# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'M Lappert'
'Peter B Hitchcock'
'Gang Li'
'Andrey V Protchenko'

_publ_contact_author_name        'M Lappert'
_publ_contact_author_email       M.F.LAPPERT@SUSSEX.AC.UK

_publ_section_title              
;
beta-Diiminato complexes of arsenic including the
formally As(I) compound [As3L3] [L = {N(C6H3Pri2-2,6)C(H)}2CPh]
;
_publ_requested_category         FO

# Attachment 'mfl_nov2008.cif'

data_(1)-nov804
_database_code_depnum_ccdc_archive 'CCDC 708181'

_audit_creation_date             2004-11-12T18:16:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C33 H41 As I2 N2 , C4 H10 O1'
_chemical_formula_sum            'C37 H51 As I2 N2 O'
_chemical_formula_weight         868.52
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2964(3)
_cell_length_b                   24.7180(4)
_cell_length_c                   14.2829(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.267(1)
_cell_angle_gamma                90
_cell_volume                     3956.10(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    132602
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      26.022
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_T_max  0.785

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.88453E-1
_diffrn_orient_matrix_ub_12      -0.50734E-2
_diffrn_orient_matrix_ub_13      0.118583E-1
_diffrn_orient_matrix_ub_21      -0.9658E-3
_diffrn_orient_matrix_ub_22      0.99752E-2
_diffrn_orient_matrix_ub_23      0.677513E-1
_diffrn_orient_matrix_ub_31      -0.117906E-1
_diffrn_orient_matrix_ub_32      -0.388777E-1
_diffrn_orient_matrix_ub_33      0.158361E-1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_number            55518
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             7713
_reflns_number_gt                6182
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+11.8982P] 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_number_reflns         7713
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
As As 1.20817(4) 0.162637(19) 0.59293(4) 0.03260(13) Uani 1 1 d . . .
I1 I 0.98879(3) 0.095904(15) 0.56782(3) 0.04273(11) Uani 1 1 d . . .
I2 I 1.39028(4) 0.238288(15) 0.59437(3) 0.05460(13) Uani 1 1 d . . .
O1 O 1.5693(6) 0.4080(3) 0.4399(6) 0.116(2) Uani 1 1 d . . .
N1 N 1.2315(3) 0.14738(16) 0.7259(3) 0.0323(9) Uani 1 1 d . . .
N2 N 1.3008(3) 0.10085(15) 0.5645(3) 0.0298(9) Uani 1 1 d . . .
C1 C 1.2360(4) 0.09678(19) 0.7569(4) 0.0341(11) Uani 1 1 d . . .
H1 H 1.2256 0.091 0.8211 0.041 Uiso 1 1 calc R . .
C2 C 1.2549(4) 0.05112(18) 0.7023(4) 0.0300(10) Uani 1 1 d . . .
C3 C 1.2981(4) 0.05606(18) 0.6170(4) 0.0301(11) Uani 1 1 d . . .
H3 H 1.3295 0.0241 0.5925 0.036 Uiso 1 1 calc R . .
C4 C 1.2429(4) -0.00441(19) 0.7412(4) 0.0348(11) Uani 1 1 d . . .
C5 C 1.1887(4) -0.04423(19) 0.6811(4) 0.0375(12) Uani 1 1 d . . .
H5 H 1.1586 -0.0353 0.6179 0.045 Uiso 1 1 calc R . .
C6 C 1.1783(5) -0.0970(2) 0.7134(5) 0.0510(16) Uani 1 1 d . . .
H6 H 1.1429 -0.1241 0.6718 0.061 Uiso 1 1 calc R . .
C7 C 1.2195(5) -0.1097(2) 0.8059(5) 0.0560(17) Uani 1 1 d . . .
H7 H 1.2119 -0.1456 0.8282 0.067 Uiso 1 1 calc R . .
C8 C 1.2713(7) -0.0706(3) 0.8654(5) 0.0676(19) Uani 1 1 d . . .
H8 H 1.2993 -0.0796 0.9291 0.081 Uiso 1 1 calc R . .
C9 C 1.2834(6) -0.0183(2) 0.8337(4) 0.0527(15) Uani 1 1 d . . .
H9 H 1.3197 0.0084 0.8758 0.063 Uiso 1 1 calc R . .
C10 C 1.2460(4) 0.1919(2) 0.7934(4) 0.0356(11) Uani 1 1 d . . .
C11 C 1.1520(5) 0.2271(2) 0.7990(4) 0.0432(13) Uani 1 1 d . . .
C12 C 1.1694(6) 0.2695(2) 0.8633(5) 0.0542(16) Uani 1 1 d . . .
H12 H 1.1058 0.294 0.8688 0.065 Uiso 1 1 calc R . .
C13 C 1.2768(6) 0.2766(2) 0.9191(5) 0.0573(17) Uani 1 1 d . . .
H13 H 1.2871 0.3062 0.9618 0.069 Uiso 1 1 calc R . .
C14 C 1.3699(6) 0.2409(2) 0.9134(4) 0.0534(15) Uani 1 1 d . . .
H14 H 1.4436 0.2459 0.9526 0.064 Uiso 1 1 calc R . .
C15 C 1.3561(5) 0.1974(2) 0.8500(4) 0.0448(13) Uani 1 1 d . . .
C16 C 1.0321(5) 0.2226(2) 0.7382(4) 0.0486(15) Uani 1 1 d . . .
H16 H 1.0325 0.1882 0.7014 0.058 Uiso 1 1 calc R . .
C17 C 0.9293(6) 0.2193(3) 0.7975(6) 0.072(2) Uani 1 1 d . . .
H17A H 0.8537 0.2161 0.7558 0.108 Uiso 1 1 calc R . .
H17B H 0.928 0.252 0.836 0.108 Uiso 1 1 calc R . .
H17C H 0.9399 0.1875 0.8388 0.108 Uiso 1 1 calc R . .
C18 C 1.0142(7) 0.2694(3) 0.6671(5) 0.074(2) Uani 1 1 d . . .
H18A H 0.9366 0.2656 0.6285 0.11 Uiso 1 1 calc R . .
H18B H 1.0777 0.2686 0.6263 0.11 Uiso 1 1 calc R . .
H18C H 1.017 0.3039 0.7012 0.11 Uiso 1 1 calc R . .
C19 C 1.4610(5) 0.1585(3) 0.8500(5) 0.0619(19) Uani 1 1 d . . .
H19 H 1.4471 0.1364 0.791 0.074 Uiso 1 1 calc R . .
C20 C 1.5799(6) 0.1873(4) 0.8504(7) 0.096(3) Uani 1 1 d . . .
H20A H 1.6437 0.1605 0.8495 0.143 Uiso 1 1 calc R . .
H20B H 1.5956 0.2095 0.9074 0.143 Uiso 1 1 calc R . .
H20C H 1.577 0.2105 0.7945 0.143 Uiso 1 1 calc R . .
C21 C 1.4685(7) 0.1200(3) 0.9331(6) 0.088(3) Uani 1 1 d . . .
H21A H 1.3923 0.1009 0.9324 0.133 Uiso 1 1 calc R . .
H21B H 1.4855 0.1405 0.992 0.133 Uiso 1 1 calc R . .
H21C H 1.5324 0.0937 0.9285 0.133 Uiso 1 1 calc R . .
C22 C 1.3765(4) 0.10265(18) 0.4894(4) 0.0322(11) Uani 1 1 d . . .
C23 C 1.3236(4) 0.1082(2) 0.3966(4) 0.0376(12) Uani 1 1 d . . .
C24 C 1.3973(5) 0.1069(2) 0.3256(4) 0.0429(13) Uani 1 1 d . . .
H24 H 1.3635 0.1107 0.2616 0.051 Uiso 1 1 calc R . .
C25 C 1.5199(5) 0.1002(2) 0.3473(4) 0.0455(14) Uani 1 1 d . . .
H25 H 1.569 0.0985 0.2981 0.055 Uiso 1 1 calc R . .
C26 C 1.5698(5) 0.09599(19) 0.4396(4) 0.0407(13) Uani 1 1 d . . .
H26 H 1.6538 0.0917 0.4533 0.049 Uiso 1 1 calc R . .
C27 C 1.5012(4) 0.09775(18) 0.5139(4) 0.0340(11) Uani 1 1 d . . .
C28 C 1.1897(5) 0.1139(2) 0.3691(4) 0.0465(14) Uani 1 1 d . . .
H28 H 1.1509 0.1103 0.428 0.056 Uiso 1 1 calc R . .
C29 C 1.1410(5) 0.0688(3) 0.3020(5) 0.070(2) Uani 1 1 d . . .
H29A H 1.0545 0.0731 0.2862 0.105 Uiso 1 1 calc R . .
H29B H 1.158 0.0336 0.3325 0.105 Uiso 1 1 calc R . .
H29C H 1.1792 0.0706 0.2442 0.105 Uiso 1 1 calc R . .
C30 C 1.1586(6) 0.1695(3) 0.3279(6) 0.077(2) Uani 1 1 d . . .
H30A H 1.0719 0.1724 0.3115 0.116 Uiso 1 1 calc R . .
H30B H 1.1976 0.1747 0.2711 0.116 Uiso 1 1 calc R . .
H30C H 1.1862 0.1973 0.3745 0.116 Uiso 1 1 calc R . .
C31 C 1.5620(4) 0.0949(2) 0.6142(4) 0.0444(13) Uani 1 1 d . . .
H31 H 1.5015 0.1032 0.6576 0.053 Uiso 1 1 calc R . .
C32 C 1.6639(5) 0.1358(3) 0.6329(5) 0.0564(16) Uani 1 1 d . . .
H32A H 1.7002 0.1329 0.6987 0.085 Uiso 1 1 calc R . .
H32B H 1.6325 0.1725 0.6209 0.085 Uiso 1 1 calc R . .
H32C H 1.7241 0.1283 0.5909 0.085 Uiso 1 1 calc R . .
C33 C 1.6112(6) 0.0379(3) 0.6370(5) 0.0675(19) Uani 1 1 d . . .
H33A H 1.6496 0.0368 0.7025 0.101 Uiso 1 1 calc R . .
H33B H 1.6697 0.0288 0.5944 0.101 Uiso 1 1 calc R . .
H33C H 1.5456 0.0117 0.6288 0.101 Uiso 1 1 calc R . .
C34 C 1.5685(13) 0.3753(6) 0.5250(9) 0.143(5) Uani 1 1 d . . .
H34A H 1.5519 0.3986 0.5782 0.171 Uiso 1 1 calc R . .
H34B H 1.5049 0.3476 0.5146 0.171 Uiso 1 1 calc R . .
C35 C 1.6805(13) 0.3499(6) 0.5471(8) 0.146(5) Uani 1 1 d . . .
H35A H 1.6796 0.3275 0.6036 0.218 Uiso 1 1 calc R . .
H35B H 1.7429 0.3775 0.5591 0.218 Uiso 1 1 calc R . .
H35C H 1.6969 0.3271 0.4941 0.218 Uiso 1 1 calc R . .
C36 C 1.4628(18) 0.4397(9) 0.4073(15) 0.263(14) Uani 1 1 d . . .
H36A H 1.4004 0.4246 0.4425 0.316 Uiso 1 1 calc R . .
H36B H 1.4806 0.4761 0.4344 0.316 Uiso 1 1 calc R . .
C37 C 1.419(2) 0.4473(9) 0.3408(11) 0.263(13) Uani 1 1 d . . .
H37A H 1.3449 0.4671 0.3462 0.394 Uiso 1 1 calc R . .
H37B H 1.3999 0.413 0.308 0.394 Uiso 1 1 calc R . .
H37C H 1.4702 0.469 0.3049 0.394 Uiso 1 1 calc R . .

