
C16 C30 C52 121.19(15) . . ?
C16 C30 C2 119.86(15) . . ?
C52 C30 C2 108.63(14) . . ?
C14 C31 C43 123.11(14) . . ?
C14 C31 C5 118.24(14) . . ?
C43 C31 C5 109.47(14) . . ?
C49 C32 C18 121.62(15) . . ?
C49 C32 C40 121.41(17) . . ?
C18 C32 C40 107.51(15) . . ?
C45 C33 C41 121.42(15) . . ?
C45 C33 C58 121.21(16) . . ?
C41 C33 C58 107.73(15) . . ?
C59 C34 C26 119.70(15) . . ?
C59 C34 C11 120.32(16) . . ?
C26 C34 C11 108.44(15) . . ?
C55 C35 C54 120.36(16) . . ?
C55 C35 C59 120.49(16) . . ?
C54 C35 C59 106.88(14) . . ?
C64 C36 C5 115.89(15) . . ?
C64 C36 C21 118.67(15) . . ?
C5 C36 C21 118.96(14) . . ?
C4 C37 C63 122.00(15) . . ?
C4 C37 C54 121.30(16) . . ?
C63 C37 C54 107.74(15) . . ?
C20 C38 C3 121.48(16) . . ?
C20 C38 C70 121.99(15) . . ?
C3 C38 C70 107.63(14) . . ?
C6 C39 C48 120.35(15) . . ?
C6 C39 C28 121.06(16) . . ?
C48 C39 C28 108.34(15) . . ?
C8 C40 C32 119.83(15) . . ?
C8 C40 C16 120.38(15) . . ?
C32 C40 C16 108.66(15) . . ?
C66 C41 C33 121.28(16) . . ?
C66 C41 C10 121.23(16) . . ?
C33 C41 C10 108.22(14) . . ?
C18 C42 C26 115.58(16) . . ?
C18 C42 C20 118.52(15) . . ?
C26 C42 C20 119.08(15) . . ?
C7 C43 C31 106.95(13) . . ?
C7 C43 C17 121.81(14) . . ?
C31 C43 C17 122.69(14) . . ?
C51 C44 C19 120.35(15) . . ?
C51 C44 C9 120.55(15) . . ?
C19 C44 C9 108.93(14) . . ?
C33 C45 C15 115.84(16) . . ?
C33 C45 C49 118.83(15) . . ?
C15 C45 C49 118.39(15) . . ?
C21 C46 C14 122.80(15) . . ?
C21 C46 C19 119.63(15) . . ?
C14 C46 C19 108.92(14) . . ?
C52 C47 C3 120.33(15) . . ?
C52 C47 C68 121.05(14) . . ?
C3 C47 C68 107.37(14) . . ?
C21 C48 C39 122.03(15) . . ?
C21 C48 C25 121.19(16) . . ?
C39 C48 C25 107.42(15) . . ?
C62 C49 C32 115.74(16) . . ?
C62 C49 C45 118.91(15) . . ?
C32 C49 C45 118.74(15) . . ?
C25 C50 C22 119.85(16) . . ?
C25 C50 C64 119.94(15) . . ?
C22 C50 C64 108.59(15) . . ?
C44 C51 C65 119.65(15) . . ?
C44 C51 C1 119.66(16) . . ?
C65 C51 C1 108.77(15) . . ?
C47 C52 C30 118.86(14) . . ?
C47 C52 C17 123.26(14) . . ?
C30 C52 C17 110.44(13) . . ?
C11 C53 C24 119.86(15) . . ?
C11 C53 C55 119.21(15) . . ?
C24 C53 C55 107.88(14) . . ?
C67 C54 C37 120.07(15) . . ?
C67 C54 C35 119.74(15) . . ?
C37 C54 C35 108.70(15) . . ?
C35 C55 C57 119.79(15) . . ?
C35 C55 C53 119.91(15) . . ?
C57 C55 C53 108.38(14) . . ?
C9 C56 C2 118.53(14) . . ?
C9 C56 C17 123.58(14) . . ?
C2 C56 C17 110.08(14) . . ?
C22 C57 C55 119.71(15) . . ?
C22 C57 C23 119.80(15) . . ?
C55 C57 C23 107.61(15) . . ?
C13 C58 C61 120.12(15) . . ?
C13 C58 C33 119.64(15) . . ?
C61 C58 C33 108.50(15) . . ?
C34 C59 C63 120.31(16) . . ?
C34 C59 C35 119.55(15) . . ?
C63 C59 C35 108.61(15) . . ?
C5 C60 C27 121.29(15) . . ?
C5 C60 C7 107.33(13) . . ?
C27 C60 C7 122.18(15) . . ?
C24 C61 C58 120.07(15) . . ?
C24 C61 C10 120.17(15) . . ?
C58 C61 C10 107.27(14) . . ?
C49 C62 C26 121.08(15) . . ?
C49 C62 C13 121.07(16) . . ?
C26 C62 C13 108.10(15) . . ?
C20 C63 C37 120.70(15) . . ?
C20 C63 C59 121.20(16) . . ?
C37 C63 C59 108.06(15) . . ?
C36 C64 C69 121.14(15) . . ?
C36 C64 C50 121.15(16) . . ?
C69 C64 C50 108.25(15) . . ?
C2 C65 C51 119.42(15) . . ?
C2 C65 C8 119.67(16) . . ?
C51 C65 C8 106.98(14) . . ?
C1 C66 C41 115.89(16) . . ?
C1 C66 C6 118.43(15) . . ?
C41 C66 C6 119.11(15) . . ?
C54 C67 C22 120.21(16) . . ?
C54 C67 C69 119.50(15) . . ?
C22 C67 C69 108.72(15) . . ?
C7 C68 C70 119.75(14) . . ?
C7 C68 C47 118.09(14) . . ?
C70 C68 C47 107.48(14) . . ?
C27 C69 C64 121.46(15) . . ?
C27 C69 C67 121.28(16) . . ?
C64 C69 C67 107.59(15) . . ?
C4 C70 C68 122.36(15) . . ?
C4 C70 C38 120.24(14) . . ?
C68 C70 C38 108.94(14) . . ?

_diffrn_measured_fraction_theta_max 0.870
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.058


# Attachment 'C70_TDAE_C6H4Cl2.cif'

data_C70_TDAE_C6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 758064'
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
SHELXL-97
;
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C70), 2(C10 H24 N4), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C172 H56 Cl4 N8'
_chemical_formula_weight         2376.05

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   16.919(1)
_cell_length_b                   17.141(1)
_cell_length_c                   18.257(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.19(1)
_cell_angle_gamma                90.00
_cell_volume                     4969.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    17212
_cell_measurement_theta_min      3.0562
_cell_measurement_theta_max      30.7561

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_min  0.81974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35140
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         28.70
_reflns_number_total             12473
_reflns_number_gt                10105
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+1.5352P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12473
_refine_ls_number_parameters     879
_refine_ls_number_restraints     440
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.010
_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
C1 C 0.39408(8) 0.23216(8) 0.35055(9) 0.0139(3) Uani 1 1 d U . .
