# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah166a
_database_code_depnum_ccdc_archive 'CCDC 1421413'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H59 As N4, 2.5 (C6 H6)'
_chemical_formula_sum            'C72 H74 As N4'
_chemical_formula_weight         1070.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8398(18)
_cell_length_b                   16.340(3)
_cell_length_c                   17.690(3)
_cell_angle_alpha                85.439(6)
_cell_angle_beta                 75.150(5)
_cell_angle_gamma                82.111(6)
_cell_volume                     2996.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2707
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      18.12

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1134
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.612
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46291
_diffrn_reflns_av_unetI/netI     0.1691
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             10440
_reflns_number_gt                5013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 
 The disordered benzene molecule was split into two parts, which were fixed in 
 their geometry (AFIX 66). 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10440
_refine_ls_number_parameters     685
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.20550(5) 0.12534(3) 0.38040(3) 0.04207(18) Uani 1 1 d . . . . .
N1 N 0.2137(3) 0.15692(19) 0.27515(17) 0.0275(8) Uani 1 1 d . . . . .
N2 N 0.3000(3) 0.20462(19) 0.23702(18) 0.0291(8) Uani 1 1 d . . . . .
N3 N 0.3697(3) 0.22338(19) 0.28507(18) 0.0280(8) Uani 1 1 d . . . . .
N4 N 0.4106(3) 0.20899(19) 0.40951(19) 0.0339(9) Uani 1 1 d . . . . .
C1 C 0.1308(4) 0.1325(3) 0.2301(2) 0.0299(11) Uani 1 1 d . . . . .
C2 C 0.0689(4) 0.1915(3) 0.1852(2) 0.0315(11) Uani 1 1 d . . . . .
C3 C 0.0030(4) 0.1621(3) 0.1369(2) 0.0356(11) Uani 1 1 d . . . . .
H3 H -0.0360 0.2007 0.1042 0.043 Uiso 1 1 calc R U . . .
C4 C -0.0078(4) 0.0798(3) 0.1348(2) 0.0419(12) Uani 1 1 d . . . . .
H4 H -0.0490 0.0614 0.0990 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0418(4) 0.0243(3) 0.1852(2) 0.0401(12) Uani 1 1 d . . . . .
H5 H 0.0286 -0.0322 0.1866 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1114(4) 0.0486(3) 0.2343(2) 0.0315(11) Uani 1 1 d . . . . .
C7 C 0.0481(4) 0.2848(3) 0.1915(3) 0.0344(11) Uani 1 1 d . . . . .
C8 C -0.0352(4) 0.3175(3) 0.2599(2) 0.0375(11) Uani 1 1 d . . . . .
C9 C -0.0742(4) 0.4021(3) 0.2600(3) 0.0464(13) Uani 1 1 d . . . . .
H9 H -0.1289 0.4245 0.3066 0.056 Uiso 1 1 calc R U . . .
C10 C -0.0374(5) 0.4551(3) 0.1959(3) 0.0506(13) Uani 1 1 d . . . . .
C11 C 0.0437(4) 0.4214(3) 0.1294(3) 0.0477(13) Uani 1 1 d . . . . .
H11 H 0.0707 0.4568 0.0846 0.057 Uiso 1 1 calc R U . . .
C12 C 0.0875(4) 0.3370(3) 0.1258(2) 0.0380(12) Uani 1 1 d . . . . .
C13 C -0.0898(4) 0.2636(3) 0.3311(2) 0.0496(13) Uani 1 1 d . . . . .
H13A H -0.1563 0.2971 0.3685 0.074 Uiso 1 1 calc R U . . .
H13B H -0.0209 0.2400 0.3559 0.074 Uiso 1 1 calc R U . . .
H13C H -0.1276 0.2187 0.3150 0.074 Uiso 1 1 calc R U . . .
C14 C -0.0861(5) 0.5466(3) 0.1986(4) 0.0864(19) Uani 1 1 d . . . . .
H14A H -0.0269 0.5759 0.2169 0.130 Uiso 1 1 calc R U . . .
H14B H -0.1717 0.5546 0.2346 0.130 Uiso 1 1 calc R U . . .
H14C H -0.0911 0.5683 0.1461 0.130 Uiso 1 1 calc R U . . .
C15 C 0.1724(4) 0.3050(3) 0.0493(2) 0.0545(14) Uani 1 1 d . . . . .
H15A H 0.2121 0.2487 0.0583 0.082 Uiso 1 1 calc R U . . .
H15B H 0.2397 0.3411 0.0286 0.082 Uiso 1 1 calc R U . . .
H15C H 0.1203 0.3046 0.0115 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1515(4) -0.0172(3) 0.2903(2) 0.0335(11) Uani 1 1 d . . . . .
C17 C 0.0619(4) -0.0378(3) 0.3599(2) 0.0371(12) Uani 1 1 d . . . . .
C18 C 0.0958(5) -0.1057(3) 0.4058(2) 0.0416(12) Uani 1 1 d . . . . .
H18 H 0.0357 -0.1196 0.4529 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2139(5) -0.1543(3) 0.3857(3) 0.0425(12) Uani 1 1 d . . . . .
C20 C 0.2994(4) -0.1324(3) 0.3166(3) 0.0433(12) Uani 1 1 d . . . . .
H20 H 0.3808 -0.1648 0.3018 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2711(4) -0.0651(3) 0.2680(2) 0.0366(11) Uani 1 1 d . . . . .
C22 C -0.0695(4) 0.0116(3) 0.3853(2) 0.0442(12) Uani 1 1 d . . . . .
H22A H -0.0760 0.0594 0.3488 0.066 Uiso 0.53(6) 1 calc R U P A 1
H22B H -0.0814 0.0306 0.4381 0.066 Uiso 0.53(6) 1 calc R U P A 1
H22C H -0.1360 -0.0234 0.3853 0.066 Uiso 0.53(6) 1 calc R U P A 1
H22D H -0.1180 0.0083 0.3461 0.066 Uiso 0.47(6) 1 calc R U P A 2
H22E H -0.0595 0.0694 0.3902 0.066 Uiso 0.47(6) 1 calc R U P A 2
H22F H -0.1159 -0.0112 0.4359 0.066 Uiso 0.47(6) 1 calc R U P A 2
C23 C 0.2455(5) -0.2303(3) 0.4352(3) 0.0661(16) Uani 1 1 d . . . . .
H23A H 0.1852 -0.2281 0.4870 0.099 Uiso 1 1 calc R U . . .
H23B H 0.3334 -0.2320 0.4409 0.099 Uiso 1 1 calc R U . . .
H23C H 0.2382 -0.2800 0.4098 0.099 Uiso 1 1 calc R U . . .
C24 C 0.3683(4) -0.0446(3) 0.1931(2) 0.0519(13) Uani 1 1 d . . . . .
H24A H 0.4425 -0.0875 0.1851 0.078 Uiso 1 1 calc R U . . .
H24B H 0.3967 0.0090 0.1968 0.078 Uiso 1 1 calc R U . . .
H24C H 0.3288 -0.0421 0.1488 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4794(4) 0.2670(3) 0.2499(2) 0.0298(10) Uani 1 1 d . . . . .
C26 C 0.4922(4) 0.3412(2) 0.2803(2) 0.0295(10) Uani 1 1 d . . . . .
C27 C 0.6016(4) 0.3796(3) 0.2457(2) 0.0378(12) Uani 1 1 d . . . . .
H27 H 0.6132 0.4292 0.2663 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6935(4) 0.3474(3) 0.1821(2) 0.0399(12) Uani 1 1 d . . . . .
H28 H 0.7669 0.3747 0.1589 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6773(4) 0.2755(3) 0.1531(2) 0.0367(11) Uani 1 1 d . . . . .
H29 H 0.7392 0.2545 0.1083 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5735(4) 0.2321(3) 0.1867(2) 0.0309(11) Uani 1 1 d . . . . .
C31 C 0.3969(4) 0.3870(2) 0.3450(2) 0.0305(11) Uani 1 1 d . . . . .
C32 C 0.2822(4) 0.4299(3) 0.3312(2) 0.0328(11) Uani 1 1 d . . . . .
C33 C 0.2032(4) 0.4807(3) 0.3877(3) 0.0382(11) Uani 1 1 d . . . . .
H33 H 0.1254 0.5089 0.3783 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2335(4) 0.4919(3) 0.4571(3) 0.0386(12) Uani 1 1 d . . . . .
C35 C 0.3466(4) 0.4499(3) 0.4698(2) 0.0388(12) Uani 1 1 d . . . . .
H35 H 0.3680 0.4567 0.5175 0.047 Uiso 1 1 calc R U . . .
C36 C 0.4299(4) 0.3983(3) 0.4157(2) 0.0341(11) Uani 1 1 d . . . . .
C37 C 0.2454(4) 0.4230(3) 0.2559(2) 0.0469(13) Uani 1 1 d . . . . .
H37A H 0.2086 0.3711 0.2575 0.070 Uiso 1 1 calc R U . . .
H37B H 0.3219 0.4235 0.2120 0.070 Uiso 1 1 calc R U . . .
H37C H 0.1818 0.4698 0.2489 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1463(4) 0.5477(3) 0.5180(3) 0.0570(14) Uani 1 1 d . . . . .
H38A H 0.1136 0.5147 0.5659 0.085 Uiso 1 1 calc R U . . .
H38B H 0.0740 0.5751 0.4980 0.085 Uiso 1 1 calc R U . . .
H38C H 0.1947 0.5896 0.5295 0.085 Uiso 1 1 calc R U . . .
C39 C 0.5545(4) 0.3566(3) 0.4325(3) 0.0449(12) Uani 1 1 d . . . . .
H39A H 0.5442 0.3497 0.4892 0.067 Uiso 1 1 calc R U . . .
H39B H 0.6236 0.3908 0.4096 0.067 Uiso 1 1 calc R U . . .
H39C H 0.5763 0.3023 0.4094 0.067 Uiso 1 1 calc R U . . .
C40 C 0.5817(4) 0.1493(3) 0.1535(2) 0.0323(11) Uani 1 1 d . . . . .
C41 C 0.5596(4) 0.1437(3) 0.0801(2) 0.0414(12) Uani 1 1 d . . . . .
C42 C 0.5974(5) 0.0687(3) 0.0434(3) 0.0527(14) Uani 1 1 d . . . . .
H42 H 0.5809 0.0643 -0.0062 0.063 Uiso 1 1 calc R U . . .
C43 C 0.6578(4) 0.0007(3) 0.0765(3) 0.0457(13) Uani 1 1 d . . . . .
C44 C 0.6786(4) 0.0070(3) 0.1495(3) 0.0442(12) Uani 1 1 d . . . . .
H44 H 0.7200 -0.0395 0.1729 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6403(4) 0.0803(3) 0.1898(2) 0.0366(11) Uani 1 1 d . . . . .
C46 C 0.5016(5) 0.2185(3) 0.0400(3) 0.0653(16) Uani 1 1 d . . . . .
H46A H 0.5661 0.2567 0.0204 0.098 Uiso 1 1 calc R U . . .
H46B H 0.4278 0.2463 0.0775 0.098 Uiso 1 1 calc R U . . .
H46C H 0.4730 0.2012 -0.0038 0.098 Uiso 1 1 calc R U . . .
C47 C 0.7030(5) -0.0791(3) 0.0347(3) 0.0708(17) Uani 1 1 d . . . . .
H47A H 0.6564 -0.1233 0.0647 0.106 Uiso 1 1 calc R U . . .
H47B H 0.7954 -0.0937 0.0298 0.106 Uiso 1 1 calc R U . . .
H47C H 0.6866 -0.0721 -0.0176 0.106 Uiso 1 1 calc R U . . .
C48 C 0.6692(5) 0.0868(3) 0.2679(3) 0.0525(14) Uani 1 1 d . . . . .
H48A H 0.7063 0.0327 0.2852 0.079 Uiso 1 1 calc R U . . .
H48B H 0.5895 0.1051 0.3065 0.079 Uiso 1 1 calc R U . . .
H48C H 0.7304 0.1270 0.2629 0.079 Uiso 1 1 calc R U . . .
C49 C 0.3404(4) 0.1929(2) 0.3648(2) 0.0300(11) Uani 1 1 d . . . . .
C50 C 0.3682(5) 0.1851(3) 0.4905(2) 0.0370(12) Uani 1 1 d . . . . .
C51 C 0.4555(5) 0.1330(3) 0.5246(3) 0.0440(13) Uani 1 1 d . . . . .
C52 C 0.4200(6) 0.1087(3) 0.6038(3) 0.0553(15) Uani 1 1 d . . . . .
H52 H 0.4778 0.0723 0.6269 0.066 Uiso 1 1 calc R U . . .
C53 C 0.3000(7) 0.1379(3) 0.6483(3) 0.0641(17) Uani 1 1 d . . . . .
H53 H 0.2748 0.1210 0.7021 0.077 Uiso 1 1 calc R U . . .
C54 C 0.2167(5) 0.1912(3) 0.6155(3) 0.0550(14) Uani 1 1 d . . . . .
H54 H 0.1350 0.2110 0.6474 0.066 Uiso 1 1 calc R U . . .
C55 C 0.2482(5) 0.2172(3) 0.5371(3) 0.0424(13) Uani 1 1 d . . . . .