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
As 0.0315(3) 0.0265(2) 0.0397(3) -0.0005(2) 0.0041(2) 0.0053(2)
I1 0.02794(17) 0.0529(2) 0.0464(2) -0.00795(17) 0.00119(14) -0.00021(15)
I2 0.0550(2) 0.03162(19) 0.0799(3) -0.00392(18) 0.0190(2) -0.00780(16)
O1 0.109(5) 0.114(5) 0.123(6) 0.000(4) 0.009(4) 0.010(4)
N1 0.032(2) 0.031(2) 0.033(2) -0.0035(18) 0.0013(18) 0.0041(17)
N2 0.0249(19) 0.0247(19) 0.040(2) -0.0027(18) 0.0056(17) 0.0020(15)
C1 0.030(2) 0.034(3) 0.037(3) 0.000(2) 0.000(2) 0.000(2)
C2 0.028(2) 0.025(2) 0.036(3) 0.001(2) 0.000(2) 0.0005(18)
C3 0.022(2) 0.023(2) 0.044(3) -0.004(2) -0.001(2) 0.0021(18)
C4 0.032(2) 0.026(2) 0.048(3) 0.000(2) 0.008(2) 0.003(2)
C5 0.030(2) 0.031(3) 0.052(3) -0.003(2) 0.008(2) 0.002(2)
C6 0.040(3) 0.030(3) 0.086(5) 0.001(3) 0.022(3) -0.001(2)
C7 0.050(3) 0.034(3) 0.088(5) 0.019(3) 0.021(3) 0.005(3)
C8 0.083(5) 0.062(4) 0.058(4) 0.025(4) 0.009(4) 0.011(4)
C9 0.065(4) 0.043(3) 0.048(4) 0.008(3) -0.003(3) 0.002(3)
C10 0.040(3) 0.032(3) 0.034(3) -0.006(2) 0.003(2) -0.001(2)
C11 0.055(3) 0.030(3) 0.044(3) -0.004(2) 0.006(3) 0.010(2)
C12 0.067(4) 0.035(3) 0.058(4) -0.012(3) 0.000(3) 0.013(3)
C13 0.076(4) 0.037(3) 0.055(4) -0.018(3) -0.003(3) -0.002(3)
C14 0.057(4) 0.047(3) 0.053(4) -0.014(3) -0.006(3) -0.004(3)
C15 0.052(3) 0.037(3) 0.044(3) -0.011(2) 0.001(3) -0.003(2)
C16 0.048(3) 0.048(3) 0.048(4) -0.014(3) -0.001(3) 0.017(3)
C17 0.052(4) 0.086(5) 0.078(5) -0.014(4) 0.009(4) 0.009(4)
C18 0.083(5) 0.076(5) 0.056(4) -0.011(4) -0.013(4) 0.025(4)
C19 0.039(3) 0.069(4) 0.072(5) -0.028(4) -0.016(3) 0.008(3)
C20 0.053(4) 0.115(7) 0.114(7) -0.053(6) -0.004(4) 0.000(4)
C21 0.093(6) 0.060(4) 0.098(6) -0.012(4) -0.046(5) 0.027(4)
C22 0.031(2) 0.024(2) 0.044(3) -0.002(2) 0.013(2) 0.0000(19)
C23 0.035(3) 0.033(3) 0.045(3) 0.003(2) 0.005(2) 0.003(2)
C24 0.048(3) 0.041(3) 0.042(3) 0.005(2) 0.011(3) 0.005(2)
C25 0.041(3) 0.043(3) 0.056(4) 0.001(3) 0.020(3) 0.001(2)
C26 0.032(3) 0.029(3) 0.064(4) -0.003(3) 0.015(3) 0.001(2)
C27 0.035(3) 0.020(2) 0.049(3) -0.002(2) 0.010(2) -0.0001(19)
C28 0.036(3) 0.066(4) 0.038(3) 0.008(3) 0.006(2) 0.013(3)
C29 0.038(3) 0.087(5) 0.083(5) -0.012(4) 0.005(3) 0.002(3)
C30 0.064(4) 0.084(5) 0.083(6) 0.018(4) 0.004(4) 0.030(4)
C31 0.029(3) 0.048(3) 0.056(4) -0.003(3) 0.005(2) 0.000(2)
C32 0.036(3) 0.060(4) 0.072(5) -0.015(3) 0.001(3) -0.006(3)
C33 0.053(4) 0.059(4) 0.084(5) 0.017(4) -0.012(4) 0.004(3)
C34 0.202(15) 0.142(11) 0.093(9) -0.036(8) 0.059(9) -0.067(10)
C35 0.185(13) 0.171(12) 0.081(8) 0.024(7) 0.021(8) 0.074(11)
C36 0.24(2) 0.29(2) 0.22(2) -0.13(2) -0.109(18) 0.173(19)
C37 0.34(3) 0.31(3) 0.113(13) -0.018(14) -0.091(15) 0.16(2)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
As N1 1.922(4) . ?
As N2 1.923(4) . ?
As I2 2.7781(6) . ?
As I1 2.9608(6) . ?
O1 C34 1.460(13) . ?
O1 C36 1.461(16) . ?
N1 C1 1.326(6) . ?
N1 C10 1.458(6) . ?
N2 C3 1.340(6) . ?
N2 C22 1.455(6) . ?
C1 C2 1.403(7) . ?
C2 C3 1.374(7) . ?
C2 C4 1.493(6) . ?
C4 C9 1.386(8) . ?
C4 C5 1.395(7) . ?
C5 C6 1.392(7) . ?
C6 C7 1.380(9) . ?
C7 C8 1.369(10) . ?
C8 C9 1.383(8) . ?
C10 C11 1.383(7) . ?
C10 C15 1.401(7) . ?
C11 C12 1.392(8) . ?
C11 C16 1.517(8) . ?
C12 C13 1.376(9) . ?
C13 C14 1.384(9) . ?
C14 C15 1.402(8) . ?
C15 C19 1.526(8) . ?
C16 C17 1.524(9) . ?
C16 C18 1.537(9) . ?
C19 C21 1.515(11) . ?
C19 C20 1.519(10) . ?
C22 C23 1.390(7) . ?
C22 C27 1.413(7) . ?
C23 C24 1.391(7) . ?
C23 C28 1.521(7) . ?
C24 C25 1.390(8) . ?
C25 C26 1.371(8) . ?
C26 C27 1.392(7) . ?
C27 C31 1.510(8) . ?
C28 C30 1.518(9) . ?
C28 C29 1.528(9) . ?
C31 C32 1.529(7) . ?
C31 C33 1.535(8) . ?
C34 C35 1.412(16) . ?
C36 C37 1.033(18) . ?