C2 C 0.39209(8) 0.16316(8) 0.31018(8) 0.0133(3) Uani 1 1 d U . .
C3 C 0.16548(8) -0.07267(8) 0.39545(9) 0.0141(3) Uani 1 1 d U . .
C4 C 0.38722(8) -0.03463(8) 0.43426(8) 0.0128(2) Uani 1 1 d U . .
C5 C 0.32010(8) 0.14420(8) 0.24340(8) 0.0133(2) Uani 1 1 d U . .
C6 C 0.42820(8) 0.23238(8) 0.43370(9) 0.0145(3) Uani 1 1 d U . .
C7 C 0.25162(8) 0.19645(8) 0.21468(8) 0.0141(3) Uani 1 1 d U . .
C8 C 0.42547(8) 0.09194(8) 0.35148(8) 0.0125(2) Uani 1 1 d U . .
C9 C 0.03296(8) 0.14201(8) 0.16168(8) 0.0153(3) Uani 1 1 d U . .
C10 C 0.17500(9) 0.30282(8) 0.25430(9) 0.0161(3) Uani 1 1 d U . .
C11 C 0.22851(9) 0.05285(8) 0.57017(8) 0.0152(3) Uani 1 1 d U . .
C12 C 0.10657(8) 0.23392(8) 0.49924(9) 0.0159(3) Uani 1 1 d U . .
C13 C 0.20431(8) -0.03485(8) 0.25729(8) 0.0135(3) Uani 1 1 d U . .
C14 C 0.15437(8) -0.04043(8) 0.46553(9) 0.0143(3) Uani 1 1 d U . .
C15 C 0.22763(8) -0.01806(8) 0.52826(8) 0.0146(3) Uani 1 1 d U . .
C16 C 0.42779(8) 0.06025(8) 0.54436(8) 0.0135(3) Uani 1 1 d U . .
C17 C 0.01484(8) 0.12125(8) 0.45176(9) 0.0156(3) Uani 1 1 d U . .
C18 C 0.25269(8) 0.26924(8) 0.25725(9) 0.0150(3) Uani 1 1 d U . .
C19 C 0.35744(8) 0.26496(8) 0.52673(9) 0.0158(3) Uani 1 1 d U . .
C20 C 0.07747(8) 0.32189(8) 0.31676(9) 0.0162(3) Uani 1 1 d U . .
C21 C -0.00327(8) 0.24446(8) 0.37947(9) 0.0161(3) Uani 1 1 d U . .
C22 C 0.01257(8) 0.00666(8) 0.38336(9) 0.0152(3) Uani 1 1 d U . .
C24 C 0.02238(8) -0.02439(8) 0.31723(9) 0.0149(3) Uani 1 1 d U . .
C26 C 0.05894(8) 0.30331(8) 0.38290(9) 0.0163(3) Uani 1 1 d U . .
C27 C 0.37600(8) 0.28391(8) 0.46076(9) 0.0153(3) Uani 1 1 d U . .
C28 C 0.21057(9) 0.31445(8) 0.46521(9) 0.0159(3) Uani 1 1 d U . .
C29 C 0.32550(8) 0.16338(9) 0.59558(8) 0.0153(3) Uani 1 1 d U . .
C30 C 0.25376(9) 0.21499(9) 0.56980(8) 0.0158(3) Uani 1 1 d U . .
C31 C 0.23003(9) 0.33444(8) 0.39514(9) 0.0159(3) Uani 1 1 d U . .
C32 C 0.35288(8) -0.03092(8) 0.35206(8) 0.0128(2) Uani 1 1 d U . .
C33 C 0.09551(8) 0.26998(8) 0.20596(9) 0.0160(3) Uani 1 1 d U . .
C35 C 0.22505(8) 0.02936(8) 0.21404(8) 0.0134(3) Uani 1 1 d U . .
C36 C 0.15719(8) 0.10253(8) 0.55078(8) 0.0151(3) Uani 1 1 d U . .
C37 C 0.03464(8) 0.28233(8) 0.24413(9) 0.0160(3) Uani 1 1 d U . .
C38 C 0.32225(8) 0.28416(8) 0.32562(9) 0.0147(3) Uani 1 1 d U . .
C39 C 0.07351(8) 0.06745(8) 0.16608(8) 0.0151(3) Uani 1 1 d U . .
C40 C 0.16014(8) 0.08066(8) 0.17191(8) 0.0139(3) Uani 1 1 d U . .
C41 C 0.07966(8) 0.00092(8) 0.45730(9) 0.0151(3) Uani 1 1 d U . .
C42 C 0.11994(8) -0.04343(8) 0.25450(8) 0.0140(3) Uani 1 1 d U . .
C43 C 0.45918(8) 0.09170(8) 0.43176(8) 0.0130(2) Uani 1 1 d U . .
C44 C 0.24815(8) -0.08009(7) 0.39354(8) 0.0134(3) Uani 1 1 d U . .
C46 C 0.37254(8) 0.02853(8) 0.30882(8) 0.0130(2) Uani 1 1 d U . .
C47 C 0.39013(8) 0.19436(8) 0.56942(8) 0.0152(3) Uani 1 1 d U . .
C48 C 0.16400(8) 0.33514(8) 0.32232(9) 0.0162(3) Uani 1 1 d U . .
C49 C 0.30795(8) 0.06117(8) 0.24356(8) 0.0131(2) Uani 1 1 d U . .
C50 C 0.17295(8) 0.16321(8) 0.17160(8) 0.0145(3) Uani 1 1 d U . .
C51 C -0.05740(8) 0.12237(8) 0.31006(9) 0.0151(3) Uani 1 1 d U . .
C52 C 0.02686(8) 0.20132(8) 0.45162(9) 0.0162(3) Uani 1 1 d U . .
C53 C 0.09517(8) 0.20129(8) 0.16598(8) 0.0155(3) Uani 1 1 d U . .
C54 C -0.00738(8) 0.01785(8) 0.24472(9) 0.0152(3) Uani 1 1 d U . .
C55 C 0.43845(8) 0.14296(8) 0.54223(8) 0.0143(3) Uani 1 1 d U . .
C56 C 0.26717(8) -0.06152(8) 0.32579(8) 0.0128(2) Uani 1 1 d U . .
C57 C -0.02874(8) 0.08125(8) 0.37980(9) 0.0151(3) Uani 1 1 d U . .
C58 C 0.32242(8) -0.06102(8) 0.46052(8) 0.0133(2) Uani 1 1 d U . .
C59 C 0.31143(8) 0.31644(8) 0.39368(9) 0.0156(3) Uani 1 1 d U . .
C60 C 0.45775(8) 0.16236(8) 0.47327(8) 0.0136(3) Uani 1 1 d U . .