C56 C 0.5863(5) 0.0997(3) 0.4757(3) 0.0581(15) Uani 1 1 d . . . . .
H56A H 0.6414 0.0767 0.5102 0.087 Uiso 1 1 calc R U . . .
H56B H 0.6255 0.1446 0.4420 0.087 Uiso 1 1 calc R U . . .
H56C H 0.5767 0.0563 0.4432 0.087 Uiso 1 1 calc R U . . .
C57 C 0.1556(4) 0.2807(3) 0.5066(2) 0.0476(13) Uani 1 1 d . . . . .
H57A H 0.1150 0.3207 0.5468 0.071 Uiso 1 1 calc R U . . .
H57B H 0.0894 0.2530 0.4938 0.071 Uiso 1 1 calc R U . . .
H57C H 0.2024 0.3096 0.4595 0.071 Uiso 1 1 calc R U . . .
C58 C 0.5330(6) 0.6392(4) 0.1620(4) 0.0809(19) Uani 1 1 d . . . . .
H58 H 0.5187 0.6271 0.1135 0.097 Uiso 1 1 calc R U . . .
C59 C 0.6092(5) 0.6973(3) 0.1643(3) 0.0696(16) Uani 1 1 d . . . . .
H59 H 0.6468 0.7270 0.1176 0.084 Uiso 1 1 calc R U . . .
C60 C 0.6322(5) 0.7133(3) 0.2338(4) 0.0726(17) Uani 1 1 d . . . . .
H60 H 0.6880 0.7530 0.2351 0.087 Uiso 1 1 calc R U . . .
C61 C 0.5750(6) 0.6723(4) 0.3017(3) 0.0745(17) Uani 1 1 d . . . . .
H61 H 0.5895 0.6842 0.3502 0.089 Uiso 1 1 calc R U . . .
C62 C 0.4965(6) 0.6137(4) 0.2991(4) 0.0791(19) Uani 1 1 d . . . . .
H62 H 0.4567 0.5846 0.3457 0.095 Uiso 1 1 calc R U . . .
C63 C 0.4764(6) 0.5979(4) 0.2293(5) 0.092(2) Uani 1 1 d . . . . .
H63 H 0.4223 0.5575 0.2273 0.110 Uiso 1 1 calc R U . . .
C64 C 0.3857(6) 0.4847(4) 0.0484(3) 0.0698(17) Uani 1 1 d . . . . .
H64 H 0.3049 0.4748 0.0820 0.084 Uiso 1 1 calc R U . . .
C65 C 0.4951(6) 0.4429(3) 0.0621(3) 0.0656(16) Uani 1 1 d . . . . .
H65 H 0.4920 0.4033 0.1047 0.079 Uiso 1 1 calc R U . . .
C66 C 0.6094(6) 0.4588(4) 0.0137(3) 0.0815(19) Uani 1 1 d . . . . .
H66 H 0.6871 0.4304 0.0230 0.098 Uiso 1 1 calc R U . . .
C67A C 0.1209(7) 0.7053(4) 0.0754(3) 0.071(2) Uiso 0.495(3) 1 d G . P B 1
H67A H 0.1342 0.6778 0.0281 0.085 Uiso 0.495(3) 1 calc R U P B 1
C68A C 0.2079(6) 0.6869(4) 0.1218(4) 0.073(3) Uiso 0.495(3) 1 d G . P B 1
H68A H 0.2807 0.6468 0.1062 0.088 Uiso 0.495(3) 1 calc R U P B 1
C69A C 0.1885(7) 0.7271(5) 0.1909(4) 0.075(3) Uiso 0.495(3) 1 d G . P B 1
H69A H 0.2480 0.7146 0.2226 0.090 Uiso 0.495(3) 1 calc R U P B 1
C70A C 0.0820(7) 0.7858(4) 0.2137(3) 0.071(2) Uiso 0.495(3) 1 d G . P B 1
H70A H 0.0688 0.8133 0.2610 0.085 Uiso 0.495(3) 1 calc R U P B 1
C71A C -0.0050(6) 0.8042(4) 0.1674(4) 0.073(3) Uiso 0.495(3) 1 d G . P B 1
H71A H -0.0777 0.8443 0.1830 0.088 Uiso 0.495(3) 1 calc R U P B 1
C72A C 0.0144(6) 0.7639(4) 0.0982(4) 0.075(3) Uiso 0.495(3) 1 d G . P B 1
H72A H -0.0450 0.7765 0.0665 0.090 Uiso 0.495(3) 1 calc R U P B 1
C67B C 0.180(2) 0.8194(17) 0.0798(15) 0.048(6) Uiso 0.174(3) 1 d G . P C 2
H67B H 0.2478 0.8404 0.0408 0.058 Uiso 0.174(3) 1 calc R U P C 2
C68B C 0.2068(18) 0.775(2) 0.1451(18) 0.075(8) Uiso 0.174(3) 1 d G . P C 2
H68B H 0.2925 0.7651 0.1508 0.090 Uiso 0.174(3) 1 calc R U P C 2
C69B C 0.108(3) 0.7439(19) 0.2022(13) 0.098(10) Uiso 0.174(3) 1 d G . P C 2
H69B H 0.1261 0.7133 0.2468 0.117 Uiso 0.174(3) 1 calc R U P C 2
C70B C -0.017(2) 0.7578(15) 0.1939(13) 0.048(6) Uiso 0.174(3) 1 d G . P C 2
H70B H -0.0850 0.7368 0.2329 0.058 Uiso 0.174(3) 1 calc R U P C 2
C71B C -0.0439(17) 0.8026(19) 0.1285(16) 0.075(8) Uiso 0.174(3) 1 d G . P C 2
H71B H -0.1296 0.8121 0.1228 0.090 Uiso 0.174(3) 1 calc R U P C 2
C72B C 0.055(3) 0.8334(19) 0.0715(12) 0.098(10) Uiso 0.174(3) 1 d G . P C 2
H72B H 0.0368 0.8639 0.0268 0.117 Uiso 0.174(3) 1 calc R U P C 2
C67C C 0.1441(18) 0.8370(10) 0.0638(7) 0.084(5) Uiso 0.331(3) 1 d G . P D 3
H67C H 0.1800 0.8700 0.0190 0.101 Uiso 0.331(3) 1 calc R U P D 3
C68C C 0.2181(10) 0.8053(11) 0.1155(11) 0.078(4) Uiso 0.331(3) 1 d G . P D 3
H68C H 0.3046 0.8166 0.1059 0.094 Uiso 0.331(3) 1 calc R U P D 3
C69C C 0.1656(17) 0.7570(10) 0.1811(10) 0.090(5) Uiso 0.331(3) 1 d G . P D 3
H69C H 0.2162 0.7353 0.2163 0.109 Uiso 0.331(3) 1 calc R U P D 3
C70C C 0.0391(18) 0.7404(9) 0.1951(7) 0.084(5) Uiso 0.331(3) 1 d G . P D 3
H70C H 0.0033 0.7075 0.2399 0.101 Uiso 0.331(3) 1 calc R U P D 3
C71C C -0.0349(9) 0.7722(10) 0.1434(10) 0.078(4) Uiso 0.331(3) 1 d G . P D 3
H71C H -0.1213 0.7609 0.1530 0.094 Uiso 0.331(3) 1 calc R U P D 3
C72C C 0.0176(16) 0.8205(9) 0.0778(9) 0.090(5) Uiso 0.331(3) 1 d G . P D 3
H72C H -0.0330 0.8421 0.0426 0.109 Uiso 0.331(3) 1 calc R U P D 3


#==============================================================================

# 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 N1 1.875(3) . ?
As1 C49 1.902(4) . ?
N1 N2 1.316(4) . ?
N1 C1 1.455(5) . ?
N2 N3 1.349(4) . ?
N3 C49 1.428(5) . ?
N3 C25 1.446(5) . ?
N4 C49 1.293(5) . ?
N4 C50 1.428(5) . ?
C1 C2 1.409(5) . ?
C1 C6 1.409(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.518(6) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(5) . ?
C5 H5 0.9500 . ?
C6 C16 1.501(5) . ?
C7 C12 1.396(5) . ?
C7 C8 1.406(5) . ?
C8 C9 1.389(6) . ?
C8 C13 1.515(6) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 C14 1.515(6) . ?
C11 C12 1.397(6) . ?
C11 H11 0.9500 . ?
C12 C15 1.514(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.399(6) . ?
C16 C17 1.408(5) . ?
C17 C18 1.386(6) . ?
C17 C22 1.515(6) . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C19 C23 1.514(6) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.513(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.403(5) . ?
C25 C30 1.404(5) . ?
C26 C27 1.395(5) . ?
C26 C31 1.502(5) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C40 1.500(6) . ?
C31 C32 1.409(5) . ?
C31 C36 1.418(5) . ?
C32 C33 1.387(5) . ?
C32 C37 1.501(5) . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(6) . ?
C34 C38 1.511(5) . ?
C35 C36 1.386(5) . ?
C35 H35 0.9500 . ?
C36 C39 1.516(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.390(5) . ?
C40 C45 1.410(5) . ?
C41 C42 1.395(6) . ?
C41 C46 1.508(6) . ?
C42 C43 1.378(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(6) . ?
C43 C47 1.511(6) . ?
C44 C45 1.400(6) . ?
C44 H44 0.9500 . ?
C45 C48 1.508(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C51 1.405(6) . ?
C50 C55 1.406(6) . ?
C51 C52 1.396(6) . ?
C51 C56 1.512(6) . ?
C52 C53 1.380(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(6) . ?
C54 H54 0.9500 . ?
C55 C57 1.509(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.350(7) . ?
C58 C63 1.363(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.368(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.371(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.376(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.357(7) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.353(7) . ?
C64 C66 1.373(7) 2_665 ?
C64 H64 0.9500 . ?
C65 C66 1.359(7) . ?
C65 H65 0.9500 . ?
C66 C64 1.373(7) 2_665 ?
C66 H66 0.9500 . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
C67B C68B 1.3900 . ?
C67B C72B 1.3900 . ?
C67B H67B 0.9500 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B C70B 1.3900 . ?
C69B H69B 0.9500 . ?
C70B C71B 1.3900 . ?
C70B H70B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B H71B 0.9500 . ?
C72B H72B 0.9500 . ?
C67C C68C 1.3900 . ?
C67C C72C 1.3900 . ?
C67C H67C 0.9500 . ?
C68C C69C 1.3900 . ?
C68C H68C 0.9500 . ?
C69C C70C 1.3900 . ?
C69C H69C 0.9500 . ?
C70C C71C 1.3900 . ?
C70C H70C 0.9500 . ?
C71C C72C 1.3900 . ?
C71C H71C 0.9500 . ?
C72C H72C 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
N1 As1 C49 82.71(16) . . ?
N2 N1 C1 115.5(3) . . ?
N2 N1 As1 119.4(2) . . ?
C1 N1 As1 125.1(3) . . ?
N1 N2 N3 109.8(3) . . ?
N2 N3 C49 119.4(3) . . ?
N2 N3 C25 116.9(3) . . ?
C49 N3 C25 123.4(3) . . ?
C49 N4 C50 116.3(4) . . ?
C2 C1 C6 120.9(4) . . ?
C2 C1 N1 120.9(4) . . ?
C6 C1 N1 118.2(4) . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 C7 114.6(4) . . ?
C1 C2 C7 127.5(4) . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 C16 116.0(4) . . ?
C1 C6 C16 126.2(4) . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 C2 120.7(4) . . ?
C8 C7 C2 118.0(4) . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 C13 119.1(4) . . ?
C7 C8 C13 122.6(4) . . ?
C10 C9 C8 123.3(4) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
C11 C10 C9 117.4(4) . . ?
C11 C10 C14 121.6(5) . . ?
C9 C10 C14 121.0(5) . . ?
C10 C11 C12 122.1(5) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C11 119.2(4) . . ?
C7 C12 C15 122.4(4) . . ?
C11 C12 C15 118.4(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.4(4) . . ?
C21 C16 C6 119.5(4) . . ?
C17 C16 C6 119.5(4) . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 C22 119.6(4) . . ?
C16 C17 C22 121.9(4) . . ?
C17 C18 C19 122.7(4) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C20 C19 C18 117.2(4) . . ?
C20 C19 C23 121.4(5) . . ?
C18 C19 C23 121.3(4) . . ?
C19 C20 C21 122.8(4) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 118.4(4) . . ?
C20 C21 C24 120.3(4) . . ?
C16 C21 C24 121.3(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C22 H22D 109.5 . . ?
C17 C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C17 C22 H22F 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 121.3(4) . . ?
C26 C25 N3 120.1(4) . . ?
C30 C25 N3 118.5(4) . . ?
C27 C26 C25 117.9(4) . . ?
C27 C26 C31 115.2(4) . . ?
C25 C26 C31 126.8(4) . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C25 117.7(4) . . ?
C29 C30 C40 114.4(4) . . ?
C25 C30 C40 127.8(4) . . ?
C32 C31 C36 119.2(4) . . ?
C32 C31 C26 119.8(4) . . ?
C36 C31 C26 120.3(4) . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 C37 119.4(4) . . ?
C31 C32 C37 121.4(4) . . ?
C34 C33 C32 122.3(4) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C33 117.9(4) . . ?
C35 C34 C38 120.5(4) . . ?
C33 C34 C38 121.6(4) . . ?