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
N1 As N2 92.44(17) . . ?
N1 As I2 96.66(12) . . ?
N2 As I2 96.55(11) . . ?
N1 As I1 91.05(12) . . ?
N2 As I1 90.08(11) . . ?
I2 As I1 169.59(2) . . ?
C34 O1 C36 118.1(14) . . ?
C1 N1 C10 119.6(4) . . ?
C1 N1 As 120.7(3) . . ?
C10 N1 As 119.7(3) . . ?
C3 N2 C22 119.7(4) . . ?
C3 N2 As 119.1(3) . . ?
C22 N2 As 121.2(3) . . ?
N1 C1 C2 125.1(5) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 C4 118.1(4) . . ?
C1 C2 C4 120.4(5) . . ?
N2 C3 C2 127.3(4) . . ?
C9 C4 C5 118.5(5) . . ?
C9 C4 C2 123.2(5) . . ?
C5 C4 C2 118.3(5) . . ?
C6 C5 C4 120.4(6) . . ?
C7 C6 C5 119.9(6) . . ?
C8 C7 C6 119.9(5) . . ?
C7 C8 C9 120.6(6) . . ?
C8 C9 C4 120.6(6) . . ?
C11 C10 C15 122.5(5) . . ?
C11 C10 N1 119.3(4) . . ?
C15 C10 N1 118.2(4) . . ?
C10 C11 C12 117.9(5) . . ?
C10 C11 C16 123.9(5) . . ?
C12 C11 C16 118.3(5) . . ?
C13 C12 C11 121.2(6) . . ?
C12 C13 C14 120.4(5) . . ?
C13 C14 C15 120.3(6) . . ?
C10 C15 C14 117.7(5) . . ?
C10 C15 C19 124.9(5) . . ?
C14 C15 C19 117.4(5) . . ?
C11 C16 C17 112.0(5) . . ?
C11 C16 C18 110.8(5) . . ?
C17 C16 C18 111.2(5) . . ?
C21 C19 C20 109.3(6) . . ?
C21 C19 C15 111.2(6) . . ?
C20 C19 C15 113.0(6) . . ?
C23 C22 C27 122.6(5) . . ?
C23 C22 N2 119.0(4) . . ?
C27 C22 N2 118.4(5) . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 C28 123.3(5) . . ?
C24 C23 C28 118.8(5) . . ?
C25 C24 C23 120.8(5) . . ?
C26 C25 C24 120.0(5) . . ?
C25 C26 C27 122.0(5) . . ?
C26 C27 C22 116.6(5) . . ?
C26 C27 C31 119.4(4) . . ?
C22 C27 C31 124.0(5) . . ?
C30 C28 C23 111.0(5) . . ?
C30 C28 C29 111.8(6) . . ?
C23 C28 C29 111.2(5) . . ?
C27 C31 C32 112.1(5) . . ?
C27 C31 C33 110.6(5) . . ?
C32 C31 C33 109.0(5) . . ?
C35 C34 O1 109.5(10) . . ?
C37 C36 O1 132(2) . . ?

#===END

data_(2)-dec3204
_database_code_depnum_ccdc_archive 'CCDC 708182'

_audit_creation_date             2004-12-22T09:47:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C99 H123 As3 N6, 1.5(C6 H14)'
_chemical_formula_sum            'C108 H144 As3 N6'
_chemical_formula_weight         1751.05
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5396(4)
_cell_length_b                   18.7915(4)
_cell_length_c                   19.6985(5)
_cell_angle_alpha                101.334(2)
_cell_angle_beta                 96.248(1)
_cell_angle_gamma                110.643(2)
_cell_volume                     5177.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    222463
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      26.733
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1866
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.8069
_exptl_absorpt_correction_T_max  0.8747

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.428873E-1
_diffrn_orient_matrix_ub_12      -0.150196E-1
_diffrn_orient_matrix_ub_13      -0.466374E-1
_diffrn_orient_matrix_ub_21      0.554432E-1
_diffrn_orient_matrix_ub_22      0.160169E-1
_diffrn_orient_matrix_ub_23      -0.232556E-1
_diffrn_orient_matrix_ub_31      -0.888E-3
_diffrn_orient_matrix_ub_32      -0.545154E-1
_diffrn_orient_matrix_ub_33      -0.83513E-2
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.09
_diffrn_reflns_number            67547
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         26.7
_diffrn_reflns_theta_full        26.7
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_reflns_number_total             20830
_reflns_number_gt                13637
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
There is aclearly defined molecule of hexane solvate lying across an
inversion centre. There is a second very poorly defined solvate molecule in
a general position for which only five C atoms were resolved and which was
included with SADI constraints. All solvate C atoms were left isotropic and
H atoms were omitted. There is another area of small residual density
(ca. 1e)which could not be resolved at all and was omitted from the model.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+19.8033P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20830
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2259
_refine_ls_wR_factor_gt          0.2041
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'