C61 C -0.04644(8) 0.09014(8) 0.24100(9) 0.0151(3) Uani 1 1 d U . .
C62 C 0.05367(8) 0.00652(8) 0.20643(8) 0.0146(3) Uani 1 1 d U . .
C63 C 0.31248(8) 0.08382(9) 0.59442(8) 0.0152(3) Uani 1 1 d U . .
C64 C 0.36453(8) 0.03132(8) 0.56855(8) 0.0143(3) Uani 1 1 d U . .
C65 C 0.45559(8) 0.02050(8) 0.48167(8) 0.0127(2) Uani 1 1 d U . .
C66 C 0.27354(8) 0.27811(8) 0.52789(9) 0.0156(3) Uani 1 1 d U . .
C67 C 0.08068(8) 0.07146(8) 0.49984(9) 0.0152(3) Uani 1 1 d U . .
C68 C 0.31110(8) -0.03248(8) 0.52794(8) 0.0145(3) Uani 1 1 d U . .
C69 C 0.12638(9) 0.29715(8) 0.45731(9) 0.0159(3) Uani 1 1 d U . .
C70 C -0.04487(8) 0.20625(8) 0.30946(9) 0.0154(3) Uani 1 1 d U . .
C72 C -0.02607(8) 0.15354(8) 0.19837(8) 0.0155(3) Uani 1 1 d U . .
C74 C 0.10074(8) -0.06248(8) 0.32276(9) 0.0142(3) Uani 1 1 d U . .
C76 C 0.17071(8) 0.18671(8) 0.55042(8) 0.0152(3) Uani 1 1 d U . .
C81 C -0.02568(8) 0.22560(8) 0.24052(9) 0.0162(3) Uani 1 1 d U . .
N1 N 0.32773(8) -0.05955(7) 0.04189(8) 0.0205(3) Uani 1 1 d U . .
N2 N 0.18456(8) -0.07111(7) 0.02493(8) 0.0190(3) Uani 1 1 d U . .
N3 N 0.35105(7) -0.19776(7) 0.13756(8) 0.0189(3) Uani 1 1 d U . .
N4 N 0.21866(7) -0.23643(7) 0.05446(8) 0.0177(2) Uani 1 1 d U . .
C201 C 0.26304(9) -0.10306(8) 0.04894(9) 0.0163(3) Uani 1 1 d U . .
C202 C 0.27740(8) -0.17928(8) 0.08023(9) 0.0158(3) Uani 1 1 d U . .
C203 C 0.33385(10) 0.02406(9) 0.05578(10) 0.0257(3) Uani 1 1 d U . .
H20A H 0.2872 0.0413 0.0721 0.038 Uiso 1 1 calc R . .
H20B H 0.3310 0.0512 0.0077 0.038 Uiso 1 1 calc R . .
H20C H 0.3875 0.0361 0.0969 0.038 Uiso 1 1 calc R . .
C204 C 0.15611(11) -0.01756(9) -0.04084(10) 0.0277(4) Uani 1 1 d U . .
H20D H 0.1978 -0.0158 -0.0670 0.042 Uiso 1 1 calc R . .
H20E H 0.1494 0.0347 -0.0221 0.042 Uiso 1 1 calc R . .
H20F H 0.1020 -0.0355 -0.0777 0.042 Uiso 1 1 calc R . .
C205 C 0.39121(10) -0.27271(9) 0.13790(11) 0.0256(3) Uani 1 1 d U . .
H20G H 0.3811 -0.3069 0.1768 0.038 Uiso 1 1 calc R . .
H20H H 0.4519 -0.2651 0.1509 0.038 Uiso 1 1 calc R . .
H20I H 0.3676 -0.2967 0.0862 0.038 Uiso 1 1 calc R . .
C206 C 0.20951(10) -0.29673(9) 0.10719(10) 0.0233(3) Uani 1 1 d U . .
H20J H 0.2412 -0.3432 0.1026 0.035 Uiso 1 1 calc R . .
H20K H 0.1498 -0.3102 0.0935 0.035 Uiso 1 1 calc R . .
H20L H 0.2313 -0.2774 0.1610 0.035 Uiso 1 1 calc R . .
C207 C 0.39860(10) -0.09479(10) 0.02627(11) 0.0264(3) Uani 1 1 d U . .
H20M H 0.4487 -0.0929 0.0736 0.040 Uiso 1 1 calc R . .
H20N H 0.4095 -0.0660 -0.0156 0.040 Uiso 1 1 calc R . .
H20O H 0.3853 -0.1492 0.0103 0.040 Uiso 1 1 calc R . .
C208 C 0.12047(9) -0.09437(9) 0.05718(10) 0.0225(3) Uani 1 1 d U . .
H20P H 0.0805 -0.1300 0.0209 0.034 Uiso 1 1 calc R . .
H20Q H 0.0905 -0.0480 0.0651 0.034 Uiso 1 1 calc R . .
H20R H 0.1473 -0.1207 0.1073 0.034 Uiso 1 1 calc R . .
C209 C 0.39469(11) -0.14300(10) 0.19905(10) 0.0266(3) Uani 1 1 d U . .
H20S H 0.3624 -0.0944 0.1918 0.040 Uiso 1 1 calc R . .
H20T H 0.4507 -0.1320 0.1969 0.040 Uiso 1 1 calc R . .
H20U H 0.4004 -0.1657 0.2499 0.040 Uiso 1 1 calc R . .
C210 C 0.16528(10) -0.24285(9) -0.02674(10) 0.0238(3) Uani 1 1 d U . .
H21A H 0.1715 -0.1959 -0.0550 0.036 Uiso 1 1 calc R . .
H21B H 0.1064 -0.2482 -0.0302 0.036 Uiso 1 1 calc R . .