C34 C35 C36 122.6(4) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 118.7(4) . . ?
C35 C36 C39 119.7(4) . . ?
C31 C36 C39 121.6(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 120.4(4) . . ?
C41 C40 C30 120.5(4) . . ?
C45 C40 C30 117.5(4) . . ?
C40 C41 C42 118.6(4) . . ?
C40 C41 C46 120.3(4) . . ?
C42 C41 C46 121.1(4) . . ?
C43 C42 C41 122.4(4) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 118.4(4) . . ?
C42 C43 C47 121.8(4) . . ?
C44 C43 C47 119.7(5) . . ?
C43 C44 C45 121.6(4) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C40 118.5(4) . . ?
C44 C45 C48 120.7(4) . . ?
C40 C45 C48 120.7(4) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 N3 118.7(4) . . ?
N4 C49 As1 132.4(3) . . ?
N3 C49 As1 108.6(3) . . ?
C51 C50 C55 120.2(4) . . ?
C51 C50 N4 117.4(4) . . ?
C55 C50 N4 122.2(4) . . ?
C52 C51 C50 119.9(5) . . ?
C52 C51 C56 119.2(5) . . ?
C50 C51 C56 120.9(4) . . ?
C53 C52 C51 119.3(5) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 122.0(5) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 H54 119.0 . . ?
C54 C55 C50 117.9(5) . . ?
C54 C55 C57 118.9(5) . . ?
C50 C55 C57 123.2(4) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 120.1(6) . . ?
C59 C58 H58 120.0 . . ?
C63 C58 H58 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.1(5) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C62 119.6(6) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C63 C62 C61 119.3(6) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C58 120.9(6) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C65 C64 C66 120.5(5) . 2_665 ?
C65 C64 H64 119.8 . . ?
C66 C64 H64 119.8 2_665 . ?
C64 C65 C66 118.6(5) . . ?
C64 C65 H65 120.7 . . ?
C66 C65 H65 120.7 . . ?
C65 C66 C64 120.9(5) . 2_665 ?
C65 C66 H66 119.5 . . ?
C64 C66 H66 119.5 2_665 . ?
C68A C67A C72A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C72A C67A H67A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C68B C67B C72B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C72B C67B H67B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C71B C72B C67B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C67B C72B H72B 120.0 . . ?
C68C C67C C72C 120.0 . . ?
C68C C67C H67C 120.0 . . ?
C72C C67C H67C 120.0 . . ?
C69C C68C C67C 120.0 . . ?
C69C C68C H68C 120.0 . . ?
C67C C68C H68C 120.0 . . ?
C68C C69C C70C 120.0 . . ?
C68C C69C H69C 120.0 . . ?
C70C C69C H69C 120.0 . . ?
C71C C70C C69C 120.0 . . ?
C71C C70C H70C 120.0 . . ?
C69C C70C H70C 120.0 . . ?
C70C C71C C72C 120.0 . . ?
C70C C71C H71C 120.0 . . ?
C72C C71C H71C 120.0 . . ?
C71C C72C C67C 120.0 . . ?
C71C C72C H72C 120.0 . . ?
C67C C72C H72C 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C49 As1 N1 N2 1.8(3) . . . . ?
C49 As1 N1 C1 -178.5(3) . . . . ?
C1 N1 N2 N3 179.5(3) . . . . ?
As1 N1 N2 N3 -0.7(4) . . . . ?
N1 N2 N3 C49 -1.3(5) . . . . ?
N1 N2 N3 C25 172.6(3) . . . . ?
N2 N1 C1 C2 -48.8(5) . . . . ?
As1 N1 C1 C2 131.4(3) . . . . ?
N2 N1 C1 C6 133.0(4) . . . . ?
As1 N1 C1 C6 -46.8(5) . . . . ?
C6 C1 C2 C3 -8.8(6) . . . . ?
N1 C1 C2 C3 173.0(3) . . . . ?
C6 C1 C2 C7 161.4(4) . . . . ?
N1 C1 C2 C7 -16.8(6) . . . . ?
C1 C2 C3 C4 3.0(6) . . . . ?
C7 C2 C3 C4 -168.4(4) . . . . ?
C2 C3 C4 C5 3.7(6) . . . . ?
C3 C4 C5 C6 -4.9(6) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C4 C5 C6 C16 175.7(4) . . . . ?
C2 C1 C6 C5 7.8(6) . . . . ?
N1 C1 C6 C5 -174.0(3) . . . . ?
C2 C1 C6 C16 -168.3(4) . . . . ?
N1 C1 C6 C16 9.9(6) . . . . ?
C3 C2 C7 C12 -63.2(5) . . . . ?
C1 C2 C7 C12 126.4(4) . . . . ?
C3 C2 C7 C8 103.3(4) . . . . ?
C1 C2 C7 C8 -67.1(6) . . . . ?
C12 C7 C8 C9 -1.1(6) . . . . ?
C2 C7 C8 C9 -167.7(4) . . . . ?
C12 C7 C8 C13 175.2(4) . . . . ?
C2 C7 C8 C13 8.6(6) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
C13 C8 C9 C10 -175.0(4) . . . . ?
C8 C9 C10 C11 -1.0(7) . . . . ?
C8 C9 C10 C14 178.2(4) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C14 C10 C11 C12 -178.9(4) . . . . ?
C8 C7 C12 C11 0.4(6) . . . . ?
C2 C7 C12 C11 166.7(4) . . . . ?
C8 C7 C12 C15 -177.3(4) . . . . ?
C2 C7 C12 C15 -11.0(6) . . . . ?
C10 C11 C12 C7 0.0(7) . . . . ?
C10 C11 C12 C15 177.8(4) . . . . ?
C5 C6 C16 C21 91.3(5) . . . . ?
C1 C6 C16 C21 -92.5(5) . . . . ?
C5 C6 C16 C17 -79.9(5) . . . . ?
C1 C6 C16 C17 96.3(5) . . . . ?
C21 C16 C17 C18 0.8(6) . . . . ?
C6 C16 C17 C18 171.9(4) . . . . ?
C21 C16 C17 C22 -178.8(4) . . . . ?
C6 C16 C17 C22 -7.7(6) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C22 C17 C18 C19 179.2(4) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C17 C18 C19 C23 -177.1(4) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C23 C19 C20 C21 177.0(4) . . . . ?
C19 C20 C21 C16 0.5(6) . . . . ?
C19 C20 C21 C24 -179.8(4) . . . . ?
C17 C16 C21 C20 -0.9(6) . . . . ?
C6 C16 C21 C20 -172.0(4) . . . . ?
C17 C16 C21 C24 179.4(4) . . . . ?
C6 C16 C21 C24 8.3(6) . . . . ?
N2 N3 C25 C26 126.4(4) . . . . ?
C49 N3 C25 C26 -60.0(5) . . . . ?
N2 N3 C25 C30 -55.5(5) . . . . ?
C49 N3 C25 C30 118.1(4) . . . . ?
C30 C25 C26 C27 0.1(6) . . . . ?
N3 C25 C26 C27 178.2(3) . . . . ?
C30 C25 C26 C31 177.2(4) . . . . ?
N3 C25 C26 C31 -4.8(6) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C31 C26 C27 C28 -175.7(4) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C27 C28 C29 C30 -2.0(6) . . . . ?
C28 C29 C30 C25 3.7(6) . . . . ?
C28 C29 C30 C40 -172.1(4) . . . . ?
C26 C25 C30 C29 -2.7(6) . . . . ?
N3 C25 C30 C29 179.2(3) . . . . ?
C26 C25 C30 C40 172.5(4) . . . . ?
N3 C25 C30 C40 -5.6(6) . . . . ?
C27 C26 C31 C32 104.5(4) . . . . ?
C25 C26 C31 C32 -72.6(5) . . . . ?
C27 C26 C31 C36 -65.6(5) . . . . ?
C25 C26 C31 C36 117.3(4) . . . . ?
C36 C31 C32 C33 -1.3(6) . . . . ?
C26 C31 C32 C33 -171.5(4) . . . . ?
C36 C31 C32 C37 177.4(4) . . . . ?
C26 C31 C32 C37 7.1(6) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
C37 C32 C33 C34 -177.9(4) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C32 C33 C34 C38 179.9(4) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C38 C34 C35 C36 -179.7(4) . . . . ?
C34 C35 C36 C31 -1.1(6) . . . . ?
C34 C35 C36 C39 177.9(4) . . . . ?
C32 C31 C36 C35 1.4(6) . . . . ?
C26 C31 C36 C35 171.6(4) . . . . ?
C32 C31 C36 C39 -177.5(4) . . . . ?
C26 C31 C36 C39 -7.3(6) . . . . ?
C29 C30 C40 C41 -74.7(5) . . . . ?
C25 C30 C40 C41 109.9(5) . . . . ?
C29 C30 C40 C45 91.0(4) . . . . ?
C25 C30 C40 C45 -84.4(5) . . . . ?
C45 C40 C41 C42 -0.4(6) . . . . ?
C30 C40 C41 C42 164.9(4) . . . . ?
C45 C40 C41 C46 -177.6(4) . . . . ?
C30 C40 C41 C46 -12.3(6) . . . . ?
C40 C41 C42 C43 -1.3(7) . . . . ?
C46 C41 C42 C43 175.9(5) . . . . ?
C41 C42 C43 C44 1.6(7) . . . . ?
C41 C42 C43 C47 -177.5(5) . . . . ?
C42 C43 C44 C45 -0.2(7) . . . . ?
C47 C43 C44 C45 178.9(4) . . . . ?
C43 C44 C45 C40 -1.4(6) . . . . ?
C43 C44 C45 C48 -177.4(4) . . . . ?
C41 C40 C45 C44 1.6(6) . . . . ?
C30 C40 C45 C44 -164.1(4) . . . . ?
C41 C40 C45 C48 177.6(4) . . . . ?
C30 C40 C45 C48 11.9(6) . . . . ?
C50 N4 C49 N3 173.1(3) . . . . ?
C50 N4 C49 As1 -13.1(6) . . . . ?
N2 N3 C49 N4 177.7(3) . . . . ?
C25 N3 C49 N4 4.3(6) . . . . ?
N2 N3 C49 As1 2.6(4) . . . . ?
C25 N3 C49 As1 -170.9(3) . . . . ?
C49 N4 C50 C51 124.3(4) . . . . ?
C49 N4 C50 C55 -60.8(5) . . . . ?
C55 C50 C51 C52 4.1(6) . . . . ?
N4 C50 C51 C52 179.1(4) . . . . ?
C55 C50 C51 C56 -178.5(4) . . . . ?
N4 C50 C51 C56 -3.5(6) . . . . ?
C50 C51 C52 C53 -1.5(7) . . . . ?
C56 C51 C52 C53 -179.0(4) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C52 C53 C54 C55 0.7(7) . . . . ?
C53 C54 C55 C50 1.9(7) . . . . ?
C53 C54 C55 C57 -175.6(4) . . . . ?
C51 C50 C55 C54 -4.2(6) . . . . ?
N4 C50 C55 C54 -178.9(4) . . . . ?
C51 C50 C55 C57 173.1(4) . . . . ?
N4 C50 C55 C57 -1.6(6) . . . . ?
C63 C58 C59 C60 1.5(9) . . . . ?
C58 C59 C60 C61 -1.9(9) . . . . ?
C59 C60 C61 C62 1.4(9) . . . . ?
C60 C61 C62 C63 -0.4(9) . . . . ?
C61 C62 C63 C58 0.0(10) . . . . ?
C59 C58 C63 C62 -0.6(10) . . . . ?
C66 C64 C65 C66 0.7(10) 2_665 . . . ?
C64 C65 C66 C64 -0.7(10) . . . 2_665 ?
C72A C67A C68A C69A 0.0 . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C67A 0.0 . . . . ?
C68A C67A C72A C71A 0.0 . . . . ?
C72B C67B C68B C69B 0.0 . . . . ?
C67B C68B C69B C70B 0.0 . . . . ?
C68B C69B C70B C71B 0.0 . . . . ?
C69B C70B C71B C72B 0.0 . . . . ?
C70B C71B C72B C67B 0.0 . . . . ?
C68B C67B C72B C71B 0.0 . . . . ?
C72C C67C C68C C69C 0.0 . . . . ?
C67C C68C C69C C70C 0.0 . . . . ?
C68C C69C C70C C71C 0.0 . . . . ?
C69C C70C C71C C72C 0.0 . . . . ?
C70C C71C C72C C67C 0.0 . . . . ?
