#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104153.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7104153
loop_
_publ_author_name
'Hitchcock, Peter B'
'Lappert, Michael F'
'Li, Gang'
'Protchenko, Andrey V'
_publ_section_title
;
 beta-Diiminato complexes of arsenic including the formally AsI
 compound [As3L3] [L = [N(C6H3Pri2-2,6)C(H)]2CPh].
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              428
_journal_page_last               429
_journal_paper_doi               10.1039/b819723g
_journal_volume                  34
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C99 H123 As3 N6, 1.5(C6 H14)'
_chemical_formula_sum            'C108 H144 As3 N6'
_chemical_formula_weight         1751.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-12-22T09:47:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.334(2)
_cell_angle_beta                 96.248(1)
_cell_angle_gamma                110.643(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5396(4)
_cell_length_b                   18.7915(4)
_cell_length_c                   19.6985(5)
_cell_measurement_reflns_used    222463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     5177.5(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.09
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67547
_diffrn_reflns_theta_full        26.7
_diffrn_reflns_theta_max         26.7
_diffrn_reflns_theta_min         3.45
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.8747
_exptl_absorpt_correction_T_min  0.8069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1866
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         20830
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²+19.8033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                13637
_reflns_number_total             20830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819723g.txt
_cod_data_source_block           (2)-dec3204
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_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_
_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) . . ?
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) . ?