H21C H 0.1819 -0.2888 -0.0500 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.25557(10) -0.49769(7) 0.27014(10) 0.0338(3) Uani 0.750(2) 1 d PDU A 1
Cl2 Cl 0.44496(4) -0.47295(5) 0.27785(4) 0.0519(3) Uani 0.750(2) 1 d PDU A 1
C1S C 0.30899(8) -0.41266(7) 0.30413(8) 0.0193(4) Uani 0.750(2) 1 d PGDU A 1
C2S C 0.39260(8) -0.40256(8) 0.31042(9) 0.0273(5) Uani 0.750(2) 1 d PGDU A 1
C3S C 0.43367(7) -0.33291(10) 0.33917(10) 0.0326(5) Uani 0.750(2) 1 d PGDU A 1
H3S H 0.4908 -0.3260 0.3435 0.039 Uiso 0.750(2) 1 calc PR A 1
C4S C 0.39113(11) -0.27335(8) 0.36163(11) 0.0363(6) Uani 0.750(2) 1 d PGDU A 1
H4S H 0.4192 -0.2257 0.3813 0.044 Uiso 0.750(2) 1 calc PR A 1
C5S C 0.30752(11) -0.28344(8) 0.35534(11) 0.0294(6) Uani 0.750(2) 1 d PGDU A 1
H5S H 0.2784 -0.2427 0.3707 0.035 Uiso 0.750(2) 1 calc PR A 1
C6S C 0.26645(7) -0.35310(9) 0.32659(10) 0.0223(5) Uani 0.750(2) 1 d PGDU A 1
H6S H 0.2093 -0.3600 0.3223 0.027 Uiso 0.750(2) 1 calc PR A 1
Cl3 Cl 0.2660(2) -0.3174(3) 0.3411(2) 0.0284(9) Uani 0.1252(10) 1 d PDU A 2
Cl4 Cl 0.2424(5) -0.4904(5) 0.2721(8) 0.057(4) Uani 0.1252(10) 1 d PDU A 2
C7S C 0.3456(3) -0.3655(4) 0.3220(6) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 2
C8S C 0.3351(4) -0.4401(4) 0.2902(6) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 2
C9S C 0.4012(5) -0.4764(4) 0.2750(6) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 2
H9S H 0.3940 -0.5274 0.2532 0.048 Uiso 0.1252(10) 1 calc PR A 2
C10S C 0.4779(5) -0.4381(5) 0.2915(6) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 2
H10S H 0.5230 -0.4629 0.2811 0.048 Uiso 0.1252(10) 1 calc PR A 2
C11S C 0.4884(4) -0.3635(6) 0.3233(7) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 2
H11S H 0.5407 -0.3374 0.3346 0.048 Uiso 0.1252(10) 1 calc PR A 2
C12S C 0.4222(4) -0.3272(4) 0.3386(7) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 2
H12S H 0.4294 -0.2762 0.3603 0.048 Uiso 0.1252(10) 1 calc PR A 2
Cl5 Cl 0.4947(3) -0.3441(4) 0.3271(4) 0.086(2) Uani 0.1252(10) 1 d PDU A 3
Cl6 Cl 0.3379(6) -0.2632(3) 0.3559(6) 0.110(4) Uani 0.1252(10) 1 d PDU A 3
C21S C 0.4008(4) -0.3919(4) 0.3089(6) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 3
C22S C 0.3336(4) -0.3581(4) 0.3243(6) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 3
C23S C 0.2598(4) -0.4001(5) 0.3114(6) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 3
H23S H 0.2138 -0.3770 0.3220 0.048 Uiso 0.1252(10) 1 calc PR A 3
C24S C 0.2532(5) -0.4760(5) 0.2831(6) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 3
H24S H 0.2028 -0.5048 0.2743 0.048 Uiso 0.1252(10) 1 calc PR A 3
C25S C 0.3205(5) -0.5099(4) 0.2677(6) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 3
H25S H 0.3160 -0.5617 0.2484 0.048 Uiso 0.1252(10) 1 calc PR A 3
C26S C 0.3943(5) -0.4678(4) 0.2806(5) 0.0398(12) Uiso 0.1252(10) 1 d PGDU A 3
H26S H 0.4403 -0.4909 0.2701 0.048 Uiso 0.1252(10) 1 calc PRD A 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0115(5) 0.0135(6) 0.0176(7) 0.0023(5) 0.0060(5) -0.0035(4)
C2 0.0109(5) 0.0164(6) 0.0141(7) 0.0026(5) 0.0063(5) -0.0008(5)
C3 0.0148(6) 0.0075(6) 0.0201(7) 0.0028(5) 0.0061(5) -0.0011(4)
C4 0.0112(5) 0.0097(6) 0.0163(6) -0.0006(5) 0.0029(5) 0.0036(4)
C5 0.0135(6) 0.0174(6) 0.0106(6) 0.0020(5) 0.0064(5) -0.0003(5)
C6 0.0104(6) 0.0142(6) 0.0175(7) -0.0028(5) 0.0033(5) -0.0042(4)
C7 0.0149(6) 0.0166(6) 0.0118(7) 0.0053(5) 0.0058(5) -0.0006(5)
C8 0.0102(5) 0.0142(6) 0.0150(6) -0.0006(5) 0.0067(5) 0.0001(4)
C9 0.0131(6) 0.0185(6) 0.0103(7) 0.0018(5) -0.0012(5) 0.0014(5)
C10 0.0175(6) 0.0109(6) 0.0190(7) 0.0071(5) 0.0051(5) 0.0011(5)
C11 0.0174(6) 0.0196(7) 0.0101(6) 0.0041(5) 0.0066(5) 0.0020(5)
C12 0.0158(6) 0.0178(7) 0.0166(7) -0.0046(5) 0.0087(5) 0.0038(5)
C13 0.0140(6) 0.0118(6) 0.0141(7) -0.0050(5) 0.0040(5) 0.0000(5)
C14 0.0155(6) 0.0109(6) 0.0176(7) 0.0053(5) 0.0072(5) -0.0006(5)
C15 0.0163(6) 0.0143(6) 0.0144(7) 0.0067(5) 0.0069(5) 0.0023(5)
C16 0.0111(5) 0.0166(6) 0.0097(6) 0.0002(5) -0.0005(5) 0.0032(5)
C17 0.0114(6) 0.0207(6) 0.0180(7) 0.0010(5) 0.0094(5) 0.0013(5)
C18 0.0162(6) 0.0124(6) 0.0176(7) 0.0066(5) 0.0073(5) -0.0010(5)
C19 0.0146(6) 0.0133(6) 0.0171(7) -0.0071(5) 0.0026(5) -0.0018(5)
C20 0.0158(6) 0.0083(6) 0.0227(7) 0.0024(5) 0.0045(5) 0.0047(5)
C21 0.0125(6) 0.0150(6) 0.0221(7) -0.0005(5) 0.0076(5) 0.0053(5)
C22 0.0112(6) 0.0137(6) 0.0220(7) 0.0027(5) 0.0072(5) -0.0031(5)
C24 0.0107(5) 0.0112(6) 0.0216(7) -0.0009(5) 0.0041(5) -0.0044(4)
C26 0.0147(6) 0.0114(6) 0.0228(7) -0.0019(5) 0.0063(5) 0.0051(5)
C27 0.0129(6) 0.0101(6) 0.0209(7) -0.0037(5) 0.0034(5) -0.0038(4)
C28 0.0176(6) 0.0095(6) 0.0203(7) -0.0061(5) 0.0060(5) 0.0005(5)