C68C C67C C72C C71C 0.0 . . . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah167g
_database_code_depnum_ccdc_archive 'CCDC 1421414'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H59 As N3 P, 0.5 (C6 H6)'
_chemical_formula_sum            'C60 H62 As N3 P'
_chemical_formula_weight         931.01

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'
P P 0.1023 0.0942 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6316(9)
_cell_length_b                   12.8458(10)
_cell_length_c                   20.4651(17)
_cell_angle_alpha                85.732(4)
_cell_angle_beta                 82.704(5)
_cell_angle_gamma                66.749(4)
_cell_volume                     2546.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9744
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      32.32

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_T_max  0.6986
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20662
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             14001
_reflns_number_gt                10531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+1.0642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14001
_refine_ls_number_parameters     613
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1A As 0.0809(2) 0.0692(2) 0.3316(2) 0.02098(9) Uani 0.1164(8) 1 d . . P A 1
P1A P 0.1989(5) 0.1852(4) 0.3180(2) 0.01663(13) Uani 0.1164(8) 1 d . . P A 1
As1B As 0.05534(3) 0.06350(2) 0.30135(2) 0.02098(9) Uani 0.863(1) 1 d . . P A 2
P1B P 0.20788(6) 0.21971(5) 0.26250(3) 0.01663(13) Uani 0.8634(9) 1 d . . P A 2
As1C As 0.0553(11) 0.0820(10) 0.2511(6) 0.02098(9) Uani 0.0201(6) 1 d . . P A 3
P1C P 0.192(3) 0.185(2) 0.2195(16) 0.02098(9) Uani 0.0201(6) 1 d . . P A 3
N1 N 0.06135(18) 0.20710(16) 0.28539(9) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.30944(18) 0.08001(15) 0.25972(9) 0.0175(4) Uani 1 1 d . . . . .
N3 N 0.32891(19) -0.10785(16) 0.26929(10) 0.0210(4) Uani 1 1 d . . . . .
C1 C -0.0699(2) 0.30461(18) 0.29011(11) 0.0167(4) Uani 1 1 d . . . . .
C2 C -0.1446(2) 0.33628(19) 0.35246(11) 0.0176(4) Uani 1 1 d . . . . .
C3 C -0.2764(2) 0.4243(2) 0.35504(12) 0.0224(5) Uani 1 1 d . . . . .
H3 H -0.3291 0.4451 0.3966 0.027 Uiso 1 1 calc R U . . .
C4 C -0.3314(2) 0.4816(2) 0.29832(12) 0.0256(5) Uani 1 1 d . . . . .
H4 H -0.4207 0.5405 0.3011 0.031 Uiso 1 1 calc R U . . .
C5 C -0.2545(2) 0.45167(19) 0.23787(12) 0.0228(5) Uani 1 1 d . . . . .
H5 H -0.2913 0.4918 0.1992 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1238(2) 0.36354(18) 0.23223(11) 0.0184(4) Uani 1 1 d . . . . .
C7 C -0.0841(2) 0.28825(19) 0.41616(11) 0.0190(4) Uani 1 1 d . . . . .
C8 C -0.0005(2) 0.33523(19) 0.44003(11) 0.0201(4) Uani 1 1 d . . . . .
C9 C 0.0535(2) 0.2948(2) 0.50019(11) 0.0237(5) Uani 1 1 d . . . . .
H9 H 0.1073 0.3287 0.5169 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0304(2) 0.2066(2) 0.53609(12) 0.0250(5) Uani 1 1 d . . . . .
C11 C -0.0559(3) 0.1636(2) 0.51219(12) 0.0254(5) Uani 1 1 d . . . . .
H11 H -0.0745 0.1044 0.5364 0.030 Uiso 1 1 calc R U . . .
C12 C -0.1159(2) 0.2047(2) 0.45382(11) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.0306(3) 0.4295(2) 0.40260(12) 0.0253(5) Uani 1 1 d . . . . .
H13A H 0.1025 0.3977 0.3662 0.038 Uiso 1 1 calc R U . . .
H13B H 0.0624 0.4681 0.4323 0.038 Uiso 1 1 calc R U . . .
H13C H -0.0529 0.4838 0.3850 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0988(3) 0.1596(3) 0.59875(13) 0.0336(6) Uani 1 1 d . . . . .
H14A H 0.1820 0.0915 0.5887 0.050 Uiso 1 1 calc R U . . .
H14B H 0.0348 0.1403 0.6313 0.050 Uiso 1 1 calc R U . . .
H14C H 0.1235 0.2168 0.6167 0.050 Uiso 1 1 calc R U . . .
C15 C -0.2184(3) 0.1615(2) 0.43318(12) 0.0279(5) Uani 1 1 d . . . . .
H15A H -0.2108 0.1605 0.3850 0.042 Uiso 1 1 calc R U . . .
H15B H -0.3119 0.2114 0.4499 0.042 Uiso 1 1 calc R U . . .
H15C H -0.1986 0.0845 0.4513 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0491(2) 0.33996(19) 0.16413(11) 0.0201(4) Uani 1 1 d . . . . .
C17 C -0.0625(2) 0.2616(2) 0.12535(11) 0.0230(5) Uani 1 1 d . . . . .
C18 C -0.0041(3) 0.2506(2) 0.05959(12) 0.0272(5) Uani 1 1 d . . . . .
H18 H -0.0124 0.1961 0.0333 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0657(3) 0.3173(2) 0.03186(12) 0.0298(6) Uani 1 1 d . . . . .
C20 C 0.0764(3) 0.3950(2) 0.07094(12) 0.0289(5) Uani 1 1 d . . . . .
H20 H 0.1229 0.4417 0.0523 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0216(2) 0.4083(2) 0.13706(12) 0.0243(5) Uani 1 1 d . . . . .
C22 C -0.1447(3) 0.1917(2) 0.15115(13) 0.0301(5) Uani 1 1 d . . . . .
H22A H -0.2412 0.2330 0.1431 0.045 Uiso 1 1 calc R U . . .
H22B H -0.1391 0.1772 0.1986 0.045 Uiso 1 1 calc R U . . .
H22C H -0.1073 0.1194 0.1285 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1305(3) 0.3023(3) -0.03878(13) 0.0414(7) Uani 1 1 d . . . . .
H23A H 0.0829 0.2695 -0.0637 0.062 Uiso 1 1 calc R U . . .
H23B H 0.2279 0.2515 -0.0399 0.062 Uiso 1 1 calc R U . . .
H23C H 0.1229 0.3761 -0.0586 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0374(3) 0.4936(2) 0.17756(14) 0.0330(6) Uani 1 1 d . . . . .
H24A H 0.0967 0.5275 0.1519 0.050 Uiso 1 1 calc R U . . .
H24B H 0.0792 0.4563 0.2175 0.050 Uiso 1 1 calc R U . . .
H24C H -0.0532 0.5530 0.1898 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4590(2) 0.04399(18) 0.24737(11) 0.0170(4) Uani 1 1 d . . . . .
C26 C 0.5290(2) 0.0787(2) 0.28872(11) 0.0213(4) Uani 1 1 d . . . . .
C27 C 0.6735(2) 0.0365(2) 0.27985(12) 0.0262(5) Uani 1 1 d . . . . .
H27 H 0.7206 0.0606 0.3081 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7482(2) -0.0387(2) 0.23137(13) 0.0275(5) Uani 1 1 d . . . . .
H28 H 0.8460 -0.0702 0.2276 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6775(2) -0.0677(2) 0.18799(12) 0.0229(5) Uani 1 1 d . . . . .
H29 H 0.7287 -0.1165 0.1529 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5326(2) -0.02734(18) 0.19408(10) 0.0176(4) Uani 1 1 d . . . . .
C31 C 0.4618(2) 0.1649(2) 0.34133(11) 0.0224(5) Uani 1 1 d . . . . .
C32 C 0.4223(3) 0.1341(2) 0.40503(12) 0.0262(5) Uani 1 1 d . . . . .
C33 C 0.3858(3) 0.2115(2) 0.45542(12) 0.0280(5) Uani 1 1 d . . . . .
H33 H 0.3616 0.1895 0.4990 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3841(2) 0.3191(2) 0.44332(13) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.4172(2) 0.3499(2) 0.37909(13) 0.0258(5) Uani 1 1 d . . . . .
H35 H 0.4129 0.4247 0.3700 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4564(2) 0.2751(2) 0.32759(12) 0.0244(5) Uani 1 1 d . . . . .
C37 C 0.4174(4) 0.0196(3) 0.41953(14) 0.0432(7) Uani 1 1 d . . . . .
H37A H 0.3474 0.0123 0.3954 0.065 Uiso 1 1 calc R U . . .
H37B H 0.3940 0.0108 0.4669 0.065 Uiso 1 1 calc R U . . .
H37C H 0.5075 -0.0393 0.4058 0.065 Uiso 1 1 calc R U . . .
C38 C 0.3463(3) 0.4016(2) 0.49801(14) 0.0330(6) Uani 1 1 d . . . . .
H38A H 0.4157 0.4344 0.4963 0.050 Uiso 1 1 calc R U . . .
H38B H 0.3425 0.3619 0.5405 0.050 Uiso 1 1 calc R U . . .
H38C H 0.2561 0.4621 0.4928 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4924(3) 0.3138(2) 0.25888(13) 0.0327(6) Uani 1 1 d . . . . .
H39A H 0.5926 0.2892 0.2500 0.049 Uiso 1 1 calc R U . . .
H39B H 0.4491 0.3967 0.2552 0.049 Uiso 1 1 calc R U . . .
H39C H 0.4589 0.2807 0.2268 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4688(2) -0.05530(19) 0.14070(11) 0.0192(4) Uani 1 1 d . . . . .
C41 C 0.4982(2) -0.16940(19) 0.12808(11) 0.0214(4) Uani 1 1 d . . . . .
C42 C 0.4494(3) -0.1934(2) 0.07375(13) 0.0292(5) Uani 1 1 d . . . . .
H42 H 0.4707 -0.2705 0.0649 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3701(3) -0.1091(2) 0.03126(12) 0.0300(5) Uani 1 1 d . . . . .
C44 C 0.3441(3) 0.0019(2) 0.04390(12) 0.0283(5) Uani 1 1 d . . . . .
H44 H 0.2917 0.0605 0.0154 0.034 Uiso 1 1 calc R U . . .
C45 C 0.3923(2) 0.0305(2) 0.09711(11) 0.0227(5) Uani 1 1 d . . . . .
C46 C 0.5780(3) -0.2654(2) 0.17336(13) 0.0271(5) Uani 1 1 d . . . . .
H46A H 0.6753 -0.2974 0.1557 0.041 Uiso 1 1 calc R U . . .
H46B H 0.5408 -0.3245 0.1763 0.041 Uiso 1 1 calc R U . . .
H46C H 0.5695 -0.2364 0.2173 0.041 Uiso 1 1 calc R U . . .
C47 C 0.3111(4) -0.1374(3) -0.02508(14) 0.0444(8) Uani 1 1 d . . . . .
H47A H 0.3050 -0.0817 -0.0612 0.067 Uiso 1 1 calc R U . . .
H47B H 0.2190 -0.1355 -0.0100 0.067 Uiso 1 1 calc R U . . .
H47C H 0.3710 -0.2133 -0.0405 0.067 Uiso 1 1 calc R U . . .
C48 C 0.3639(3) 0.1532(2) 0.10459(13) 0.0315(6) Uani 1 1 d . . . . .
H48A H 0.3718 0.1886 0.0610 0.047 Uiso 1 1 calc R U . . .
H48B H 0.4306 0.1596 0.1313 0.047 Uiso 1 1 calc R U . . .
H48C H 0.2705 0.1915 0.1264 0.047 Uiso 1 1 calc R U . . .
C49 C 0.2511(2) -0.00278(19) 0.27344(10) 0.0178(4) Uani 1 1 d . . . . .
C50 C 0.2646(2) -0.18592(19) 0.27945(12) 0.0220(5) Uani 1 1 d . . . . .
C51 C 0.1835(3) -0.1979(2) 0.23309(13) 0.0268(5) Uani 1 1 d . . . . .
C52 C 0.1349(3) -0.2843(2) 0.24441(15) 0.0390(7) Uani 1 1 d . . . . .
H52 H 0.0815 -0.2945 0.2135 0.047 Uiso 1 1 calc R U . . .
C53 C 0.1622(4) -0.3554(2) 0.29929(17) 0.0457(8) Uani 1 1 d . . . . .
H53 H 0.1272 -0.4134 0.3060 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2408(3) -0.3423(2) 0.34472(15) 0.0398(7) Uani 1 1 d . . . . .
H54 H 0.2580 -0.3910 0.3827 0.048 Uiso 1 1 calc R U . . .
C55 C 0.2949(3) -0.2595(2) 0.33585(13) 0.0296(6) Uani 1 1 d . . . . .
C56 C 0.1490(3) -0.1222(2) 0.17262(13) 0.0317(6) Uani 1 1 d . . . . .
H56A H 0.2171 -0.0882 0.1616 0.047 Uiso 1 1 calc R U . . .
H56B H 0.0572 -0.0622 0.1812 0.047 Uiso 1 1 calc R U . . .
H56C H 0.1501 -0.1670 0.1357 0.047 Uiso 1 1 calc R U . . .
C57 C 0.3809(3) -0.2463(2) 0.38482(14) 0.0361(6) Uani 1 1 d . . . . .
H57A H 0.4699 -0.2510 0.3622 0.054 Uiso 1 1 calc R U . . .
H57B H 0.3959 -0.3069 0.4187 0.054 Uiso 1 1 calc R U . . .
H57C H 0.3332 -0.1726 0.4055 0.054 Uiso 1 1 calc R U . . .