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
As1 As 0.51992(4) 0.23992(4) 0.16953(3) 0.03438(17) Uani 1 1 d . . .
As2 As 0.55371(4) 0.37444(3) 0.20469(3) 0.03285(17) Uani 1 1 d . . .
As3 As 0.60984(4) 0.24776(3) 0.28064(3) 0.02979(16) Uani 1 1 d . . .
N1 N 0.5249(3) 0.3857(3) 0.1098(3) 0.0326(11) Uani 1 1 d . . .
N2 N 0.4347(4) 0.3879(3) 0.2224(3) 0.0387(12) Uani 1 1 d . . .
N3 N 0.5753(3) 0.1372(3) 0.2691(3) 0.0308(11) Uani 1 1 d . . .
N4 N 0.5741(4) -0.0964(3) 0.2512(3) 0.0413(13) Uani 1 1 d . . .
N5 N 0.7364(3) 0.2789(3) 0.2656(3) 0.0313(11) Uani 1 1 d . . .
N6 N 0.9913(3) 0.4154(3) 0.2066(3) 0.0386(12) Uani 1 1 d . . .
C1 C 0.4379(4) 0.3612(3) 0.0743(3) 0.0350(14) Uani 1 1 d . . .
H1 H 0.4308 0.3575 0.0251 0.042 Uiso 1 1 calc R . .
C2 C 0.3552(4) 0.3404(4) 0.1012(3) 0.0378(15) Uani 1 1 d . . .
C3 C 0.3588(4) 0.3601(4) 0.1728(4) 0.0391(15) Uani 1 1 d . . .
H3 H 0.301 0.353 0.1879 0.047 Uiso 1 1 calc R . .
C4 C 0.2652(4) 0.3101(4) 0.0504(4) 0.0458(17) Uani 1 1 d . . .
C5 C 0.2495(5) 0.2560(4) -0.0129(4) 0.0535(19) Uani 1 1 d . . .
H5 H 0.2968 0.237 -0.0235 0.064 Uiso 1 1 calc R . .
C6 C 0.1653(5) 0.2285(5) -0.0618(5) 0.064(2) Uani 1 1 d . . .
H6 H 0.156 0.1919 -0.1054 0.076 Uiso 1 1 calc R . .
C7 C 0.0953(6) 0.2554(6) -0.0457(5) 0.074(3) Uani 1 1 d . . .
H7 H 0.0378 0.2371 -0.0785 0.089 Uiso 1 1 calc R . .
C8 C 0.1091(6) 0.3083(5) 0.0174(5) 0.072(2) Uani 1 1 d . . .
H8 H 0.0606 0.3255 0.0286 0.086 Uiso 1 1 calc R . .
C9 C 0.1926(5) 0.3364(5) 0.0643(5) 0.060(2) Uani 1 1 d . . .
H9 H 0.2019 0.3743 0.1071 0.072 Uiso 1 1 calc R . .
C10 C 0.6021(4) 0.4090(3) 0.0726(3) 0.0341(14) Uani 1 1 d . . .
C11 C 0.6100(4) 0.3537(4) 0.0172(3) 0.0388(15) Uani 1 1 d . . .
C12 C 0.6838(5) 0.3810(4) -0.0176(4) 0.0521(18) Uani 1 1 d . . .
H12 H 0.691 0.345 -0.0555 0.062 Uiso 1 1 calc R . .
C13 C 0.7465(5) 0.4577(4) 0.0004(4) 0.057(2) Uani 1 1 d . . .
H13 H 0.7953 0.474 -0.0252 0.068 Uiso 1 1 calc R . .
C14 C 0.7380(5) 0.5107(4) 0.0556(4) 0.0561(19) Uani 1 1 d . . .
H14 H 0.7818 0.5636 0.0685 0.067 Uiso 1 1 calc R . .
C15 C 0.6653(5) 0.4874(4) 0.0929(4) 0.0425(16) Uani 1 1 d . . .
C16 C 0.5438(4) 0.2674(4) -0.0068(3) 0.0399(15) Uani 1 1 d . . .
H16 H 0.5013 0.2564 0.0278 0.048 Uiso 1 1 calc R . .
C17 C 0.4836(5) 0.2489(4) -0.0794(4) 0.0501(17) Uani 1 1 d . . .
H17A H 0.4414 0.1933 -0.0932 0.075 Uiso 1 1 calc R . .
H17B H 0.5242 0.2596 -0.114 0.075 Uiso 1 1 calc R . .
H17C H 0.4466 0.2817 -0.0778 0.075 Uiso 1 1 calc R . .
C18 C 0.5993(5) 0.2137(4) -0.0083(4) 0.0511(18) Uani 1 1 d . . .
H18A H 0.5556 0.1586 -0.0233 0.077 Uiso 1 1 calc R . .
H18B H 0.6356 0.2241 0.039 0.077 Uiso 1 1 calc R . .
H18C H 0.6419 0.2242 -0.0416 0.077 Uiso 1 1 calc R . .
C19 C 0.6547(5) 0.5502(4) 0.1491(4) 0.0491(17) Uani 1 1 d . . .
H19 H 0.6067 0.5232 0.1753 0.059 Uiso 1 1 calc R . .
C20 C 0.7446(7) 0.5998(6) 0.2023(6) 0.105(4) Uani 1 1 d . . .
H20A H 0.7334 0.6389 0.2372 0.158 Uiso 1 1 calc R . .
H20B H 0.7932 0.6266 0.1779 0.158 Uiso 1 1 calc R . .
H20C H 0.7654 0.5659 0.2262 0.158 Uiso 1 1 calc R . .
C21 C 0.6184(9) 0.6021(6) 0.1145(6) 0.102(4) Uani 1 1 d . . .
H21A H 0.6112 0.6422 0.151 0.152 Uiso 1 1 calc R . .
H21B H 0.5576 0.5699 0.0834 0.152 Uiso 1 1 calc R . .
H21C H 0.663 0.6277 0.0868 0.152 Uiso 1 1 calc R . .
C22 C 0.4310(5) 0.4284(4) 0.2919(4) 0.0451(16) Uani 1 1 d . . .
C23 C 0.4177(5) 0.3896(4) 0.3462(4) 0.0492(18) Uani 1 1 d . . .
C24 C 0.4129(6) 0.4324(6) 0.4115(4) 0.064(2) Uani 1 1 d . . .
H24 H 0.405 0.4083 0.4497 0.077 Uiso 1 1 calc R . .
C25 C 0.4194(6) 0.5095(6) 0.4213(5) 0.068(2) Uani 1 1 d . . .
H25 H 0.4167 0.5378 0.4661 0.082 Uiso 1 1 calc R . .
C26 C 0.4298(6) 0.5448(5) 0.3667(5) 0.069(2) Uani 1 1 d . . .
H26 H 0.4328 0.5972 0.3739 0.082 Uiso 1 1 calc R . .
C27 C 0.4360(6) 0.5059(4) 0.3012(4) 0.058(2) Uani 1 1 d . . .
C28 C 0.4016(6) 0.3032(5) 0.3353(4) 0.059(2) Uani 1 1 d . . .
H28 H 0.4338 0.2893 0.2965 0.071 Uiso 1 1 calc R . .
C29 C 0.2978(7) 0.2525(5) 0.3118(5) 0.085(3) Uani 1 1 d . . .
H29A H 0.2886 0.197 0.3042 0.127 Uiso 1 1 calc R . .
H29B H 0.2738 0.2618 0.2676 0.127 Uiso 1 1 calc R . .
H29C H 0.2641 0.2661 0.3482 0.127 Uiso 1 1 calc R . .
C30 C 0.4421(6) 0.2845(6) 0.4006(5) 0.080(3) Uani 1 1 d . . .
H30A H 0.4304 0.2284 0.3903 0.12 Uiso 1 1 calc R . .
H30B H 0.4121 0.2979 0.4397 0.12 Uiso 1 1 calc R . .
H30C H 0.5098 0.3153 0.4136 0.12 Uiso 1 1 calc R . .
C31 C 0.4411(8) 0.5480(5) 0.2415(5) 0.083(3) Uani 1 1 d . . .
H31 H 0.4579 0.5171 0.2013 0.1 Uiso 1 1 calc R . .
C32 C 0.5143(10) 0.6310(6) 0.2617(7) 0.127(5) Uani 1 1 d . . .
H32A H 0.5142 0.6541 0.2212 0.19 Uiso 1 1 calc R . .
H32B H 0.5763 0.6301 0.2758 0.19 Uiso 1 1 calc R . .
H32C H 0.4997 0.6626 0.3011 0.19 Uiso 1 1 calc R . .
C33 C 0.3436(9) 0.5489(7) 0.2147(6) 0.107(4) Uani 1 1 d . . .
H33A H 0.3476 0.5753 0.1762 0.16 Uiso 1 1 calc R . .