C29 0.0159(6) 0.0206(6) 0.0078(6) -0.0042(5) 0.0018(5) 0.0017(5)
C30 0.0177(6) 0.0187(7) 0.0108(7) -0.0057(5) 0.0048(5) 0.0024(5)
C31 0.0181(6) 0.0070(6) 0.0223(7) -0.0018(5) 0.0065(5) 0.0000(5)
C32 0.0111(5) 0.0112(6) 0.0157(6) -0.0025(5) 0.0041(5) 0.0040(4)
C33 0.0160(6) 0.0147(6) 0.0155(7) 0.0073(5) 0.0029(5) 0.0027(5)
C35 0.0135(5) 0.0162(6) 0.0103(6) -0.0037(5) 0.0036(5) 0.0001(5)
C36 0.0166(6) 0.0201(6) 0.0114(7) 0.0020(5) 0.0086(5) 0.0028(5)
C37 0.0146(6) 0.0123(6) 0.0184(7) 0.0060(5) 0.0023(5) 0.0054(5)
C38 0.0148(6) 0.0099(6) 0.0197(7) 0.0044(5) 0.0065(5) -0.0024(4)
C39 0.0129(6) 0.0193(6) 0.0101(7) -0.0028(5) 0.0001(5) 0.0003(5)
C40 0.0149(6) 0.0195(6) 0.0067(6) -0.0011(5) 0.0030(5) -0.0001(5)
C41 0.0143(6) 0.0151(6) 0.0184(7) 0.0043(5) 0.0089(5) -0.0024(5)
C42 0.0136(6) 0.0113(6) 0.0148(7) -0.0050(5) 0.0021(5) -0.0023(4)
C43 0.0075(5) 0.0151(6) 0.0157(6) -0.0008(5) 0.0030(5) 0.0009(4)
C44 0.0141(6) 0.0066(6) 0.0182(7) 0.0003(5) 0.0038(5) 0.0011(4)
C46 0.0115(5) 0.0161(6) 0.0120(6) -0.0028(5) 0.0048(5) 0.0020(4)
C47 0.0132(6) 0.0179(7) 0.0116(7) -0.0057(5) 0.0004(5) -0.0007(5)
C48 0.0164(6) 0.0073(6) 0.0241(7) 0.0034(5) 0.0062(5) 0.0016(5)
C49 0.0130(5) 0.0174(6) 0.0103(6) -0.0022(5) 0.0058(5) 0.0006(5)
C50 0.0149(6) 0.0194(6) 0.0087(6) 0.0039(5) 0.0032(5) 0.0013(5)
C51 0.0079(5) 0.0167(6) 0.0202(7) 0.0004(5) 0.0041(5) 0.0008(5)
C52 0.0128(6) 0.0189(6) 0.0193(7) -0.0018(5) 0.0084(5) 0.0038(5)
C53 0.0150(6) 0.0198(7) 0.0098(7) 0.0059(5) 0.0019(5) 0.0024(5)
C54 0.0101(6) 0.0148(6) 0.0177(7) -0.0032(5) 0.0012(5) -0.0040(4)
C55 0.0097(5) 0.0165(6) 0.0132(6) -0.0022(5) -0.0004(5) 0.0008(5)
C56 0.0128(5) 0.0089(6) 0.0162(6) -0.0028(5) 0.0042(5) 0.0011(4)
C57 0.0097(5) 0.0175(6) 0.0201(7) 0.0013(5) 0.0077(5) -0.0006(5)
C58 0.0132(5) 0.0088(6) 0.0159(6) 0.0032(5) 0.0024(5) 0.0034(4)
C59 0.0152(6) 0.0083(6) 0.0223(7) -0.0007(5) 0.0050(5) -0.0032(4)
C60 0.0076(5) 0.0154(6) 0.0158(7) -0.0025(5) 0.0014(5) -0.0023(4)
C61 0.0072(5) 0.0182(6) 0.0172(7) -0.0001(5) 0.0006(5) -0.0007(4)
C62 0.0121(6) 0.0147(6) 0.0134(7) -0.0048(5) -0.0003(5) -0.0019(5)
C63 0.0159(6) 0.0213(6) 0.0080(6) 0.0015(5) 0.0036(5) 0.0035(5)
C64 0.0146(6) 0.0174(6) 0.0090(6) 0.0033(5) 0.0015(5) 0.0039(5)
C65 0.0092(5) 0.0142(6) 0.0131(6) -0.0008(5) 0.0018(5) 0.0025(4)
C66 0.0160(6) 0.0135(6) 0.0166(7) -0.0078(5) 0.0045(5) -0.0001(5)
C67 0.0147(6) 0.0192(6) 0.0157(7) 0.0033(5) 0.0102(5) 0.0012(5)
C68 0.0148(6) 0.0131(6) 0.0148(7) 0.0061(5) 0.0042(5) 0.0031(5)
C69 0.0174(6) 0.0117(6) 0.0191(7) -0.0047(5) 0.0070(5) 0.0036(5)
C70 0.0087(5) 0.0157(6) 0.0211(7) 0.0013(5) 0.0041(5) 0.0034(5)
C72 0.0100(5) 0.0185(6) 0.0141(7) 0.0021(5) -0.0009(5) 0.0018(5)
C74 0.0126(6) 0.0084(6) 0.0209(7) -0.0019(5) 0.0048(5) -0.0027(4)
C76 0.0166(6) 0.0199(6) 0.0111(7) -0.0032(5) 0.0072(5) 0.0028(5)
C81 0.0118(6) 0.0161(6) 0.0180(7) 0.0039(5) 0.0015(5) 0.0054(5)
N1 0.0230(6) 0.0154(6) 0.0227(7) 0.0009(5) 0.0074(5) -0.0029(5)
N2 0.0200(6) 0.0135(6) 0.0202(7) -0.0003(5) 0.0029(5) 0.0020(4)
N3 0.0174(6) 0.0162(6) 0.0211(7) -0.0004(5) 0.0039(5) 0.0013(4)
N4 0.0181(5) 0.0124(6) 0.0220(7) -0.0001(5) 0.0061(5) -0.0008(4)
C201 0.0188(6) 0.0131(6) 0.0157(7) -0.0022(5) 0.0045(5) -0.0009(5)
C202 0.0162(6) 0.0137(6) 0.0181(7) -0.0005(5) 0.0068(5) 0.0004(5)
C203 0.0277(8) 0.0160(7) 0.0280(9) 0.0021(6) 0.0029(7) -0.0063(6)
C204 0.0271(8) 0.0188(8) 0.0264(9) 0.0042(6) -0.0047(6) -0.0003(6)
C205 0.0191(7) 0.0225(8) 0.0347(10) 0.0029(7) 0.0086(6) 0.0079(6)
C206 0.0232(7) 0.0167(7) 0.0335(9) 0.0028(6) 0.0144(6) -0.0020(6)
C207 0.0251(7) 0.0293(8) 0.0273(9) -0.0007(7) 0.0120(7) -0.0040(6)
C208 0.0204(7) 0.0204(7) 0.0260(9) -0.0071(6) 0.0070(6) 0.0024(6)
C209 0.0299(8) 0.0250(8) 0.0188(8) -0.0015(6) 0.0008(6) -0.0028(6)
C210 0.0253(7) 0.0182(7) 0.0243(8) -0.0074(6) 0.0040(6) -0.0024(6)
Cl1 0.0437(7) 0.0164(4) 0.0369(6) -0.0062(3) 0.0084(5) -0.0093(3)
Cl2 0.0318(4) 0.0852(6) 0.0359(4) -0.0099(4) 0.0082(3) 0.0234(3)
C1S 0.0185(8) 0.0190(9) 0.0145(10) 0.0024(7) -0.0017(7) -0.0051(7)
C2S 0.0205(9) 0.0414(12) 0.0167(11) 0.0003(9) 0.0023(8) 0.0001(8)
C3S 0.0229(10) 0.0588(14) 0.0141(11) -0.0017(10) 0.0039(8) -0.0209(9)
C4S 0.0482(14) 0.0349(14) 0.0207(13) -0.0063(10) 0.0055(11) -0.0276(11)
C5S 0.0430(14) 0.0187(13) 0.0233(14) 0.0000(11) 0.0074(12) -0.0038(11)
C6S 0.0193(10) 0.0204(12) 0.0212(13) -0.0022(10) -0.0005(8) -0.0055(9)
Cl3 0.0238(16) 0.034(2) 0.028(2) -0.0072(17) 0.0105(14) 0.0054(16)
Cl4 0.020(2) 0.078(7) 0.063(6) 0.004(5) 0.000(3) -0.024(3)
Cl5 0.048(3) 0.112(6) 0.079(4) 0.033(4) -0.001(3) -0.009(3)
Cl6 0.219(13) 0.051(4) 0.095(7) 0.023(4) 0.097(8) 0.030(6)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.388(2) . ?