C58A C 0.5935(12) 0.5017(10) -0.0376(4) 0.061(4) Uiso 0.317(8) 1 d G . P B 1
H58A H 0.6615 0.4988 -0.0731 0.073 Uiso 0.317(8) 1 calc R U P B 1
C59A C 0.4565(15) 0.5369(10) -0.0491(4) 0.058(4) Uiso 0.317(8) 1 d G . P B 1
H59A H 0.4309 0.5580 -0.0924 0.070 Uiso 0.317(8) 1 calc R U P B 1
C60A C 0.3569(9) 0.5411(9) 0.0029(7) 0.052(4) Uiso 0.317(8) 1 d G . P B 1
H60A H 0.2633 0.5651 -0.0050 0.063 Uiso 0.317(8) 1 calc R U P B 1
C61A C 0.3943(10) 0.5101(8) 0.0664(5) 0.067(4) Uiso 0.317(8) 1 d G . P B 1
H61A H 0.3262 0.5130 0.1019 0.080 Uiso 0.317(8) 1 calc R U P B 1
C62A C 0.5313(13) 0.4750(8) 0.0778(3) 0.041(3) Uiso 0.317(8) 1 d G . P B 1
H62A H 0.5569 0.4538 0.1212 0.049 Uiso 0.317(8) 1 calc R U P B 1
C63A C 0.6309(8) 0.4707(8) 0.0259(6) 0.048(3) Uiso 0.317(8) 1 d G . P B 1
H63A H 0.7245 0.4467 0.0337 0.057 Uiso 0.317(8) 1 calc R U P B 1
C58B C 0.588(2) 0.4655(15) 0.0562(10) 0.047(5) Uiso 0.183(8) 1 d G . P B 2
H58B H 0.6565 0.4367 0.0857 0.056 Uiso 0.183(8) 1 calc R U P B 2
C59B C 0.6249(14) 0.4638(17) -0.0114(12) 0.096(15) Uiso 0.183(8) 1 d G . P B 2
H59B H 0.7194 0.4339 -0.0282 0.115 Uiso 0.183(8) 1 calc R U P B 2
C60B C 0.524(2) 0.5059(16) -0.0545(6) 0.052(5) Uiso 0.183(8) 1 d G . P B 2
H60B H 0.5495 0.5047 -0.1007 0.062 Uiso 0.183(8) 1 calc R U P B 2
C61B C 0.3857(19) 0.5497(13) -0.0299(8) 0.044(5) Uiso 0.183(8) 1 d G . P B 2
H61B H 0.3167 0.5785 -0.0594 0.053 Uiso 0.183(8) 1 calc R U P B 2
C62B C 0.3483(14) 0.5514(14) 0.0377(10) 0.047(5) Uiso 0.183(8) 1 d G . P B 2
H62B H 0.2538 0.5813 0.0545 0.057 Uiso 0.183(8) 1 calc R U P B 2
C63B C 0.449(2) 0.5093(15) 0.0808(5) 0.087(9) Uiso 0.183(8) 1 d G . P B 2
H63B H 0.4237 0.5105 0.1270 0.104 Uiso 0.183(8) 1 calc R U P B 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
As1A N1 1.894(3) . ?
As1A C49 1.960(3) . ?
As1A P1A 2.279(5) . ?
P1A N1 1.599(5) . ?
P1A N2 1.806(5) . ?
As1B N1 1.8740(19) . ?
As1B C49 1.937(2) . ?
P1B N1 1.6356(19) . ?
P1B N2 1.6909(19) . ?
As1C N1 1.827(12) . ?
As1C C49 2.026(12) . ?
As1C P1C 2.33(3) . ?
P1C N2 1.68(3) . ?
P1C N1 1.76(3) . ?
N1 C1 1.459(3) . ?
N2 C49 1.424(3) . ?
N2 C25 1.463(3) . ?
N3 C49 1.277(3) . ?
N3 C50 1.411(3) . ?
C1 C2 1.410(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.408(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.502(3) . ?
C7 C12 1.398(3) . ?
C7 C8 1.404(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.508(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 C14 1.520(3) . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.518(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.387(3) . ?
C16 C21 1.409(3) . ?
C17 C18 1.401(3) . ?
C17 C22 1.511(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(4) . ?
C19 C23 1.512(4) . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.494(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.395(3) . ?
C25 C30 1.417(3) . ?
C26 C27 1.405(3) . ?
C26 C31 1.501(3) . ?
C27 C28 1.373(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.410(3) . ?
C29 H29 0.9500 . ?
C30 C40 1.491(3) . ?
C31 C32 1.396(3) . ?
C31 C36 1.402(3) . ?
C32 C33 1.396(4) . ?
C32 C37 1.499(4) . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 C38 1.504(3) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.510(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.410(3) . ?
C40 C45 1.415(3) . ?
C41 C42 1.387(4) . ?
C41 C46 1.518(3) . ?
C42 C43 1.402(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 C47 1.510(4) . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.498(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C51 1.414(4) . ?
C50 C55 1.421(3) . ?
C51 C52 1.392(4) . ?
C51 C56 1.505(4) . ?
C52 C53 1.379(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(4) . ?
C54 H54 0.9500 . ?
C55 C57 1.500(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58A C59A 1.3900 . ?
C58A C63A 1.3900 . ?
C58A C59A 1.873(15) 2_665 ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A C58A 1.873(12) 2_665 ?
C59A H59A 0.9500 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A H63A 0.9500 . ?
C58B C59B 1.3900 . ?
C58B C63B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B C60B 1.88(3) 2_665 ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B C59B 1.88(3) 2_665 ?
C60B C61B 2.03(4) 2_665 ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B C60B 2.03(3) 2_665 ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B H63B 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
N1 As1A C49 87.28(12) . . ?
N1 As1A P1A 43.87(14) . . ?
C49 As1A P1A 70.89(15) . . ?
N1 P1A N2 94.5(3) . . ?
N1 P1A As1A 55.14(17) . . ?
N2 P1A As1A 82.8(2) . . ?
N1 As1B C49 88.51(8) . . ?
N1 P1B N2 97.69(9) . . ?
N1 As1C C49 87.2(5) . . ?
N1 As1C P1C 48.2(8) . . ?
C49 As1C P1C 68.1(8) . . ?
N2 P1C N1 93.4(15) . . ?
N2 P1C As1C 83.6(12) . . ?
N1 P1C As1C 50.7(8) . . ?
C1 N1 P1A 129.7(2) . . ?
C1 N1 P1B 122.30(15) . . ?
C1 N1 P1C 124.4(10) . . ?
C1 N1 As1C 114.2(4) . . ?
P1C N1 As1C 81.1(11) . . ?
C1 N1 As1B 117.13(14) . . ?
P1B N1 As1B 120.45(10) . . ?
C1 N1 As1A 121.13(15) . . ?
P1A N1 As1A 81.0(2) . . ?
C49 N2 C25 119.73(17) . . ?
C49 N2 P1C 104.2(10) . . ?
C25 N2 P1C 126.1(10) . . ?
C49 N2 P1B 120.41(14) . . ?
C25 N2 P1B 119.74(14) . . ?
C49 N2 P1A 99.22(19) . . ?
C25 N2 P1A 125.1(2) . . ?
C49 N3 C50 117.10(19) . . ?
C2 C1 C6 120.58(19) . . ?
C2 C1 N1 119.40(19) . . ?
C6 C1 N1 119.97(19) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 C7 118.75(19) . . ?
C1 C2 C7 122.81(19) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C16 116.80(19) . . ?
C1 C6 C16 124.46(19) . . ?
C12 C7 C8 119.5(2) . . ?
C12 C7 C2 122.3(2) . . ?
C8 C7 C2 118.1(2) . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 C13 119.4(2) . . ?
C7 C8 C13 121.2(2) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 117.6(2) . . ?
C9 C10 C14 120.3(2) . . ?
C11 C10 C14 122.1(2) . . ?
C10 C11 C12 122.2(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 119.4(2) . . ?
C11 C12 C15 119.8(2) . . ?
C7 C12 C15 120.8(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.9(2) . . ?
C17 C16 C6 120.8(2) . . ?
C21 C16 C6 118.9(2) . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 C22 121.7(2) . . ?
C18 C17 C22 118.9(2) . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 117.9(2) . . ?
C20 C19 C23 121.4(3) . . ?
C18 C19 C23 120.7(3) . . ?
C19 C20 C21 122.7(2) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 118.4(2) . . ?
C20 C21 C24 120.5(2) . . ?
C16 C21 C24 121.1(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.18(19) . . ?
C26 C25 N2 119.85(19) . . ?
C30 C25 N2 119.97(19) . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 C31 125.1(2) . . ?
C27 C26 C31 115.3(2) . . ?
C28 C27 C26 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 118.5(2) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C30 122.4(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C25 117.6(2) . . ?
C29 C30 C40 117.18(19) . . ?
C25 C30 C40 125.06(19) . . ?
C32 C31 C36 120.0(2) . . ?
C32 C31 C26 121.4(2) . . ?
C36 C31 C26 118.0(2) . . ?
C31 C32 C33 119.4(2) . . ?
C31 C32 C37 120.7(2) . . ?
C33 C32 C37 119.9(2) . . ?
C34 C33 C32 121.5(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 118.2(2) . . ?
C33 C34 C38 121.1(2) . . ?
C35 C34 C38 120.7(2) . . ?
C34 C35 C36 122.3(2) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.5(2) . . ?
C35 C36 C39 119.6(2) . . ?
C31 C36 C39 121.9(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 118.9(2) . . ?
C41 C40 C30 120.0(2) . . ?
C45 C40 C30 120.6(2) . . ?
C42 C41 C40 118.7(2) . . ?
C42 C41 C46 119.6(2) . . ?
C40 C41 C46 121.6(2) . . ?
C41 C42 C43 122.9(2) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C44 C43 C42 117.5(2) . . ?
C44 C43 C47 120.8(3) . . ?
C42 C43 C47 121.8(3) . . ?
C43 C44 C45 121.9(2) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C40 120.0(2) . . ?
C44 C45 C48 117.6(2) . . ?
C40 C45 C48 122.4(2) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 N2 119.51(19) . . ?
N3 C49 As1B 127.71(17) . . ?
N2 C49 As1B 112.71(15) . . ?
N3 C49 As1A 128.59(17) . . ?
N2 C49 As1A 106.08(16) . . ?
N3 C49 As1C 130.4(4) . . ?
N2 C49 As1C 102.7(3) . . ?
N3 C50 C51 122.0(2) . . ?
N3 C50 C55 116.7(2) . . ?
C51 C50 C55 121.1(2) . . ?
C52 C51 C50 117.8(2) . . ?
C52 C51 C56 119.2(3) . . ?
C50 C51 C56 123.0(2) . . ?
C53 C52 C51 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 121.3(3) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C50 118.1(3) . . ?
C54 C55 C57 121.1(2) . . ?
C50 C55 C57 120.8(2) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59A C58A C63A 120.0 . . ?
C59A C58A C59A 88.3(5) . 2_665 ?
C63A C58A C59A 32.5(5) . 2_665 ?
C59A C58A H58A 120.0 . . ?
C63A C58A H58A 120.0 . . ?
C59A C58A H58A 150.9 2_665 . ?
C58A C59A C60A 120.0 . . ?
C58A C59A C58A 91.7(5) . 2_665 ?
C60A C59A C58A 29.1(5) . 2_665 ?
C58A C59A H59A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 147.5 2_665 . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A C58A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C58A C63A H63A 120.0 . . ?
C59B C58B C63B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C63B C58B H58B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B C60B 35.5(9) . 2_665 ?
C60B C59B C60B 84.7(9) . 2_665 ?
C58B C59B H59B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C60B C59B H59B 155.0 2_665 . ?
C61B C60B C59B 120.0 . . ?
C61B C60B C59B 25.0(10) . 2_665 ?
C59B C60B C59B 95.3(10) . 2_665 ?
C61B C60B C61B 100.9(11) . 2_665 ?
C59B C60B C61B 19.4(12) . 2_665 ?
C59B C60B C61B 76.0(8) 2_665 2_665 ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C59B C60B H60B 144.5 2_665 . ?
C61B C60B H60B 138.9 2_665 . ?
C62B C61B C60B 120.0 . . ?
C62B C61B C60B 41.1(9) . 2_665 ?
C60B C61B C60B 79.1(9) . 2_665 ?
C62B C61B H61B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C60B C61B H61B 160.6 2_665 . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C62B C63B C58B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C58B C63B H63B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1A N1 C1 -158.8(2) . . . . ?
As1A P1A N1 C1 123.3(3) . . . . ?
N2 P1A N1 P1B -61.21(19) . . . . ?
As1A P1A N1 P1B -139.1(2) . . . . ?
N2 P1A N1 P1C -37.1(10) . . . . ?
As1A P1A N1 P1C -115.0(10) . . . . ?
N2 P1A N1 As1C 34.8(5) . . . . ?
As1A P1A N1 As1C -43.1(4) . . . . ?
N2 P1A N1 As1B 64.49(19) . . . . ?
As1A P1A N1 As1B -13.42(10) . . . . ?
N2 P1A N1 As1A 77.92(19) . . . . ?
N2 P1B N1 C1 -174.18(17) . . . . ?
N2 P1B N1 P1A 70.3(3) . . . . ?
N2 P1B N1 P1C -68.5(16) . . . . ?
N2 P1B N1 As1C -33.4(4) . . . . ?
N2 P1B N1 As1B 1.73(14) . . . . ?
N2 P1B N1 As1A 25.51(16) . . . . ?
N2 P1C N1 C1 167.8(5) . . . . ?
As1C P1C N1 C1 -113.3(8) . . . . ?
N2 P1C N1 P1A 40.3(10) . . . . ?