H33B H 0.3243 0.5773 0.2536 0.16 Uiso 1 1 calc R . .
H33C H 0.2973 0.4948 0.1976 0.16 Uiso 1 1 calc R . .
C34 C 0.6011(4) 0.0931(3) 0.2173(3) 0.0320(13) Uani 1 1 d . . .
H34 H 0.6221 0.1182 0.1813 0.038 Uiso 1 1 calc R . .
C35 C 0.6018(4) 0.0193(3) 0.2083(3) 0.0334(13) Uani 1 1 d . . .
C36 C 0.5803(4) -0.0267(4) 0.2601(3) 0.0381(14) Uani 1 1 d . . .
H36 H 0.5701 -0.0022 0.3038 0.046 Uiso 1 1 calc R . .
C37 C 0.6336(4) -0.0103(3) 0.1442(3) 0.0378(15) Uani 1 1 d . . .
C38 C 0.7057(5) -0.0392(4) 0.1495(4) 0.0475(17) Uani 1 1 d . . .
H38 H 0.732 -0.0424 0.1941 0.057 Uiso 1 1 calc R . .
C39 C 0.7380(6) -0.0626(5) 0.0907(5) 0.063(2) Uani 1 1 d . . .
H39 H 0.7886 -0.0795 0.0954 0.076 Uiso 1 1 calc R . .
C40 C 0.6993(7) -0.0620(5) 0.0256(5) 0.071(2) Uani 1 1 d . . .
H40 H 0.721 -0.0805 -0.0149 0.086 Uiso 1 1 calc R . .
C41 C 0.6285(6) -0.0346(5) 0.0187(4) 0.066(2) Uani 1 1 d . . .
H41 H 0.6023 -0.0324 -0.0263 0.079 Uiso 1 1 calc R . .
C42 C 0.5957(5) -0.0101(4) 0.0781(4) 0.0483(17) Uani 1 1 d . . .
H42 H 0.5454 0.0072 0.0728 0.058 Uiso 1 1 calc R . .
C43 C 0.5065(4) 0.1043(3) 0.3105(3) 0.0346(14) Uani 1 1 d . . .
C44 C 0.5357(4) 0.1165(4) 0.3832(3) 0.0371(14) Uani 1 1 d . . .
C45 C 0.4676(5) 0.0896(4) 0.4225(4) 0.0464(17) Uani 1 1 d . . .
H45 H 0.4857 0.0973 0.4719 0.056 Uiso 1 1 calc R . .
C46 C 0.3747(5) 0.0520(4) 0.3909(4) 0.0541(19) Uani 1 1 d . . .
H46 H 0.3289 0.0347 0.4186 0.065 Uiso 1 1 calc R . .
C47 C 0.3478(5) 0.0394(4) 0.3198(4) 0.0515(18) Uani 1 1 d . . .
H47 H 0.2833 0.0125 0.2987 0.062 Uiso 1 1 calc R . .
C48 C 0.4126(4) 0.0650(4) 0.2772(3) 0.0380(15) Uani 1 1 d . . .
C49 C 0.6376(5) 0.1542(4) 0.4197(4) 0.0465(17) Uani 1 1 d . . .
H49 H 0.6754 0.1609 0.3817 0.056 Uiso 1 1 calc R . .
C50 C 0.6622(5) 0.2363(5) 0.4669(4) 0.059(2) Uani 1 1 d . . .
H50A H 0.7288 0.2587 0.489 0.088 Uiso 1 1 calc R . .
H50B H 0.6241 0.2328 0.5036 0.088 Uiso 1 1 calc R . .
H50C H 0.6493 0.2699 0.4383 0.088 Uiso 1 1 calc R . .
C51 C 0.6669(6) 0.1012(6) 0.4598(4) 0.072(2) Uani 1 1 d . . .
H51A H 0.7334 0.1277 0.4821 0.108 Uiso 1 1 calc R . .
H51B H 0.6568 0.0514 0.4267 0.108 Uiso 1 1 calc R . .
H51C H 0.6292 0.0909 0.4962 0.108 Uiso 1 1 calc R . .
C52 C 0.3788(4) 0.0472(4) 0.1981(4) 0.0443(16) Uani 1 1 d . . .
H52 H 0.4324 0.0774 0.178 0.053 Uiso 1 1 calc R . .
C53 C 0.3503(6) -0.0399(4) 0.1631(4) 0.060(2) Uani 1 1 d . . .
H53A H 0.3296 -0.0496 0.1121 0.091 Uiso 1 1 calc R . .
H53B H 0.2989 -0.0712 0.1828 0.091 Uiso 1 1 calc R . .
H53C H 0.404 -0.0549 0.1718 0.091 Uiso 1 1 calc R . .
C54 C 0.2980(5) 0.0738(5) 0.1803(5) 0.065(2) Uani 1 1 d . . .
H54A H 0.2789 0.0618 0.1289 0.098 Uiso 1 1 calc R . .
H54B H 0.3189 0.1306 0.2003 0.098 Uiso 1 1 calc R . .
H54C H 0.2448 0.046 0.2003 0.098 Uiso 1 1 calc R . .
C55 C 0.5588(5) -0.1330(4) 0.3082(4) 0.0457(17) Uani 1 1 d . . .
C56 C 0.4680(6) -0.1698(4) 0.3197(4) 0.0546(19) Uani 1 1 d . . .
C57 C 0.4566(6) -0.2093(5) 0.3728(4) 0.065(2) Uani 1 1 d . . .
H57 H 0.3954 -0.2352 0.3809 0.078 Uiso 1 1 calc R . .
C58 C 0.5325(7) -0.2114(5) 0.4139(4) 0.068(2) Uani 1 1 d . . .
H58 H 0.5235 -0.2387 0.45 0.082 Uiso 1 1 calc R . .
C59 C 0.6215(7) -0.1741(5) 0.4031(4) 0.065(2) Uani 1 1 d . . .
H59 H 0.6734 -0.1749 0.4329 0.077 Uiso 1 1 calc R . .
C60 C 0.6379(6) -0.1353(4) 0.3497(4) 0.0556(19) Uani 1 1 d . . .
C61 C 0.3831(6) -0.1683(6) 0.2754(5) 0.071(3) Uani 1 1 d . . .
H61 H 0.405 -0.1213 0.2557 0.086 Uiso 1 1 calc R . .
C62 C 0.3410(9) -0.2393(10) 0.2144(6) 0.143(6) Uani 1 1 d . . .
H62A H 0.2865 -0.2369 0.1862 0.214 Uiso 1 1 calc R . .
H62B H 0.3211 -0.2867 0.232 0.214 Uiso 1 1 calc R . .
H62C H 0.3876 -0.2408 0.185 0.214 Uiso 1 1 calc R . .
C63 C 0.3089(6) -0.1612(5) 0.3159(5) 0.076(3) Uani 1 1 d . . .
H63A H 0.3363 -0.1144 0.3557 0.114 Uiso 1 1 calc R . .
H63B H 0.2833 -0.208 0.3338 0.114 Uiso 1 1 calc R . .
H63C H 0.2585 -0.1566 0.2848 0.114 Uiso 1 1 calc R . .
C64 C 0.7327(6) -0.0996(5) 0.3339(5) 0.072(3) Uani 1 1 d . . .
H64 H 0.7327 -0.055 0.3134 0.086 Uiso 1 1 calc R . .
C65 C 0.8102(8) -0.0649(7) 0.3987(7) 0.123(5) Uani 1 1 d . . .
H65A H 0.8706 -0.0421 0.3846 0.184 Uiso 1 1 calc R . .
H65B H 0.811 -0.1063 0.4219 0.184 Uiso 1 1 calc R . .
H65C H 0.7992 -0.0239 0.4314 0.184 Uiso 1 1 calc R . .
C66 C 0.7490(7) -0.1584(6) 0.2766(6) 0.099(4) Uani 1 1 d . . .
H66A H 0.8114 -0.1343 0.2661 0.149 Uiso 1 1 calc R . .
H66B H 0.7014 -0.1734 0.2339 0.149 Uiso 1 1 calc R . .
H66C H 0.7446 -0.2052 0.2931 0.149 Uiso 1 1 calc R . .
C67 C 0.7586(4) 0.2717(3) 0.1999(3) 0.0324(13) Uani 1 1 d . . .
H67 H 0.7097 0.234 0.1632 0.039 Uiso 1 1 calc R . .
C68 C 0.8391(4) 0.3098(4) 0.1785(3) 0.0352(14) Uani 1 1 d . . .
C69 C 0.9139(4) 0.3794(3) 0.2237(3) 0.0347(14) Uani 1 1 d . . .
H69 H 0.9047 0.3995 0.2693 0.042 Uiso 1 1 calc R . .
C70 C 0.8455(4) 0.2786(4) 0.1044(3) 0.0367(14) Uani 1 1 d . . .