C1 C6 1.426(2) . ?
C1 C38 1.4480(18) . ?
C2 C5 1.4320(19) . ?
C2 C8 1.4435(19) . ?
C3 C74 1.410(2) . ?
C3 C44 1.4169(18) . ?
C3 C14 1.464(2) . ?
C4 C32 1.411(2) . ?
C4 C58 1.4140(18) . ?
C4 C65 1.5130(18) . ?
C5 C7 1.4142(19) . ?
C5 C49 1.4382(19) . ?
C6 C60 1.4010(19) . ?
C6 C27 1.4510(19) . ?
C7 C50 1.4115(19) . ?
C7 C18 1.467(2) . ?
C8 C43 1.377(2) . ?
C8 C46 1.4521(19) . ?
C9 C72 1.3954(19) . ?
C9 C39 1.440(2) . ?
C9 C53 1.4455(19) . ?
C10 C18 1.4189(19) . ?
C10 C48 1.429(2) . ?
C10 C33 1.4439(19) . ?
C11 C36 1.4185(19) . ?
C11 C15 1.434(2) . ?
C11 C63 1.4360(19) . ?
C12 C76 1.4161(19) . ?
C12 C69 1.432(2) . ?
C12 C52 1.4414(19) . ?
C13 C56 1.4092(19) . ?
C13 C42 1.4184(18) . ?
C13 C35 1.466(2) . ?
C14 C41 1.4112(19) . ?
C14 C15 1.419(2) . ?
C15 C68 1.4357(18) . ?
C16 C64 1.3831(19) . ?
C16 C55 1.431(2) . ?
C16 C65 1.5385(19) . ?
C17 C52 1.388(2) . ?
C17 C67 1.4371(19) . ?
C17 C57 1.439(2) . ?
C18 C38 1.412(2) . ?
C19 C27 1.384(2) . ?
C19 C47 1.442(2) . ?
C19 C66 1.4446(18) . ?
C20 C26 1.385(2) . ?
C20 C37 1.442(2) . ?
C20 C48 1.4500(18) . ?
C21 C70 1.392(2) . ?
C21 C52 1.442(2) . ?
C21 C26 1.444(2) . ?
C22 C24 1.381(2) . ?
C22 C41 1.436(2) . ?
C22 C57 1.4478(19) . ?
C24 C54 1.439(2) . ?
C24 C74 1.4497(18) . ?
C26 C69 1.445(2) . ?
C27 C59 1.442(2) . ?
C28 C66 1.411(2) . ?
C28 C69 1.4128(19) . ?
C28 C31 1.467(2) . ?
C29 C63 1.380(2) . ?
C29 C47 1.4376(19) . ?
C29 C30 1.4433(19) . ?
C30 C76 1.4112(19) . ?
C30 C66 1.430(2) . ?
C31 C48 1.411(2) . ?
C31 C59 1.4205(19) . ?
C32 C46 1.398(2) . ?
C32 C56 1.4587(18) . ?
C33 C53 1.384(2) . ?
C33 C37 1.4445(19) . ?
C35 C40 1.4099(19) . ?
C35 C49 1.4259(18) . ?
C36 C67 1.412(2) . ?
C36 C76 1.461(2) . ?
C37 C81 1.395(2) . ?
C38 C59 1.428(2) . ?
C39 C62 1.385(2) . ?
C39 C40 1.4503(18) . ?
C40 C50 1.432(2) . ?
C41 C67 1.434(2) . ?
C42 C74 1.430(2) . ?
C42 C62 1.4426(19) . ?
C43 C60 1.4334(19) . ?
C43 C65 1.5367(19) . ?
C44 C56 1.418(2) . ?
C44 C58 1.4562(19) . ?
C46 C49 1.4241(19) . ?
C47 C55 1.4039(19) . ?
C50 C53 1.4404(18) . ?
C51 C57 1.388(2) . ?
C51 C61 1.446(2) . ?
C51 C70 1.454(2) . ?
C54 C61 1.3949(19) . ?
C54 C62 1.4462(19) . ?
C55 C60 1.444(2) . ?
C58 C68 1.398(2) . ?
C61 C72 1.446(2) . ?
C63 C64 1.4475(19) . ?
C64 C68 1.449(2) . ?
C65 C65 1.583(2) 3_656 ?
C70 C81 1.443(2) . ?
C72 C81 1.454(2) . ?
N1 C201 1.3667(18) . ?
N1 C203 1.453(2) . ?
N1 C207 1.456(2) . ?
N2 C201 1.3614(18) . ?
N2 C204 1.455(2) . ?
N2 C208 1.457(2) . ?
N3 C202 1.3595(18) . ?
N3 C205 1.4523(19) . ?
N3 C209 1.454(2) . ?
N4 C202 1.3586(18) . ?
N4 C210 1.450(2) . ?
N4 C206 1.457(2) . ?
C201 C202 1.413(2) . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C205 H20G 0.9800 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C206 H20J 0.9800 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C207 H20M 0.9800 . ?
C207 H20N 0.9800 . ?
C207 H20O 0.9800 . ?
C208 H20P 0.9800 . ?
C208 H20Q 0.9800 . ?
C208 H20R 0.9800 . ?
C209 H20S 0.9800 . ?
C209 H20T 0.9800 . ?
C209 H20U 0.9800 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
Cl1 C1S 1.7144(14) . ?
Cl2 C2S 1.7198(14) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
Cl3 C7S 1.715(2) . ?
Cl4 C8S 1.719(2) . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C8S C9S 1.3900 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?