As1C P1C N1 P1A 119.2(6) . . . . ?
N2 P1C N1 P1B 68.4(14) . . . . ?
As1C P1C N1 P1B 147.3(15) . . . . ?
N2 P1C N1 As1C -78.9(12) . . . . ?
N2 P1C N1 As1B -55.1(13) . . . . ?
As1C P1C N1 As1B 23.8(5) . . . . ?
N2 P1C N1 As1A -33.2(15) . . . . ?
As1C P1C N1 As1A 45.8(7) . . . . ?
C49 As1C N1 C1 -173.3(2) . . . . ?
P1C As1C N1 C1 123.8(10) . . . . ?
C49 As1C N1 P1A -4.8(5) . . . . ?
P1C As1C N1 P1A -67.7(10) . . . . ?
C49 As1C N1 P1B 42.5(5) . . . . ?
P1C As1C N1 P1B -20.3(10) . . . . ?
C49 As1C N1 P1C 62.9(11) . . . . ?
C49 As1C N1 As1B -70.3(6) . . . . ?
P1C As1C N1 As1B -133.1(12) . . . . ?
C49 As1C N1 As1A -61.3(3) . . . . ?
P1C As1C N1 As1A -124.2(10) . . . . ?
C49 As1B N1 C1 172.49(16) . . . . ?
C49 As1B N1 P1A -43.9(2) . . . . ?
C49 As1B N1 P1B -3.63(13) . . . . ?
C49 As1B N1 P1C 31.6(11) . . . . ?
C49 As1B N1 As1C 79.5(6) . . . . ?
C49 As1B N1 As1A -81.17(18) . . . . ?
C49 As1A N1 C1 163.80(18) . . . . ?
P1A As1A N1 C1 -131.3(3) . . . . ?
C49 As1A N1 P1A -64.9(2) . . . . ?
C49 As1A N1 P1B -35.63(17) . . . . ?
P1A As1A N1 P1B 29.31(19) . . . . ?
C49 As1A N1 P1C 4.0(11) . . . . ?
P1A As1A N1 P1C 68.9(11) . . . . ?
C49 As1A N1 As1C 65.0(4) . . . . ?
P1A As1A N1 As1C 130.0(5) . . . . ?
C49 As1A N1 As1B 77.76(19) . . . . ?
P1A As1A N1 As1B 142.7(3) . . . . ?
N1 P1C N2 C49 59.4(13) . . . . ?
As1C P1C N2 C49 9.6(10) . . . . ?
N1 P1C N2 C25 -155.8(5) . . . . ?
As1C P1C N2 C25 154.4(5) . . . . ?
N1 P1C N2 P1B -62.7(13) . . . . ?
As1C P1C N2 P1B -112.5(16) . . . . ?
N1 P1C N2 P1A -35.6(9) . . . . ?
As1C P1C N2 P1A -85.5(8) . . . . ?
N1 P1B N2 C49 2.12(19) . . . . ?
N1 P1B N2 C25 -173.88(16) . . . . ?
N1 P1B N2 P1C 74.4(16) . . . . ?
N1 P1B N2 P1A -63.4(2) . . . . ?
N1 P1A N2 C49 -62.0(2) . . . . ?
As1A P1A N2 C49 -7.98(19) . . . . ?
N1 P1A N2 C25 161.27(19) . . . . ?
As1A P1A N2 C25 -144.75(19) . . . . ?
N1 P1A N2 P1C 40.0(10) . . . . ?
As1A P1A N2 P1C 93.9(10) . . . . ?
N1 P1A N2 P1B 65.4(2) . . . . ?
As1A P1A N2 P1B 119.4(3) . . . . ?
P1A N1 C1 C2 -59.4(3) . . . . ?
P1B N1 C1 C2 -113.0(2) . . . . ?
P1C N1 C1 C2 -157.2(13) . . . . ?
As1C N1 C1 C2 107.0(5) . . . . ?
As1B N1 C1 C2 71.0(2) . . . . ?
As1A N1 C1 C2 45.8(3) . . . . ?
P1A N1 C1 C6 123.2(3) . . . . ?
P1B N1 C1 C6 69.6(3) . . . . ?
P1C N1 C1 C6 25.5(13) . . . . ?
As1C N1 C1 C6 -70.4(5) . . . . ?
As1B N1 C1 C6 -106.4(2) . . . . ?
As1A N1 C1 C6 -131.5(2) . . . . ?
C6 C1 C2 C3 2.9(3) . . . . ?
N1 C1 C2 C3 -174.5(2) . . . . ?
C6 C1 C2 C7 -170.9(2) . . . . ?
N1 C1 C2 C7 11.7(3) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C7 C2 C3 C4 172.2(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C16 -179.1(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
N1 C1 C6 C5 175.4(2) . . . . ?
C2 C1 C6 C16 176.8(2) . . . . ?
N1 C1 C6 C16 -5.8(3) . . . . ?
C3 C2 C7 C12 83.3(3) . . . . ?
C1 C2 C7 C12 -103.0(3) . . . . ?
C3 C2 C7 C8 -92.4(3) . . . . ?
C1 C2 C7 C8 81.3(3) . . . . ?
C12 C7 C8 C9 2.1(3) . . . . ?
C2 C7 C8 C9 177.9(2) . . . . ?
C12 C7 C8 C13 -177.0(2) . . . . ?
C2 C7 C8 C13 -1.2(3) . . . . ?
C7 C8 C9 C10 2.2(3) . . . . ?
C13 C8 C9 C10 -178.7(2) . . . . ?
C8 C9 C10 C11 -3.9(4) . . . . ?
C8 C9 C10 C14 175.8(2) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C14 C10 C11 C12 -178.3(2) . . . . ?
C10 C11 C12 C7 2.9(4) . . . . ?
C10 C11 C12 C15 -174.9(2) . . . . ?
C8 C7 C12 C11 -4.6(3) . . . . ?
C2 C7 C12 C11 179.8(2) . . . . ?
C8 C7 C12 C15 173.2(2) . . . . ?
C2 C7 C12 C15 -2.4(3) . . . . ?
C5 C6 C16 C17 -91.3(3) . . . . ?
C1 C6 C16 C17 90.0(3) . . . . ?
C5 C6 C16 C21 81.1(3) . . . . ?
C1 C6 C16 C21 -97.6(3) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
C6 C16 C17 C18 172.9(2) . . . . ?
C21 C16 C17 C22 -176.3(2) . . . . ?
C6 C16 C17 C22 -3.9(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C22 C17 C18 C19 176.1(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C17 C18 C19 C23 178.7(2) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C23 C19 C20 C21 -177.8(2) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
C19 C20 C21 C24 179.5(2) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C6 C16 C21 C20 -172.2(2) . . . . ?
C17 C16 C21 C24 179.8(2) . . . . ?
C6 C16 C21 C24 7.4(3) . . . . ?
C49 N2 C25 C26 -119.1(2) . . . . ?
P1C N2 C25 C26 101.0(14) . . . . ?
P1B N2 C25 C26 57.0(3) . . . . ?
P1A N2 C25 C26 9.8(3) . . . . ?
C49 N2 C25 C30 60.0(3) . . . . ?
P1C N2 C25 C30 -80.0(14) . . . . ?
P1B N2 C25 C30 -123.98(19) . . . . ?
P1A N2 C25 C30 -171.1(2) . . . . ?
C30 C25 C26 C27 -4.2(3) . . . . ?
N2 C25 C26 C27 174.9(2) . . . . ?
C30 C25 C26 C31 172.1(2) . . . . ?
N2 C25 C26 C31 -8.8(3) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C31 C26 C27 C28 -176.8(2) . . . . ?
C26 C27 C28 C29 3.9(4) . . . . ?
C27 C28 C29 C30 -3.3(4) . . . . ?
C28 C29 C30 C25 -0.9(3) . . . . ?
C28 C29 C30 C40 174.1(2) . . . . ?
C26 C25 C30 C29 4.7(3) . . . . ?
N2 C25 C30 C29 -174.41(19) . . . . ?
C26 C25 C30 C40 -169.9(2) . . . . ?
N2 C25 C30 C40 11.0(3) . . . . ?
C25 C26 C31 C32 87.3(3) . . . . ?
C27 C26 C31 C32 -96.2(3) . . . . ?
C25 C26 C31 C36 -101.2(3) . . . . ?
C27 C26 C31 C36 75.2(3) . . . . ?
C36 C31 C32 C33 -4.0(4) . . . . ?
C26 C31 C32 C33 167.4(2) . . . . ?
C36 C31 C32 C37 175.4(3) . . . . ?
C26 C31 C32 C37 -13.3(4) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
C37 C32 C33 C34 -177.5(3) . . . . ?
C32 C33 C34 C35 1.3(4) . . . . ?
C32 C33 C34 C38 -179.3(2) . . . . ?
C33 C34 C35 C36 -2.4(4) . . . . ?
C38 C34 C35 C36 178.1(2) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C34 C35 C36 C39 -179.4(2) . . . . ?
C32 C31 C36 C35 2.8(3) . . . . ?
C26 C31 C36 C35 -168.8(2) . . . . ?
C32 C31 C36 C39 -177.4(2) . . . . ?
C26 C31 C36 C39 11.0(3) . . . . ?
C29 C30 C40 C41 61.1(3) . . . . ?
C25 C30 C40 C41 -124.3(2) . . . . ?
C29 C30 C40 C45 -111.1(2) . . . . ?
C25 C30 C40 C45 63.5(3) . . . . ?
C45 C40 C41 C42 -0.8(3) . . . . ?
C30 C40 C41 C42 -173.2(2) . . . . ?
C45 C40 C41 C46 -179.1(2) . . . . ?
C30 C40 C41 C46 8.5(3) . . . . ?
C40 C41 C42 C43 -1.1(4) . . . . ?
C46 C41 C42 C43 177.3(2) . . . . ?
C41 C42 C43 C44 1.9(4) . . . . ?
C41 C42 C43 C47 -176.2(3) . . . . ?
C42 C43 C44 C45 -0.9(4) . . . . ?
C47 C43 C44 C45 177.2(2) . . . . ?
C43 C44 C45 C40 -0.9(4) . . . . ?
C43 C44 C45 C48 177.2(2) . . . . ?
C41 C40 C45 C44 1.8(3) . . . . ?
C30 C40 C45 C44 174.1(2) . . . . ?
C41 C40 C45 C48 -176.3(2) . . . . ?
C30 C40 C45 C48 -3.9(3) . . . . ?
C50 N3 C49 N2 -176.2(2) . . . . ?
C50 N3 C49 As1B 7.2(3) . . . . ?
C50 N3 C49 As1A 34.6(3) . . . . ?
C50 N3 C49 As1C -31.9(5) . . . . ?
C25 N2 C49 N3 -6.0(3) . . . . ?
P1C N2 C49 N3 141.6(11) . . . . ?
P1B N2 C49 N3 178.04(17) . . . . ?
P1A N2 C49 N3 -145.8(2) . . . . ?
C25 N2 C49 As1B 171.14(15) . . . . ?
P1C N2 C49 As1B -41.3(11) . . . . ?
P1B N2 C49 As1B -4.9(2) . . . . ?
P1A N2 C49 As1B 31.3(2) . . . . ?
C25 N2 C49 As1A 149.43(18) . . . . ?
P1C N2 C49 As1A -63.0(11) . . . . ?
P1B N2 C49 As1A -26.6(2) . . . . ?
P1A N2 C49 As1A 9.6(2) . . . . ?
C25 N2 C49 As1C -158.8(4) . . . . ?
P1C N2 C49 As1C -11.2(12) . . . . ?
P1B N2 C49 As1C 25.2(4) . . . . ?
P1A N2 C49 As1C 61.3(4) . . . . ?
C49 N3 C50 C51 70.9(3) . . . . ?
C49 N3 C50 C55 -114.5(2) . . . . ?
N3 C50 C51 C52 174.1(2) . . . . ?
C55 C50 C51 C52 -0.2(4) . . . . ?
N3 C50 C51 C56 -5.5(4) . . . . ?
C55 C50 C51 C56 -179.9(2) . . . . ?
C50 C51 C52 C53 1.0(4) . . . . ?
C56 C51 C52 C53 -179.4(3) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
C52 C53 C54 C55 -0.9(5) . . . . ?
C53 C54 C55 C50 1.6(4) . . . . ?
C53 C54 C55 C57 -179.4(3) . . . . ?
N3 C50 C55 C54 -175.6(2) . . . . ?
C51 C50 C55 C54 -1.0(4) . . . . ?
N3 C50 C55 C57 5.4(3) . . . . ?
C51 C50 C55 C57 180.0(2) . . . . ?
C63A C58A C59A C60A 0.0 . . . . ?
C59A C58A C59A C60A 7.4(5) 2_665 . . . ?
C63A C58A C59A C58A -7.4(4) . . . 2_665 ?
C59A C58A C59A C58A 0.0(4) 2_665 . . 2_665 ?
C58A C59A C60A C61A 0.0 . . . . ?
C58A C59A C60A C61A 15.4(9) 2_665 . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C58A 0.0 . . . . ?
C59A C58A C63A C62A 0.0 . . . . ?
C59A C58A C63A C62A -13.9(9) 2_665 . . . ?
C63B C58B C59B C60B 0.0 . . . . ?
C63B C58B C59B C60B -7.0(16) . . . 2_665 ?