C71 C 0.8248(4) 0.1980(4) 0.0788(4) 0.0417(15) Uani 1 1 d . . .
H71 H 0.8105 0.164 0.1094 0.05 Uiso 1 1 calc R . .
C72 C 0.8252(5) 0.1684(4) 0.0088(4) 0.0514(18) Uani 1 1 d . . .
H72 H 0.8107 0.1138 -0.0084 0.062 Uiso 1 1 calc R . .
C73 C 0.8463(5) 0.2169(5) -0.0367(4) 0.0536(19) Uani 1 1 d . . .
H73 H 0.8463 0.196 -0.0847 0.064 Uiso 1 1 calc R . .
C74 C 0.8673(4) 0.2958(5) -0.0113(4) 0.0500(18) Uani 1 1 d . . .
H74 H 0.8815 0.3295 -0.0422 0.06 Uiso 1 1 calc R . .
C75 C 0.8681(4) 0.3270(4) 0.0584(4) 0.0421(16) Uani 1 1 d . . .
H75 H 0.8841 0.3819 0.0751 0.05 Uiso 1 1 calc R . .
C76 C 0.8044(4) 0.3073(3) 0.3309(3) 0.0338(14) Uani 1 1 d . . .
C77 C 0.8527(4) 0.2601(4) 0.3480(4) 0.0390(15) Uani 1 1 d . . .
C78 C 0.9114(5) 0.2868(4) 0.4139(4) 0.0497(18) Uani 1 1 d . . .
H78 H 0.9451 0.2564 0.4266 0.06 Uiso 1 1 calc R . .
C79 C 0.9226(5) 0.3544(4) 0.4609(4) 0.0504(18) Uani 1 1 d . . .
H79 H 0.9611 0.3691 0.5062 0.06 Uiso 1 1 calc R . .
C80 C 0.8776(4) 0.4020(4) 0.4426(4) 0.0443(16) Uani 1 1 d . . .
H80 H 0.8871 0.45 0.4751 0.053 Uiso 1 1 calc R . .
C81 C 0.8184(4) 0.3798(4) 0.3769(3) 0.0376(14) Uani 1 1 d . . .
C82 C 0.8451(4) 0.1842(4) 0.2980(4) 0.0443(16) Uani 1 1 d . . .
H82 H 0.7897 0.1685 0.2591 0.053 Uiso 1 1 calc R . .
C83 C 0.9321(5) 0.1969(4) 0.2641(4) 0.0546(19) Uani 1 1 d . . .
H83A H 0.9422 0.2405 0.2416 0.082 Uiso 1 1 calc R . .
H83B H 0.9226 0.1489 0.2285 0.082 Uiso 1 1 calc R . .
H83C H 0.9871 0.2093 0.3005 0.082 Uiso 1 1 calc R . .
C84 C 0.8302(6) 0.1159(5) 0.3319(5) 0.066(2) Uani 1 1 d . . .
H84A H 0.8256 0.0694 0.2965 0.099 Uiso 1 1 calc R . .
H84B H 0.7722 0.1046 0.3505 0.099 Uiso 1 1 calc R . .
H84C H 0.8832 0.1297 0.3705 0.099 Uiso 1 1 calc R . .
C85 C 0.7759(5) 0.4358(4) 0.3571(4) 0.0430(16) Uani 1 1 d . . .
H85 H 0.7431 0.414 0.3066 0.052 Uiso 1 1 calc R . .
C86 C 0.7040(5) 0.4446(4) 0.4017(4) 0.0562(19) Uani 1 1 d . . .
H86A H 0.6781 0.481 0.387 0.084 Uiso 1 1 calc R . .
H86B H 0.7344 0.4652 0.4516 0.084 Uiso 1 1 calc R . .
H86C H 0.6533 0.3932 0.3949 0.084 Uiso 1 1 calc R . .
C87 C 0.8509(6) 0.5173(4) 0.3642(4) 0.062(2) Uani 1 1 d . . .
H87A H 0.821 0.5518 0.3508 0.093 Uiso 1 1 calc R . .
H87B H 0.895 0.5128 0.3332 0.093 Uiso 1 1 calc R . .
H87C H 0.8849 0.5395 0.4133 0.093 Uiso 1 1 calc R . .
C88 C 1.0541(4) 0.4863(4) 0.2571(3) 0.0397(15) Uani 1 1 d . . .
C89 C 1.1080(4) 0.4821(4) 0.3174(3) 0.0441(16) Uani 1 1 d . . .
C90 C 1.1678(5) 0.5526(5) 0.3642(4) 0.057(2) Uani 1 1 d . . .
H90 H 1.2054 0.5517 0.4052 0.068 Uiso 1 1 calc R . .
C91 C 1.1735(6) 0.6244(5) 0.3521(4) 0.068(2) Uani 1 1 d . . .
H91 H 1.2127 0.672 0.3855 0.082 Uiso 1 1 calc R . .
C92 C 1.1224(5) 0.6260(4) 0.2916(4) 0.058(2) Uani 1 1 d . . .
H92 H 1.1278 0.6753 0.2831 0.07 Uiso 1 1 calc R . .
C93 C 1.0629(5) 0.5577(4) 0.2424(4) 0.0471(17) Uani 1 1 d . . .
C94 C 1.1042(4) 0.4031(4) 0.3281(4) 0.0466(17) Uani 1 1 d . . .
H94 H 1.0366 0.3674 0.3188 0.056 Uiso 1 1 calc R . .
C95 C 1.1498(5) 0.3668(5) 0.2739(4) 0.062(2) Uani 1 1 d . . .
H95A H 1.1466 0.3158 0.281 0.094 Uiso 1 1 calc R . .
H95B H 1.2155 0.4018 0.2797 0.094 Uiso 1 1 calc R . .
H95C H 1.1166 0.3595 0.2263 0.094 Uiso 1 1 calc R . .
C96 C 1.1470(5) 0.4060(5) 0.4020(4) 0.061(2) Uani 1 1 d . . .
H96A H 1.1412 0.353 0.4048 0.092 Uiso 1 1 calc R . .
H96B H 1.1141 0.4259 0.436 0.092 Uiso 1 1 calc R . .
H96C H 1.2134 0.4409 0.413 0.092 Uiso 1 1 calc R . .
C97 C 1.0106(5) 0.5590(4) 0.1733(4) 0.0543(19) Uani 1 1 d . . .
H97 H 0.9453 0.5189 0.1647 0.065 Uiso 1 1 calc R . .
C98 C 1.0040(6) 0.6378(5) 0.1723(5) 0.072(2) Uani 1 1 d . . .
H98A H 0.969 0.6339 0.1263 0.109 Uiso 1 1 calc R . .
H98B H 1.0672 0.6783 0.1804 0.109 Uiso 1 1 calc R . .
H98C H 0.9715 0.652 0.2095 0.109 Uiso 1 1 calc R . .
C99 C 1.0571(6) 0.5347(5) 0.1126(4) 0.066(2) Uani 1 1 d . . .
H99A H 1.0231 0.5351 0.0679 0.1 Uiso 1 1 calc R . .
H99B H 1.0555 0.4817 0.1104 0.1 Uiso 1 1 calc R . .
H99C H 1.1223 0.5717 0.1209 0.1 Uiso 1 1 calc R . .
C1S C 1.0375(9) 0.0304(8) 0.0275(7) 0.130(5) Uiso 1 1 d D . 1
H1S1 H 1.0643 0.003 0.0565 0.156 Uiso 1 1 calc R . 1
H1S2 H 1.0872 0.0577 0.0034 0.156 Uiso 1 1 calc R . 1
C2S C 1.0211(11) 0.0907(9) 0.0759(8) 0.165(6) Uiso 1 1 d D A 1
H2S1 H 0.9724 0.0634 0.1008 0.198 Uiso 1 1 calc R A 1
H2S2 H 0.9931 0.1174 0.0469 0.198 Uiso 1 1 calc R A 1
C3S C 1.0971(9) 0.1524(7) 0.1300(7) 0.121(4) Uiso 1 1 d D A 1
H3S1 H 1.0718 0.1865 0.1583 0.182 Uiso 1 1 calc R A 1
H3S2 H 1.1445 0.1836 0.1072 0.182 Uiso 1 1 calc R A 1
H3S3 H 1.1258 0.1282 0.1606 0.182 Uiso 1 1 calc R A 1
C4S C 0.724(2) 0.6742(18) 0.4578(16) 0.285(13) Uiso 1 1 d D B 1
C5S C 0.801(3) 0.709(2) 0.420(2) 0.357(18) Uiso 1 1 d D B 1
C6S C 0.902(3) 0.756(2) 0.454(2) 0.337(17) Uiso 1 1 d D B 1
C7S C 0.959(3) 0.759(2) 0.396(2) 0.354(18) Uiso 1 1 d D B 1
C8S C 1.062(3) 0.808(2) 0.4102(17) 0.308(15) Uiso 1 1 d D B 1