Cl5 C21S 1.715(2) . ?
Cl6 C22S 1.719(2) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C23S H23S 0.9500 . ?
C24S C25S 1.3900 . ?
C24S H24S 0.9500 . ?
C25S C26S 1.3900 . ?
C25S H25S 0.9500 . ?
C26S H26S 0.9500 . ?

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
C2 C1 C6 119.63(13) . . ?
C2 C1 C38 119.59(13) . . ?
C6 C1 C38 108.70(12) . . ?
C1 C2 C5 120.21(12) . . ?
C1 C2 C8 120.65(13) . . ?
C5 C2 C8 108.50(12) . . ?
C74 C3 C44 116.16(13) . . ?
C74 C3 C14 118.91(12) . . ?
C44 C3 C14 118.75(12) . . ?
C32 C4 C58 106.98(12) . . ?
C32 C4 C65 122.21(12) . . ?
C58 C4 C65 122.35(13) . . ?
C7 C5 C2 121.28(13) . . ?
C7 C5 C49 121.88(12) . . ?
C2 C5 C49 107.64(12) . . ?
C60 C6 C1 119.21(12) . . ?
C60 C6 C27 119.78(13) . . ?
C1 C6 C27 107.08(12) . . ?
C50 C7 C5 116.45(13) . . ?
C50 C7 C18 118.39(12) . . ?
C5 C7 C18 118.91(13) . . ?
C43 C8 C2 120.15(12) . . ?
C43 C8 C46 121.39(12) . . ?
C2 C8 C46 107.16(12) . . ?
C72 C9 C39 120.34(13) . . ?
C72 C9 C53 120.19(13) . . ?
C39 C9 C53 107.27(11) . . ?
C18 C10 C48 121.39(13) . . ?
C18 C10 C33 121.35(13) . . ?
C48 C10 C33 108.00(12) . . ?
C36 C11 C15 121.64(13) . . ?
C36 C11 C63 121.39(13) . . ?
C15 C11 C63 107.76(12) . . ?
C76 C12 C69 121.20(12) . . ?
C76 C12 C52 121.39(13) . . ?
C69 C12 C52 108.29(13) . . ?
C56 C13 C42 116.12(13) . . ?
C56 C13 C35 118.29(12) . . ?
C42 C13 C35 118.91(12) . . ?
C41 C14 C15 116.80(13) . . ?
C41 C14 C3 118.48(13) . . ?
C15 C14 C3 117.85(12) . . ?
C14 C15 C11 120.32(12) . . ?
C14 C15 C68 122.44(13) . . ?
C11 C15 C68 108.60(12) . . ?
C64 C16 C55 118.84(12) . . ?
C64 C16 C65 123.22(12) . . ?
C55 C16 C65 110.16(12) . . ?
C52 C17 C67 120.36(13) . . ?
C52 C17 C57 119.92(13) . . ?
C67 C17 C57 108.63(12) . . ?
C38 C18 C10 116.01(13) . . ?
C38 C18 C7 118.46(12) . . ?
C10 C18 C7 118.88(12) . . ?
C27 C19 C47 120.48(12) . . ?
C27 C19 C66 119.69(13) . . ?
C47 C19 C66 108.58(12) . . ?
C26 C20 C37 120.01(13) . . ?
C26 C20 C48 120.12(13) . . ?
C37 C20 C48 108.23(13) . . ?
C70 C21 C52 120.34(13) . . ?
C70 C21 C26 119.92(14) . . ?
C52 C21 C26 107.22(12) . . ?
C24 C22 C41 120.06(12) . . ?
C24 C22 C57 120.20(13) . . ?
C41 C22 C57 108.38(13) . . ?
C22 C24 C54 120.06(13) . . ?
C22 C24 C74 119.72(13) . . ?
C54 C24 C74 108.18(12) . . ?
C20 C26 C21 120.25(14) . . ?
C20 C26 C69 119.56(12) . . ?
C21 C26 C69 108.48(13) . . ?
C19 C27 C59 119.78(12) . . ?
C19 C27 C6 120.06(13) . . ?
C59 C27 C6 108.54(13) . . ?
C66 C28 C69 116.27(13) . . ?
C66 C28 C31 118.45(12) . . ?
C69 C28 C31 118.79(13) . . ?
C63 C29 C47 119.71(12) . . ?
C63 C29 C30 119.27(12) . . ?
C47 C29 C30 108.40(13) . . ?
C76 C30 C66 121.49(13) . . ?
C76 C30 C29 121.58(13) . . ?
C66 C30 C29 108.21(12) . . ?
C48 C31 C59 116.21(13) . . ?
C48 C31 C28 118.72(12) . . ?
C59 C31 C28 118.45(13) . . ?
C46 C32 C4 122.85(12) . . ?
C46 C32 C56 118.68(12) . . ?
C4 C32 C56 109.34(12) . . ?
C53 C33 C10 119.17(12) . . ?
C53 C33 C37 120.34(13) . . ?
C10 C33 C37 108.47(13) . . ?
C40 C35 C49 116.55(12) . . ?
C40 C35 C13 118.43(12) . . ?
C49 C35 C13 118.07(12) . . ?
C67 C36 C11 116.45(13) . . ?
C67 C36 C76 118.62(12) . . ?
C11 C36 C76 118.23(12) . . ?
C81 C37 C20 119.90(14) . . ?
C81 C37 C33 120.47(13) . . ?
C20 C37 C33 107.26(12) . . ?
C18 C38 C59 121.41(12) . . ?
C18 C38 C1 121.28(13) . . ?
C59 C38 C1 108.10(12) . . ?
C62 C39 C9 120.07(13) . . ?
C62 C39 C40 120.22(12) . . ?
C9 C39 C40 108.39(12) . . ?
C35 C40 C50 121.88(12) . . ?
C35 C40 C39 121.32(13) . . ?
C50 C40 C39 107.73(12) . . ?
C14 C41 C67 121.53(13) . . ?
C14 C41 C22 121.52(13) . . ?
C67 C41 C22 108.01(12) . . ?
C13 C42 C74 121.39(12) . . ?
C13 C42 C62 121.44(13) . . ?
C74 C42 C62 107.64(12) . . ?
C8 C43 C60 118.92(12) . . ?
C8 C43 C65 123.15(12) . . ?
C60 C43 C65 110.26(12) . . ?
C3 C44 C56 121.64(13) . . ?
C3 C44 C58 122.16(13) . . ?
C56 C44 C58 107.00(11) . . ?
C32 C46 C49 119.69(12) . . ?
C32 C46 C8 117.75(12) . . ?
C49 C46 C8 107.93(12) . . ?
C55 C47 C29 119.21(13) . . ?
C55 C47 C19 119.81(13) . . ?
C29 C47 C19 107.20(12) . . ?
C31 C48 C10 121.15(12) . . ?
C31 C48 C20 121.11(14) . . ?
C10 C48 C20 108.03(13) . . ?
C46 C49 C35 122.46(13) . . ?