C58B C59B C60B C61B 0.0 . . . . ?
C60B C59B C60B C61B 4.1(9) 2_665 . . . ?
C58B C59B C60B C59B -4.1(9) . . . 2_665 ?
C60B C59B C60B C59B 0.0(8) 2_665 . . 2_665 ?
C58B C59B C60B C61B -11(3) . . . 2_665 ?
C60B C59B C60B C61B -7(3) 2_665 . . 2_665 ?
C59B C60B C61B C62B 0.0 . . . . ?
C59B C60B C61B C62B 10(2) 2_665 . . . ?
C61B C60B C61B C62B 3.8(11) 2_665 . . . ?
C59B C60B C61B C60B -3.8(9) . . . 2_665 ?
C59B C60B C61B C60B 5.8(17) 2_665 . . 2_665 ?
C61B C60B C61B C60B 0.0(7) 2_665 . . 2_665 ?
C60B C61B C62B C63B 0.0 . . . . ?
C60B C61B C62B C63B 5.7(13) 2_665 . . . ?
C61B C62B C63B C58B 0.0 . . . . ?
C59B C58B C63B C62B 0.0 . . . . ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah167g_2
_database_code_depnum_ccdc_archive 'CCDC 1421415'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H59 As N3 P, 0.5 (C6 H6)'
_chemical_formula_sum            'C60 H62 As N3 P'
_chemical_formula_weight         931.01

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'
P P 0.1023 0.0942 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6707(5)
_cell_length_b                   12.7933(6)
_cell_length_c                   20.5386(9)
_cell_angle_alpha                85.861(3)
_cell_angle_beta                 82.563(3)
_cell_angle_gamma                67.099(2)
_cell_volume                     2560.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5959
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.37

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.736
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_T_max  0.6986
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25244
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             14381
_reflns_number_gt                8482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14381
_refine_ls_number_parameters     625
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_restrained_S_all      0.877
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1A As 0.91969(3) 0.92745(2) 0.67087(2) 0.0255(1) Uani 0.8049(9) 1 d . . P A 1
P1A P 0.80260(6) 0.80909(5) 0.68495(3) 0.02099(15) Uani 0.8049(9) 1 d . . P A 1
As1B As 0.9368(1) 0.9138(1) 0.75180(9) 0.0338(5) Uani 0.1572(7) 1 d . . P A 2
P1B P 0.8136(3) 0.8028(3) 0.78201(15) 0.0250(7) Uani 0.1572(7) 1 d . . P A 2
As1C As 0.9442(6) 0.9325(5) 0.7033(6) 0.0246(3) Uani 0.0376(7) 1 d . . P A 2
P1C P 0.7931(12) 0.7762(11) 0.7358(7) 0.0246(3) Uani 0.0376(7) 1 d . . P A 2
N1 N 0.93913(14) 0.78969(12) 0.72505(7) 0.0249(3) Uani 1 1 d . . . . .
N2 N 0.68400(14) 0.92271(12) 0.73562(7) 0.0246(3) Uani 1 1 d . . . . .
N3 N 0.67618(15) 1.10930(12) 0.73341(7) 0.0258(3) Uani 1 1 d . . . . .
C1 C 1.06887(16) 0.69426(14) 0.71569(8) 0.0197(4) Uani 1 1 d . . . . .
C2 C 1.12374(17) 0.63634(14) 0.77238(9) 0.0236(4) Uani 1 1 d . . . . .
C3 C 1.25144(19) 0.54777(15) 0.76687(10) 0.0306(4) Uani 1 1 d . . . . .
H3 H 1.2874 0.5082 0.8055 0.037 Uiso 1 1 calc R U . . .
C4 C 1.32702(19) 0.51600(16) 0.70698(10) 0.0340(5) Uani 1 1 d . . . . .
H4 H 1.4155 0.4570 0.7042 0.041 Uiso 1 1 calc R U . . .
C5 C 1.27200(18) 0.57131(15) 0.65114(10) 0.0287(4) Uani 1 1 d . . . . .
H5 H 1.3235 0.5490 0.6096 0.034 Uiso 1 1 calc R U . . .
C6 C 1.14321(17) 0.65900(14) 0.65355(9) 0.0225(4) Uani 1 1 d . . . . .
C7 C 1.05086(18) 0.66081(16) 0.84033(9) 0.0269(4) Uani 1 1 d . . . . .
C8 C 1.0671(2) 0.74026(17) 0.87852(9) 0.0329(5) Uani 1 1 d . . . . .
C9 C 1.0101(2) 0.75196(19) 0.94371(10) 0.0403(5) Uani 1 1 d . . . . .
H9 H 1.0196 0.8067 0.9694 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9404(2) 0.68666(19) 0.97214(10) 0.0411(6) Uani 1 1 d . . . . .
C11 C 0.9246(2) 0.60949(18) 0.93387(11) 0.0432(6) Uani 1 1 d . . . . .
H11 H 0.8765 0.5640 0.9531 0.052 Uiso 1 1 calc R U . . .
C12 C 0.9769(2) 0.59599(16) 0.86775(10) 0.0340(5) Uani 1 1 d . . . . .
C13 C 1.1464(2) 0.8112(2) 0.84934(10) 0.0464(6) Uani 1 1 d . . . . .
H13A H 1.2447 0.7663 0.8490 0.070 Uiso 1 1 calc R U . . .
H13B H 1.1210 0.8786 0.8759 0.070 Uiso 1 1 calc R U . . .
H13C H 1.1248 0.8348 0.8043 0.070 Uiso 1 1 calc R U . . .
C14 C 0.8770(3) 0.7019(2) 1.04298(11) 0.0633(8) Uani 1 1 d . . . . .
H14A H 0.7798 0.7514 1.0445 0.095 Uiso 1 1 calc R U . . .
H14B H 0.9239 0.7365 1.0671 0.095 Uiso 1 1 calc R U . . .
H14C H 0.8862 0.6278 1.0631 0.095 Uiso 1 1 calc R U . . .
C15 C 0.9532(2) 0.51414(19) 0.82674(11) 0.0486(6) Uani 1 1 d . . . . .
H15A H 0.9046 0.5552 0.7896 0.073 Uiso 1 1 calc R U . . .
H15B H 0.8982 0.4776 0.8536 0.073 Uiso 1 1 calc R U . . .
H15C H 1.0415 0.4562 0.8103 0.073 Uiso 1 1 calc R U . . .
C16 C 1.08571(17) 0.70479(15) 0.59014(8) 0.0229(4) Uani 1 1 d . . . . .
C17 C 1.12047(19) 0.78735(16) 0.55236(9) 0.0283(4) Uani 1 1 d . . . . .
C18 C 1.0606(2) 0.82972(17) 0.49465(9) 0.0326(5) Uani 1 1 d . . . . .
H18 H 1.0813 0.8881 0.4702 0.039 Uiso 1 1 calc R U . . .
C19 C 0.97136(19) 0.78894(17) 0.47175(9) 0.0314(5) Uani 1 1 d . . . . .
C20 C 0.94766(18) 0.70157(16) 0.50713(9) 0.0298(4) Uani 1 1 d . . . . .
H20 H 0.8919 0.6693 0.4906 0.036 Uiso 1 1 calc R U . . .
C21 C 1.00186(18) 0.65841(15) 0.56607(9) 0.0252(4) Uani 1 1 d . . . . .
C22 C 1.2245(2) 0.82873(19) 0.57227(10) 0.0401(5) Uani 1 1 d . . . . .
H22A H 1.3170 0.7730 0.5598 0.060 Uiso 1 1 calc R U . . .
H22B H 1.2104 0.8383 0.6199 0.060 Uiso 1 1 calc R U . . .
H22C H 1.2136 0.9016 0.5500 0.060 Uiso 1 1 calc R U . . .
C23 C 0.9017(2) 0.83930(19) 0.41062(10) 0.0441(6) Uani 1 1 d . . . . .
H23A H 0.9612 0.8669 0.3801 0.066 Uiso 1 1 calc R U . . .
H23B H 0.8150 0.9026 0.4228 0.066 Uiso 1 1 calc R U . . .
H23C H 0.8839 0.7810 0.3894 0.066 Uiso 1 1 calc R U . . .
C24 C 0.9729(2) 0.56160(16) 0.60146(10) 0.0322(5) Uani 1 1 d . . . . .
H24A H 0.9268 0.5322 0.5735 0.048 Uiso 1 1 calc R U . . .
H24B H 0.9138 0.5886 0.6424 0.048 Uiso 1 1 calc R U . . .
H24C H 1.0591 0.5011 0.6114 0.048 Uiso 1 1 calc R U . . .
C25 C 0.53874(17) 0.95371(14) 0.75178(9) 0.0222(4) Uani 1 1 d . . . . .
C26 C 0.46642(18) 0.91714(15) 0.71228(9) 0.0283(4) Uani 1 1 d . . . . .
C27 C 0.32426(19) 0.95721(17) 0.72384(10) 0.0367(5) Uani 1 1 d . . . . .
H27 H 0.2754 0.9327 0.6969 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2531(2) 1.03145(17) 0.77332(10) 0.0376(5) Uani 1 1 d . . . . .
H28 H 0.1559 1.0612 0.7792 0.045 Uiso 1 1 calc R U . . .
C29 C 0.32517(18) 1.06207(16) 0.81426(9) 0.0303(4) Uani 1 1 d . . . . .
H29 H 0.2761 1.1112 0.8494 0.036 Uiso 1 1 calc R U . . .
C30 C 0.46846(17) 1.02307(14) 0.80569(8) 0.0223(4) Uani 1 1 d . . . . .
C31 C 0.53028(19) 0.83323(17) 0.65842(10) 0.0305(4) Uani 1 1 d . . . . .
C32 C 0.54485(18) 0.72045(17) 0.67203(10) 0.0327(5) Uani 1 1 d . . . . .
C33 C 0.58493(19) 0.64645(17) 0.61999(11) 0.0355(5) Uani 1 1 d . . . . .
H33 H 0.5930 0.5703 0.6286 0.043 Uiso 1 1 calc R U . . .
C34 C 0.61337(19) 0.67990(17) 0.55640(10) 0.0353(5) Uani 1 1 d . . . . .
C35 C 0.6041(2) 0.79064(18) 0.54478(10) 0.0374(5) Uani 1 1 d . . . . .
H35 H 0.6266 0.8140 0.5014 0.045 Uiso 1 1 calc R U . . .
C36 C 0.5627(2) 0.86892(17) 0.59512(10) 0.0351(5) Uani 1 1 d . . . . .
C37 C 0.5189(2) 0.67874(18) 0.74065(10) 0.0462(6) Uani 1 1 d . . . . .
H37A H 0.4201 0.7069 0.7540 0.069 Uiso 1 1 calc R U . . .
H37B H 0.5627 0.7065 0.7707 0.069 Uiso 1 1 calc R U . . .
H37C H 0.5570 0.5956 0.7421 0.069 Uiso 1 1 calc R U . . .
C38 C 0.6527(2) 0.59827(18) 0.50078(11) 0.0455(6) Uani 1 1 d . . . . .
H38A H 0.6620 0.6382 0.4590 0.068 Uiso 1 1 calc R U . . .
H38B H 0.5817 0.5678 0.5001 0.068 Uiso 1 1 calc R U . . .
H38C H 0.7401 0.5358 0.5071 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5553(3) 0.98860(19) 0.58118(11) 0.0533(6) Uani 1 1 d . . . . .
H39A H 0.5888 0.9963 0.5351 0.080 Uiso 1 1 calc R U . . .
H39B H 0.6122 1.0050 0.6096 0.080 Uiso 1 1 calc R U . . .
H39C H 0.4602 1.0421 0.5898 0.080 Uiso 1 1 calc R U . . .
C40 C 0.53376(18) 1.05021(15) 0.85823(9) 0.0243(4) Uani 1 1 d . . . . .
C41 C 0.50341(19) 1.16405(16) 0.87221(9) 0.0282(4) Uani 1 1 d . . . . .
C42 C 0.5527(2) 1.18698(18) 0.92733(10) 0.0382(5) Uani 1 1 d . . . . .
H42 H 0.5319 1.2636 0.9375 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6312(2) 1.1005(2) 0.96740(10) 0.0460(6) Uani 1 1 d . . . . .
C44 C 0.6599(2) 0.98974(19) 0.95199(10) 0.0446(6) Uani 1 1 d . . . . .
H44 H 0.7145 0.9300 0.9788 0.054 Uiso 1 1 calc R U . . .
C45 C 0.6117(2) 0.96269(17) 0.89868(10) 0.0347(5) Uani 1 1 d . . . . .
C46 C 0.4245(2) 1.26169(15) 0.82966(10) 0.0328(5) Uani 1 1 d . . . . .
H46A H 0.4302 1.2350 0.7854 0.049 Uiso 1 1 calc R U . . .
H46B H 0.4633 1.3200 0.8273 0.049 Uiso 1 1 calc R U . . .
H46C H 0.3285 1.2939 0.8484 0.049 Uiso 1 1 calc R U . . .
C47 C 0.6878(3) 1.1276(2) 1.02516(12) 0.0709(8) Uani 1 1 d . . . . .
H47A H 0.7839 1.1166 1.0129 0.106 Uiso 1 1 calc R U . . .