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
As1 0.0307(3) 0.0306(3) 0.0431(4) 0.0112(3) 0.0022(3) 0.0136(3)
As2 0.0298(3) 0.0308(3) 0.0408(4) 0.0121(3) 0.0062(3) 0.0134(3)
As3 0.0256(3) 0.0280(3) 0.0369(4) 0.0088(3) 0.0054(3) 0.0114(2)
N1 0.029(3) 0.035(3) 0.039(3) 0.015(2) 0.010(2) 0.013(2)
N2 0.033(3) 0.042(3) 0.048(3) 0.016(3) 0.014(3) 0.017(2)
N3 0.031(3) 0.028(3) 0.035(3) 0.012(2) 0.007(2) 0.010(2)
N4 0.052(3) 0.034(3) 0.043(3) 0.012(2) 0.014(3) 0.021(3)
N5 0.020(2) 0.031(3) 0.039(3) 0.010(2) 0.004(2) 0.005(2)
N6 0.029(3) 0.037(3) 0.040(3) 0.006(2) 0.002(2) 0.004(2)
C1 0.034(3) 0.035(3) 0.040(4) 0.013(3) 0.007(3) 0.016(3)
C2 0.034(3) 0.040(4) 0.044(4) 0.015(3) 0.005(3) 0.019(3)
C3 0.033(3) 0.036(3) 0.058(5) 0.020(3) 0.015(3) 0.020(3)
C4 0.033(4) 0.051(4) 0.058(5) 0.024(4) 0.006(3) 0.017(3)
C5 0.042(4) 0.056(5) 0.060(5) 0.013(4) 0.000(4) 0.020(4)
C6 0.049(5) 0.064(5) 0.069(6) 0.009(4) -0.008(4) 0.021(4)
C7 0.039(4) 0.083(6) 0.090(7) 0.024(6) -0.009(4) 0.018(4)
C8 0.041(4) 0.083(6) 0.098(7) 0.030(6) 0.003(5) 0.031(4)
C9 0.043(4) 0.067(5) 0.075(6) 0.018(4) 0.009(4) 0.030(4)
C10 0.030(3) 0.037(3) 0.040(4) 0.018(3) 0.008(3) 0.014(3)
C11 0.032(3) 0.048(4) 0.039(4) 0.013(3) 0.004(3) 0.018(3)
C12 0.051(4) 0.052(4) 0.054(5) 0.014(4) 0.020(4) 0.018(4)
C13 0.041(4) 0.059(5) 0.067(5) 0.019(4) 0.026(4) 0.007(4)
C14 0.048(4) 0.046(4) 0.067(5) 0.017(4) 0.018(4) 0.005(3)
C15 0.042(4) 0.042(4) 0.047(4) 0.017(3) 0.010(3) 0.016(3)
C16 0.037(4) 0.040(4) 0.042(4) 0.010(3) 0.007(3) 0.014(3)
C17 0.050(4) 0.050(4) 0.048(4) 0.009(3) 0.004(3) 0.020(4)
C18 0.045(4) 0.055(4) 0.056(5) 0.011(4) 0.002(3) 0.025(4)
C19 0.052(4) 0.037(4) 0.057(5) 0.016(3) 0.012(4) 0.014(3)
C20 0.074(7) 0.095(8) 0.103(8) -0.030(6) -0.001(6) 0.015(6)
C21 0.170(11) 0.098(8) 0.102(8) 0.062(6) 0.062(8) 0.098(8)
C22 0.039(4) 0.058(4) 0.045(4) 0.009(3) 0.011(3) 0.027(3)
C23 0.041(4) 0.066(5) 0.053(5) 0.016(4) 0.013(3) 0.032(4)
C24 0.062(5) 0.104(7) 0.048(5) 0.026(5) 0.017(4) 0.053(5)
C25 0.053(5) 0.086(6) 0.056(5) -0.010(5) 0.005(4) 0.031(5)
C26 0.073(6) 0.059(5) 0.071(6) 0.004(4) 0.023(5) 0.025(4)
C27 0.063(5) 0.045(4) 0.067(5) 0.009(4) 0.029(4) 0.020(4)
C28 0.069(5) 0.075(5) 0.062(5) 0.032(4) 0.027(4) 0.048(5)
C29 0.108(8) 0.071(6) 0.090(7) 0.022(5) 0.014(6) 0.054(6)
C30 0.077(6) 0.112(8) 0.096(7) 0.067(6) 0.041(5) 0.061(6)
C31 0.124(9) 0.048(5) 0.097(7) 0.025(5) 0.061(7) 0.040(5)
C32 0.189(14) 0.061(6) 0.152(11) 0.033(7) 0.102(10) 0.051(8)
C33 0.167(12) 0.110(9) 0.100(8) 0.055(7) 0.047(8) 0.100(9)
C34 0.026(3) 0.028(3) 0.037(4) 0.010(3) 0.000(3) 0.006(2)
C35 0.032(3) 0.027(3) 0.039(4) 0.009(3) 0.003(3) 0.009(3)
C36 0.040(4) 0.039(4) 0.037(4) 0.007(3) 0.004(3) 0.020(3)
C37 0.040(4) 0.028(3) 0.045(4) 0.009(3) 0.013(3) 0.010(3)
C38 0.049(4) 0.035(4) 0.066(5) 0.020(3) 0.019(4) 0.020(3)
C39 0.067(5) 0.063(5) 0.077(6) 0.020(4) 0.031(5) 0.041(4)
C40 0.086(6) 0.083(6) 0.068(6) 0.022(5) 0.039(5) 0.051(5)
C41 0.073(6) 0.088(6) 0.048(5) 0.020(4) 0.016(4) 0.041(5)
C42 0.049(4) 0.055(4) 0.048(4) 0.014(3) 0.013(3) 0.026(4)
C43 0.035(3) 0.028(3) 0.046(4) 0.016(3) 0.011(3) 0.015(3)
C44 0.037(3) 0.036(3) 0.043(4) 0.014(3) 0.010(3) 0.017(3)
C45 0.050(4) 0.041(4) 0.049(4) 0.014(3) 0.015(3) 0.014(3)
C46 0.049(4) 0.046(4) 0.059(5) 0.019(4) 0.026(4) 0.002(3)
C47 0.034(4) 0.049(4) 0.058(5) 0.019(4) 0.007(3) -0.002(3)
C48 0.033(3) 0.033(3) 0.046(4) 0.014(3) 0.010(3) 0.007(3)
C49 0.043(4) 0.064(5) 0.037(4) 0.018(3) 0.007(3) 0.023(4)
C50 0.045(4) 0.067(5) 0.044(4) 0.006(4) 0.004(3) 0.003(4)
C51 0.071(6) 0.098(7) 0.061(5) 0.035(5) 0.004(4) 0.045(5)
C52 0.030(3) 0.043(4) 0.050(4) 0.015(3) -0.001(3) 0.003(3)
C53 0.064(5) 0.046(4) 0.048(5) 0.016(3) -0.007(4) -0.002(4)
C54 0.040(4) 0.087(6) 0.079(6) 0.042(5) 0.012(4) 0.025(4)
C55 0.068(5) 0.034(4) 0.039(4) 0.009(3) 0.014(3) 0.024(3)
C56 0.067(5) 0.061(5) 0.058(5) 0.033(4) 0.027(4) 0.036(4)
C57 0.086(6) 0.076(6) 0.069(6) 0.050(5) 0.040(5) 0.051(5)
C58 0.115(8) 0.067(5) 0.051(5) 0.030(4) 0.030(5) 0.057(6)
C59 0.093(7) 0.051(5) 0.059(5) 0.019(4) 0.003(5) 0.040(5)
C60 0.073(5) 0.045(4) 0.055(5) 0.017(4) 0.008(4) 0.029(4)
C61 0.063(5) 0.101(7) 0.086(7) 0.069(6) 0.036(5) 0.042(5)
C62 0.145(12) 0.264(18) 0.058(7) 0.002(9) 0.010(7) 0.147(13)
C63 0.059(5) 0.064(5) 0.111(8) 0.023(5) 0.023(5) 0.027(4)
C64 0.059(5) 0.063(5) 0.094(7) 0.032(5) -0.009(5) 0.024(4)
C65 0.086(8) 0.112(9) 0.148(11) 0.063(8) -0.027(8) 0.010(7)
C66 0.083(7) 0.092(8) 0.154(11) 0.052(7) 0.052(7) 0.050(6)
C67 0.030(3) 0.030(3) 0.037(4) 0.009(3) 0.004(3) 0.011(3)
C68 0.026(3) 0.040(3) 0.038(4) 0.010(3) 0.005(3) 0.011(3)
C69 0.029(3) 0.036(3) 0.039(4) 0.010(3) 0.010(3) 0.011(3)
C70 0.018(3) 0.041(4) 0.046(4) 0.011(3) 0.004(3) 0.007(3)
C71 0.036(4) 0.042(4) 0.046(4) 0.007(3) 0.005(3) 0.016(3)
C72 0.047(4) 0.047(4) 0.050(5) -0.004(3) 0.001(3) 0.018(3)
C73 0.035(4) 0.073(5) 0.043(4) 0.004(4) 0.005(3) 0.015(4)
C74 0.033(4) 0.066(5) 0.040(4) 0.018(4) 0.006(3) 0.005(3)
C75 0.030(3) 0.038(4) 0.051(4) 0.015(3) 0.005(3) 0.004(3)
C76 0.024(3) 0.036(3) 0.038(4) 0.012(3) 0.004(3) 0.007(3)
C77 0.027(3) 0.042(4) 0.048(4) 0.013(3) 0.008(3) 0.012(3)
C78 0.037(4) 0.058(5) 0.053(5) 0.017(4) -0.003(3) 0.018(3)
C79 0.036(4) 0.064(5) 0.041(4) 0.011(4) -0.001(3) 0.010(3)
C80 0.036(4) 0.045(4) 0.040(4) 0.003(3) 0.003(3) 0.008(3)
C81 0.028(3) 0.040(4) 0.040(4) 0.009(3) 0.006(3) 0.008(3)
C82 0.033(3) 0.037(4) 0.061(5) 0.012(3) 0.000(3) 0.014(3)
C83 0.046(4) 0.057(5) 0.067(5) 0.009(4) 0.005(4) 0.032(4)
C84 0.060(5) 0.057(5) 0.086(6) 0.025(4) 0.016(5) 0.024(4)
C85 0.041(4) 0.040(4) 0.043(4) 0.002(3) -0.003(3) 0.018(3)
C86 0.049(4) 0.044(4) 0.072(5) 0.003(4) 0.010(4) 0.020(4)
C87 0.070(5) 0.044(4) 0.069(6) 0.012(4) 0.014(4) 0.018(4)
C88 0.033(3) 0.041(4) 0.043(4) 0.012(3) 0.015(3) 0.008(3)
C89 0.032(3) 0.049(4) 0.039(4) 0.007(3) 0.009(3) 0.003(3)
C90 0.043(4) 0.065(5) 0.039(4) 0.008(4) 0.000(3) 0.000(4)
C91 0.065(5) 0.048(5) 0.054(5) 0.002(4) -0.004(4) -0.014(4)
C92 0.055(5) 0.042(4) 0.056(5) 0.009(4) 0.007(4) -0.004(4)
C93 0.040(4) 0.038(4) 0.053(4) 0.010(3) 0.011(3) 0.004(3)
C94 0.026(3) 0.057(4) 0.051(4) 0.012(3) 0.006(3) 0.010(3)
C95 0.042(4) 0.071(5) 0.082(6) 0.019(4) 0.017(4) 0.031(4)
C96 0.044(4) 0.074(5) 0.060(5) 0.025(4) 0.005(4) 0.014(4)
C97 0.043(4) 0.051(4) 0.058(5) 0.019(4) 0.004(4) 0.004(3)
C98 0.064(5) 0.058(5) 0.093(7) 0.032(5) 0.005(5) 0.017(4)
C99 0.081(6) 0.060(5) 0.054(5) 0.023(4) 0.011(4) 0.017(4)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
As1 As2 2.3328(8) . ?
As1 As3 2.4139(9) . ?
As2 N1 1.944(5) . ?
As2 N2 2.010(5) . ?
As3 N3 1.912(5) . ?
As3 N5 1.919(4) . ?
N1 C1 1.326(7) . ?
N1 C10 1.454(7) . ?
N2 C3 1.317(8) . ?
N2 C22 1.448(8) . ?
N3 C34 1.372(7) . ?
N3 C43 1.452(7) . ?
N4 C36 1.255(8) . ?
N4 C55 1.428(8) . ?
N5 C67 1.368(7) . ?
N5 C76 1.445(7) . ?
N6 C69 1.274(7) . ?
N6 C88 1.438(8) . ?
C1 C2 1.399(8) . ?
C2 C3 1.375(9) . ?
C2 C4 1.482(9) . ?
C4 C5 1.382(10) . ?
C4 C9 1.413(9) . ?
C5 C6 1.400(10) . ?
C6 C7 1.392(11) . ?
C7 C8 1.373(12) . ?
C8 C9 1.372(11) . ?
C10 C11 1.399(9) . ?
C10 C15 1.399(9) . ?
C11 C12 1.394(9) . ?
C11 C16 1.525(9) . ?
C12 C13 1.373(10) . ?
C13 C14 1.374(10) . ?
C14 C15 1.404(9) . ?
C15 C19 1.519(9) . ?
C16 C17 1.526(9) . ?
C16 C18 1.540(9) . ?
C19 C21 1.515(10) . ?
C19 C20 1.516(11) . ?
C22 C23 1.402(10) . ?
C22 C27 1.405(10) . ?
C23 C24 1.402(10) . ?
C23 C28 1.520(10) . ?
C24 C25 1.389(12) . ?
C25 C26 1.366(12) . ?
C26 C27 1.383(11) . ?
C27 C31 1.535(12) . ?
C28 C29 1.518(12) . ?
C28 C30 1.526(11) . ?
C31 C32 1.514(13) . ?
C31 C33 1.558(15) . ?
C34 C35 1.367(8) . ?
C35 C36 1.455(8) . ?
C35 C37 1.483(9) . ?
C37 C42 1.371(9) . ?
C37 C38 1.410(9) . ?
C38 C39 1.367(10) . ?
C39 C40 1.359(12) . ?
C40 C41 1.374(11) . ?
C41 C42 1.386(10) . ?
C43 C48 1.396(8) . ?
C43 C44 1.402(9) . ?
C44 C45 1.390(9) . ?
C44 C49 1.513(9) . ?
C45 C46 1.373(10) . ?
C46 C47 1.366(10) . ?
C47 C48 1.396(9) . ?
C48 C52 1.520(9) . ?
C49 C50 1.527(10) . ?
C49 C51 1.541(10) . ?
C52 C53 1.527(10) . ?
C52 C54 1.537(9) . ?
C55 C56 1.402(10) . ?
C55 C60 1.418(10) . ?
C56 C57 1.389(10) . ?
C56 C61 1.512(11) . ?
C57 C58 1.374(12) . ?
C58 C59 1.375(12) . ?
C59 C60 1.390(11) . ?
C60 C64 1.483(12) . ?
C61 C62 1.495(15) . ?
C61 C63 1.500(11) . ?
C64 C65 1.512(13) . ?
C64 C66 1.526(13) . ?
C67 C68 1.363(8) . ?
C68 C69 1.449(8) . ?
C68 C70 1.490(9) . ?
C70 C75 1.392(9) . ?
C70 C71 1.405(9) . ?
C71 C72 1.384(9) . ?
C72 C73 1.384(10) . ?
C73 C74 1.373(10) . ?
C74 C75 1.379(9) . ?
C76 C81 1.409(9) . ?
C76 C77 1.412(8) . ?
C77 C78 1.390(9) . ?
C77 C82 1.524(9) . ?
C78 C79 1.360(10) . ?
C79 C80 1.389(10) . ?
C80 C81 1.399(9) . ?
C81 C85 1.513(9) . ?
C82 C84 1.520(10) . ?
C82 C83 1.538(9) . ?
C85 C86 1.528(9) . ?
C85 C87 1.532(9) . ?
C88 C93 1.390(9) . ?
C88 C89 1.410(9) . ?
C89 C90 1.391(9) . ?
C89 C94 1.522(10) . ?
C90 C91 1.389(11) . ?
C91 C92 1.370(11) . ?
C92 C93 1.386(9) . ?
C93 C97 1.517(10) . ?
C94 C96 1.517(10) . ?
C94 C95 1.524(10) . ?
C97 C98 1.524(10) . ?
C97 C99 1.539(11) . ?
C1S C2S 1.446(13) . ?
C1S C1S 1.46(2) 2_755 ?
C2S C3S 1.466(13) . ?
C4S C5S 1.488(17) . ?
C5S C6S 1.500(17) . ?
C6S C7S 1.529(17) . ?
C7S C8S 1.499(17) . ?