C46 C49 C5 108.75(12) . . ?
C35 C49 C5 120.01(12) . . ?
C7 C50 C40 120.77(12) . . ?
C7 C50 C53 121.30(13) . . ?
C40 C50 C53 108.20(12) . . ?
C57 C51 C61 119.76(13) . . ?
C57 C51 C70 120.22(13) . . ?
C61 C51 C70 107.96(13) . . ?
C17 C52 C12 119.30(13) . . ?
C17 C52 C21 120.21(14) . . ?
C12 C52 C21 108.33(12) . . ?
C33 C53 C50 120.68(13) . . ?
C33 C53 C9 119.80(13) . . ?
C50 C53 C9 108.40(12) . . ?
C61 C54 C24 120.09(13) . . ?
C61 C54 C62 120.08(13) . . ?
C24 C54 C62 107.19(12) . . ?
C47 C55 C16 121.19(13) . . ?
C47 C55 C60 119.87(13) . . ?
C16 C55 C60 108.67(12) . . ?
C13 C56 C44 121.20(12) . . ?
C13 C56 C32 122.36(12) . . ?
C44 C56 C32 107.04(12) . . ?
C51 C57 C17 120.14(13) . . ?
C51 C57 C22 120.00(13) . . ?
C17 C57 C22 107.01(12) . . ?
C68 C58 C4 122.99(13) . . ?
C68 C58 C44 118.51(12) . . ?
C4 C58 C44 109.41(12) . . ?
C31 C59 C38 121.11(13) . . ?
C31 C59 C27 121.54(14) . . ?
C38 C59 C27 107.57(12) . . ?
C6 C60 C43 121.30(13) . . ?
C6 C60 C55 119.93(12) . . ?
C43 C60 C55 108.45(12) . . ?
C54 C61 C72 119.79(13) . . ?
C54 C61 C51 119.88(13) . . ?
C72 C61 C51 107.96(12) . . ?
C39 C62 C42 119.41(12) . . ?
C39 C62 C54 120.04(13) . . ?
C42 C62 C54 108.69(12) . . ?
C29 C63 C11 120.37(12) . . ?
C29 C63 C64 120.49(12) . . ?
C11 C63 C64 108.54(12) . . ?
C16 C64 C63 120.41(13) . . ?
C16 C64 C68 121.46(13) . . ?
C63 C64 C68 107.09(11) . . ?
C4 C65 C43 109.61(11) . . ?
C4 C65 C16 109.42(11) . . ?
C43 C65 C16 100.04(11) . . ?
C4 C65 C65 113.03(13) . 3_656 ?
C43 C65 C65 112.17(13) . 3_656 ?
C16 C65 C65 111.81(14) . 3_656 ?
C28 C66 C30 121.16(12) . . ?
C28 C66 C19 121.85(13) . . ?
C30 C66 C19 107.60(12) . . ?
C36 C67 C41 120.79(12) . . ?
C36 C67 C17 121.30(13) . . ?
C41 C67 C17 107.95(13) . . ?
C58 C68 C15 119.85(13) . . ?
C58 C68 C64 117.64(12) . . ?
C15 C68 C64 107.99(12) . . ?
C28 C69 C12 121.19(13) . . ?
C28 C69 C26 121.45(13) . . ?
C12 C69 C26 107.66(12) . . ?
C21 C70 C81 119.88(13) . . ?
C21 C70 C51 119.16(13) . . ?
C81 C70 C51 108.14(13) . . ?
C9 C72 C61 119.68(13) . . ?
C9 C72 C81 120.07(13) . . ?
C61 C72 C81 108.18(13) . . ?
C3 C74 C42 120.81(12) . . ?
C3 C74 C24 121.07(13) . . ?
C42 C74 C24 108.29(12) . . ?
C30 C76 C12 116.04(13) . . ?
C30 C76 C36 118.81(12) . . ?
C12 C76 C36 118.80(13) . . ?
C37 C81 C70 120.03(14) . . ?
C37 C81 C72 119.13(13) . . ?
C70 C81 C72 107.76(12) . . ?
C201 N1 C203 122.22(13) . . ?
C201 N1 C207 122.17(13) . . ?
C203 N1 C207 115.43(13) . . ?
C201 N2 C204 121.85(14) . . ?
C201 N2 C208 122.61(13) . . ?
C204 N2 C208 115.20(13) . . ?
C202 N3 C205 120.83(13) . . ?
C202 N3 C209 122.02(13) . . ?
C205 N3 C209 117.11(13) . . ?
C202 N4 C210 122.14(13) . . ?
C202 N4 C206 120.98(13) . . ?
C210 N4 C206 116.82(12) . . ?
N2 C201 N1 118.28(13) . . ?
N2 C201 C202 120.98(13) . . ?
N1 C201 C202 120.73(13) . . ?
N4 C202 N3 117.72(13) . . ?
N4 C202 C201 121.56(13) . . ?
N3 C202 C201 120.71(13) . . ?
N1 C203 H20A 109.5 . . ?
N1 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
N1 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
N2 C204 H20D 109.5 . . ?
N2 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
N2 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
N3 C205 H20G 109.5 . . ?
N3 C205 H20H 109.5 . . ?
H20G C205 H20H 109.5 . . ?
N3 C205 H20I 109.5 . . ?
H20G C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
N4 C206 H20J 109.5 . . ?
N4 C206 H20K 109.5 . . ?
H20J C206 H20K 109.5 . . ?
N4 C206 H20L 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
N1 C207 H20M 109.5 . . ?
N1 C207 H20N 109.5 . . ?
H20M C207 H20N 109.5 . . ?
N1 C207 H20O 109.5 . . ?
H20M C207 H20O 109.5 . . ?
H20N C207 H20O 109.5 . . ?
N2 C208 H20P 109.5 . . ?
N2 C208 H20Q 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
N2 C208 H20R 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
N3 C209 H20S 109.5 . . ?
N3 C209 H20T 109.5 . . ?
H20S C209 H20T 109.5 . . ?
N3 C209 H20U 109.5 . . ?
H20S C209 H20U 109.5 . . ?
H20T C209 H20U 109.5 . . ?
N4 C210 H21A 109.5 . . ?
N4 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
N4 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 122.01(11) . . ?
C6S C1S Cl1 117.98(11) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2 121.00(9) . . ?
C3S C2S Cl2 118.89(9) . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S Cl3 122.07(19) . . ?
C12S C7S Cl3 117.92(19) . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S Cl4 121.26(18) . . ?
C9S C8S Cl4 118.70(18) . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl5 121.99(19) . . ?
C26S C21S Cl5 117.97(19) . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S Cl6 118.63(18) . . ?
C21S C22S Cl6 121.33(17) . . ?
C22S C23S C24S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C25S C24S H24S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C26S C25S H25S 120.0 . . ?
C24S C25S H25S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C25S C26S H26S 120.0 . . ?
C21S C26S H26S 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.062