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
As2 As1 As3 89.88(3) . . ?
N1 As2 N2 88.2(2) . . ?
N1 As2 As1 95.13(14) . . ?
N2 As2 As1 107.64(15) . . ?
N3 As3 N5 101.2(2) . . ?
N3 As3 As1 96.97(14) . . ?
N5 As3 As1 104.14(15) . . ?
C1 N1 C10 118.9(5) . . ?
C1 N1 As2 122.7(4) . . ?
C10 N1 As2 117.5(4) . . ?
C3 N2 C22 118.3(5) . . ?
C3 N2 As2 122.1(4) . . ?
C22 N2 As2 119.6(4) . . ?
C34 N3 C43 124.1(5) . . ?
C34 N3 As3 121.5(4) . . ?
C43 N3 As3 113.4(4) . . ?
C36 N4 C55 118.9(5) . . ?
C67 N5 C76 124.4(5) . . ?
C67 N5 As3 123.0(4) . . ?
C76 N5 As3 112.5(4) . . ?
C69 N6 C88 115.9(5) . . ?
N1 C1 C2 127.4(6) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 C4 121.2(6) . . ?
C1 C2 C4 117.6(6) . . ?
N2 C3 C2 126.2(6) . . ?
C5 C4 C9 117.5(7) . . ?
C5 C4 C2 121.2(6) . . ?
C9 C4 C2 121.2(7) . . ?
C4 C5 C6 121.5(7) . . ?
C7 C6 C5 119.2(8) . . ?
C8 C7 C6 120.1(8) . . ?
C9 C8 C7 120.4(8) . . ?
C8 C9 C4 121.2(8) . . ?
C11 C10 C15 122.2(6) . . ?
C11 C10 N1 119.7(5) . . ?
C15 C10 N1 118.0(5) . . ?
C12 C11 C10 116.4(6) . . ?
C12 C11 C16 119.2(6) . . ?
C10 C11 C16 124.4(6) . . ?
C13 C12 C11 123.1(7) . . ?
C12 C13 C14 119.5(7) . . ?
C13 C14 C15 120.6(7) . . ?
C10 C15 C14 118.2(6) . . ?
C10 C15 C19 123.6(6) . . ?
C14 C15 C19 118.0(6) . . ?
C11 C16 C17 111.4(5) . . ?
C11 C16 C18 110.6(5) . . ?
C17 C16 C18 109.7(5) . . ?
C21 C19 C20 110.3(8) . . ?
C21 C19 C15 109.9(7) . . ?
C20 C19 C15 113.2(7) . . ?
C23 C22 C27 122.0(6) . . ?
C23 C22 N2 120.5(6) . . ?
C27 C22 N2 117.4(6) . . ?
C24 C23 C22 117.1(7) . . ?
C24 C23 C28 119.8(7) . . ?
C22 C23 C28 123.0(6) . . ?
C25 C24 C23 121.2(8) . . ?
C26 C25 C24 120.2(8) . . ?
C25 C26 C27 121.4(8) . . ?
C26 C27 C22 118.2(7) . . ?
C26 C27 C31 118.0(7) . . ?
C22 C27 C31 123.7(7) . . ?
C29 C28 C23 110.3(6) . . ?
C29 C28 C30 110.2(7) . . ?
C23 C28 C30 113.1(7) . . ?
C32 C31 C27 113.8(9) . . ?
C32 C31 C33 109.5(9) . . ?
C27 C31 C33 110.3(8) . . ?
C35 C34 N3 131.2(6) . . ?
C34 C35 C36 123.4(6) . . ?
C34 C35 C37 116.0(5) . . ?
C36 C35 C37 120.4(5) . . ?
N4 C36 C35 124.6(6) . . ?
C42 C37 C38 117.2(6) . . ?
C42 C37 C35 122.2(6) . . ?
C38 C37 C35 120.6(6) . . ?
C39 C38 C37 120.3(7) . . ?
C40 C39 C38 121.5(8) . . ?
C39 C40 C41 119.6(8) . . ?
C40 C41 C42 119.4(8) . . ?
C37 C42 C41 122.0(7) . . ?
C48 C43 C44 121.9(6) . . ?
C48 C43 N3 118.9(5) . . ?
C44 C43 N3 119.1(5) . . ?
C45 C44 C43 118.1(6) . . ?
C45 C44 C49 118.9(6) . . ?
C43 C44 C49 123.0(6) . . ?
C46 C45 C44 120.8(7) . . ?
C47 C46 C45 120.3(6) . . ?
C46 C47 C48 121.7(6) . . ?
C43 C48 C47 117.1(6) . . ?
C43 C48 C52 123.5(5) . . ?
C47 C48 C52 119.4(6) . . ?
C44 C49 C50 112.1(6) . . ?
C44 C49 C51 112.3(6) . . ?
C50 C49 C51 111.9(6) . . ?
C48 C52 C53 111.1(5) . . ?
C48 C52 C54 112.1(6) . . ?
C53 C52 C54 110.5(6) . . ?
C56 C55 C60 121.3(6) . . ?
C56 C55 N4 120.9(6) . . ?
C60 C55 N4 117.7(6) . . ?
C57 C56 C55 118.5(7) . . ?
C57 C56 C61 119.8(7) . . ?
C55 C56 C61 121.8(6) . . ?
C58 C57 C56 120.9(8) . . ?
C57 C58 C59 120.3(7) . . ?
C58 C59 C60 121.9(8) . . ?
C59 C60 C55 117.1(8) . . ?
C59 C60 C64 122.6(8) . . ?
C55 C60 C64 120.3(7) . . ?
C62 C61 C63 109.4(8) . . ?
C62 C61 C56 110.9(8) . . ?
C63 C61 C56 114.1(7) . . ?
C60 C64 C65 113.7(9) . . ?
C60 C64 C66 109.8(7) . . ?
C65 C64 C66 113.2(9) . . ?
C68 C67 N5 130.7(6) . . ?
C67 C68 C69 122.4(6) . . ?
C67 C68 C70 116.8(5) . . ?
C69 C68 C70 120.7(5) . . ?
N6 C69 C68 124.5(6) . . ?
C75 C70 C71 118.5(6) . . ?
C75 C70 C68 121.7(6) . . ?
C71 C70 C68 119.8(6) . . ?
C72 C71 C70 119.7(6) . . ?
C71 C72 C73 121.2(7) . . ?
C74 C73 C72 119.0(7) . . ?
C73 C74 C75 121.1(7) . . ?
C74 C75 C70 120.6(6) . . ?
C81 C76 C77 121.7(6) . . ?
C81 C76 N5 119.4(5) . . ?
C77 C76 N5 118.9(5) . . ?
C78 C77 C76 116.7(6) . . ?
C78 C77 C82 119.6(6) . . ?
C76 C77 C82 123.6(6) . . ?
C79 C78 C77 122.9(7) . . ?
C78 C79 C80 120.0(6) . . ?
C79 C80 C81 120.5(6) . . ?
C80 C81 C76 118.0(6) . . ?
C80 C81 C85 118.8(6) . . ?
C76 C81 C85 123.1(6) . . ?
C84 C82 C77 114.3(6) . . ?
C84 C82 C83 108.7(6) . . ?
C77 C82 C83 111.1(5) . . ?
C81 C85 C86 112.1(6) . . ?
C81 C85 C87 111.8(6) . . ?
C86 C85 C87 108.8(6) . . ?
C93 C88 C89 121.9(6) . . ?
C93 C88 N6 118.0(6) . . ?
C89 C88 N6 120.0(6) . . ?
C90 C89 C88 117.5(7) . . ?
C90 C89 C94 121.8(7) . . ?
C88 C89 C94 120.6(6) . . ?
C91 C90 C89 121.1(7) . . ?
C92 C91 C90 119.6(7) . . ?
C91 C92 C93 121.8(7) . . ?
C92 C93 C88 117.9(7) . . ?
C92 C93 C97 122.0(7) . . ?
C88 C93 C97 120.0(6) . . ?
C96 C94 C89 114.4(6) . . ?
C96 C94 C95 110.3(6) . . ?
C89 C94 C95 110.0(6) . . ?
C93 C97 C98 114.4(7) . . ?
C93 C97 C99 109.4(6) . . ?
C98 C97 C99 109.6(6) . . ?
C2S C1S C1S 122.0(17) . 2_755 ?
C1S C2S C3S 121.6(14) . . ?
C4S C5S C6S 126(4) . . ?
C5S C6S C7S 108(3) . . ?
C8S C7S C6S 122(4) . . ?

#===END