H47B H 0.6812 1.0770 1.0625 0.106 Uiso 1 1 calc R U . . .
H47C H 0.6348 1.2066 1.0374 0.106 Uiso 1 1 calc R U . . .
C48 C 0.6461(2) 0.83866(17) 0.88644(12) 0.0506(6) Uani 1 1 d . . . . .
H48A H 0.5729 0.8315 0.8651 0.076 Uiso 1 1 calc R U . . .
H48B H 0.6550 0.7961 0.9284 0.076 Uiso 1 1 calc R U . . .
H48C H 0.7326 0.8082 0.8579 0.076 Uiso 1 1 calc R U . . .
C49 C 0.74050(18) 1.00489(15) 0.72587(9) 0.0235(4) Uani 1 1 d . . . . .
C50 C 0.74556(19) 1.18503(14) 0.72215(10) 0.0289(4) Uani 1 1 d . . . . .
C51 C 0.7174(2) 1.25954(16) 0.66766(10) 0.0365(5) Uani 1 1 d . . . . .
C52 C 0.7774(2) 1.33969(18) 0.65885(12) 0.0506(6) Uani 1 1 d . . . . .
H52 H 0.7616 1.3897 0.6216 0.061 Uiso 1 1 calc R U . . .
C53 C 0.8595(3) 1.3473(2) 0.70358(13) 0.0575(7) Uani 1 1 d . . . . .
H53 H 0.8978 1.4035 0.6974 0.069 Uiso 1 1 calc R U . . .
C54 C 0.8860(3) 1.27428(19) 0.75670(12) 0.0494(6) Uani 1 1 d . . . . .
H54 H 0.9424 1.2805 0.7872 0.059 Uiso 1 1 calc R U . . .
C55 C 0.8310(2) 1.19041(17) 0.76683(10) 0.0368(5) Uani 1 1 d . . . . .
C56 C 0.6268(2) 1.25206(19) 0.62012(11) 0.0503(6) Uani 1 1 d . . . . .
H56A H 0.6093 1.3159 0.5885 0.075 Uiso 1 1 calc R U . . .
H56B H 0.5399 1.2548 0.6439 0.075 Uiso 1 1 calc R U . . .
H56C H 0.6717 1.1805 0.5967 0.075 Uiso 1 1 calc R U . . .
C57 C 0.8633(2) 1.1102(2) 0.82544(11) 0.0489(6) Uani 1 1 d . . . . .
H57A H 0.7782 1.1078 0.8486 0.073 Uiso 1 1 calc R U . . .
H57B H 0.9091 1.1367 0.8551 0.073 Uiso 1 1 calc R U . . .
H57C H 0.9237 1.0340 0.8106 0.073 Uiso 1 1 calc R U . . .
C58A C 0.5949(11) 0.5091(8) -0.0370(4) 0.063(3) Uiso 0.288(6) 1 d G . P B 1
H58A H 0.6636 0.5090 -0.0714 0.076 Uiso 0.288(6) 1 calc R U P B 1
C59A C 0.4600(13) 0.5422(10) -0.0500(4) 0.065(3) Uiso 0.288(6) 1 d G . P B 1
H59A H 0.4366 0.5647 -0.0934 0.078 Uiso 0.288(6) 1 calc R U P B 1
C60A C 0.3594(9) 0.5424(10) 0.0003(6) 0.091(8) Uiso 0.288(6) 1 d G . P B 1
H60A H 0.2673 0.5650 -0.0086 0.110 Uiso 0.288(6) 1 calc R U P B 1
C61A C 0.3937(8) 0.5095(9) 0.0637(5) 0.086(5) Uiso 0.288(6) 1 d G . P B 1
H61A H 0.3250 0.5096 0.0981 0.104 Uiso 0.288(6) 1 calc R U P B 1
C62A C 0.5286(10) 0.4764(8) 0.0768(3) 0.058(3) Uiso 0.288(6) 1 d G . P B 1
H62A H 0.5521 0.4540 0.1202 0.069 Uiso 0.288(6) 1 calc R U P B 1
C63A C 0.6292(7) 0.4762(7) 0.0265(5) 0.052(3) Uiso 0.288(6) 1 d G . P B 1
H63A H 0.7214 0.4536 0.0354 0.062 Uiso 0.288(6) 1 calc R U P B 1
C58B C 0.5763(15) 0.4682(12) 0.0608(7) 0.105(7) Uiso 0.212(6) 1 d G . P B 2
H58B H 0.6388 0.4389 0.0929 0.126 Uiso 0.212(6) 1 calc R U P B 2
C59B C 0.6249(10) 0.4651(10) -0.0055(8) 0.052(6) Uiso 0.212(6) 1 d G . P B 2
H59B H 0.7206 0.4336 -0.0187 0.062 Uiso 0.212(6) 1 calc R U P B 2
C60B C 0.5335(17) 0.5080(9) -0.0524(4) 0.078(5) Uiso 0.212(6) 1 d G . P B 2
H60B H 0.5667 0.5058 -0.0977 0.094 Uiso 0.212(6) 1 calc R U P B 2
C61B C 0.3935(15) 0.5540(9) -0.0331(5) 0.044(3) Uiso 0.212(6) 1 d G . P B 2
H61B H 0.3310 0.5834 -0.0651 0.053 Uiso 0.212(6) 1 calc R U P B 2
C62B C 0.3449(10) 0.5572(10) 0.0332(7) 0.061(4) Uiso 0.212(6) 1 d G . P B 2
H62B H 0.2492 0.5887 0.0464 0.074 Uiso 0.212(6) 1 calc R U P B 2
C63B C 0.4363(17) 0.5143(12) 0.0801(3) 0.122(8) Uiso 0.212(6) 1 d G . P B 2
H63B H 0.4031 0.5164 0.1254 0.146 Uiso 0.212(6) 1 calc R U P B 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
As1A N1 1.9696(14) . ?
As1A C49 2.0105(17) . ?
As1A P1A 2.2920(7) . ?
P1A N1 1.6917(16) . ?
P1A N2 1.8009(15) . ?
As1B As1C 1.008(10) . ?
As1B N1 1.7074(19) . ?
As1B C49 2.080(2) . ?
As1B P1B 2.290(3) . ?
As1B P1C 2.806(13) . ?
P1B P1C 1.105(14) . ?
P1B N1 1.625(3) . ?
P1B N2 1.911(3) . ?
As1C N1 1.869(6) . ?
As1C C49 2.008(6) . ?
P1C N1 1.619(13) . ?
P1C N2 1.781(12) . ?
N1 C1 1.447(2) . ?
N2 C49 1.393(2) . ?
N2 C25 1.441(2) . ?
N3 C49 1.252(2) . ?
N3 C50 1.422(2) . ?
C1 C2 1.401(2) . ?
C1 C6 1.416(2) . ?
C2 C3 1.389(2) . ?
C2 C7 1.498(2) . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.494(2) . ?
C7 C12 1.398(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.512(3) . ?
C9 C10 1.376(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(3) . ?
C10 C14 1.515(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.502(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.402(2) . ?
C16 C17 1.403(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.512(3) . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(3) . ?
C19 C23 1.515(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.506(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(2) . ?
C25 C30 1.409(2) . ?
C26 C27 1.393(3) . ?
C26 C31 1.499(2) . ?
C27 C28 1.375(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.402(2) . ?
C29 H29 0.9500 . ?
C30 C40 1.486(2) . ?
C31 C36 1.392(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.391(3) . ?
C32 C37 1.501(3) . ?
C33 C34 1.378(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 C38 1.510(3) . ?
C35 C36 1.398(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.510(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.399(2) . ?
C40 C41 1.406(2) . ?
C41 C42 1.403(3) . ?
C41 C46 1.499(3) . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(3) . ?
C43 C47 1.516(3) . ?
C44 C45 1.386(3) . ?
C44 H44 0.9500 . ?
C45 C48 1.515(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C55 1.397(3) . ?
C50 C51 1.401(3) . ?
C51 C52 1.396(3) . ?
C51 C56 1.492(3) . ?
C52 C53 1.382(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.402(3) . ?
C54 H54 0.9500 . ?
C55 C57 1.508(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58A C59A 1.3900 . ?
C58A C63A 1.3900 . ?
C58A C59A 1.956(14) 2_665 ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A C58A 1.956(13) 2_665 ?
C59A H59A 0.9500 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A H63A 0.9500 . ?
C58B C59B 1.3900 . ?
C58B C63B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B C60B 1.86(2) 2_665 ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B C59B 1.86(2) 2_665 ?
C60B C61B 2.00(3) 2_665 ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B C60B 1.997(18) 2_665 ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B H63B 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
N1 As1A C49 87.16(7) . . ?
N1 As1A P1A 46.01(5) . . ?
C49 As1A P1A 70.96(5) . . ?
N1 P1A N2 95.12(7) . . ?
N1 P1A As1A 56.89(5) . . ?
N2 P1A As1A 81.94(5) . . ?
As1C As1B N1 82.7(4) . . ?
As1C As1B C49 71.8(3) . . ?
N1 As1B C49 92.30(9) . . ?
As1C As1B P1B 114.0(4) . . ?
N1 As1B P1B 45.10(10) . . ?
C49 As1B P1B 73.43(10) . . ?
As1C As1B P1C 92.0(5) . . ?
N1 As1B P1C 31.5(3) . . ?
C49 As1B P1C 66.7(3) . . ?
P1B As1B P1C 22.2(3) . . ?
P1C P1B N1 69.8(7) . . ?
P1C P1B N2 66.2(7) . . ?
N1 P1B N2 93.30(16) . . ?
P1C P1B As1B 106.1(7) . . ?
N1 P1B As1B 48.10(10) . . ?
N2 P1B As1B 80.06(12) . . ?
As1B As1C N1 65.0(4) . . ?
As1B As1C C49 79.7(4) . . ?
N1 As1C C49 90.0(3) . . ?
P1B P1C N1 70.3(7) . . ?
P1B P1C N2 79.2(7) . . ?
N1 P1C N2 98.5(7) . . ?
P1B P1C As1B 51.6(6) . . ?
N1 P1C As1B 33.5(3) . . ?
N2 P1C As1B 68.5(4) . . ?
C1 N1 P1C 123.1(5) . . ?
C1 N1 P1B 127.17(16) . . ?
P1C N1 P1B 39.8(5) . . ?
C1 N1 P1A 124.26(12) . . ?
C1 N1 As1B 118.61(12) . . ?
P1C N1 As1B 115.0(5) . . ?
P1B N1 As1B 86.80(14) . . ?
C1 N1 As1C 115.8(2) . . ?
P1C N1 As1C 119.4(5) . . ?
P1B N1 As1C 109.3(3) . . ?
As1B N1 As1C 32.3(3) . . ?
C1 N1 As1A 117.08(11) . . ?
P1A N1 As1A 77.10(6) . . ?
C49 N2 C25 121.18(13) . . ?
C49 N2 P1C 119.9(4) . . ?
C25 N2 P1C 118.7(4) . . ?
C49 N2 P1A 102.71(11) . . ?
C25 N2 P1A 128.42(11) . . ?
C49 N2 P1B 103.72(15) . . ?
C25 N2 P1B 121.47(15) . . ?
P1C N2 P1B 34.6(5) . . ?
C49 N3 C50 120.37(15) . . ?
C2 C1 C6 119.14(15) . . ?
C2 C1 N1 116.86(15) . . ?
C6 C1 N1 123.98(15) . . ?
C3 C2 C1 119.63(17) . . ?
C3 C2 C7 116.32(16) . . ?
C1 C2 C7 124.01(15) . . ?
C4 C3 C2 121.68(18) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.73(17) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 122.11(17) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.63(17) . . ?
C5 C6 C16 118.06(15) . . ?
C1 C6 C16 123.12(15) . . ?
C12 C7 C8 119.97(18) . . ?
C12 C7 C2 119.30(18) . . ?
C8 C7 C2 120.45(17) . . ?
C9 C8 C7 118.89(19) . . ?
C9 C8 C13 120.6(2) . . ?
C7 C8 C13 120.46(17) . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 C14 121.3(2) . . ?
C11 C10 C14 120.3(2) . . ?
C10 C11 C12 122.0(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.6(2) . . ?
C11 C12 C15 120.7(2) . . ?
C7 C12 C15 120.66(19) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.44(17) . . ?
C21 C16 C6 118.75(16) . . ?
C17 C16 C6 121.69(16) . . ?
C18 C17 C16 119.34(18) . . ?
C18 C17 C22 119.52(17) . . ?
C16 C17 C22 121.12(17) . . ?
C19 C18 C17 121.84(19) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 117.46(18) . . ?
C20 C19 C23 121.11(18) . . ?
C18 C19 C23 121.42(19) . . ?
C19 C20 C21 122.87(18) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 118.72(17) . . ?
C20 C21 C24 119.75(17) . . ?
C16 C21 C24 121.51(17) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.90(16) . . ?
C26 C25 N2 119.61(15) . . ?
C30 C25 N2 120.46(15) . . ?
C27 C26 C25 119.35(16) . . ?
C27 C26 C31 115.48(16) . . ?
C25 C26 C31 125.14(16) . . ?
C28 C27 C26 121.44(18) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 118.91(18) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 122.17(17) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 117.93(16) . . ?
C29 C30 C40 116.45(16) . . ?
C25 C30 C40 125.37(16) . . ?
C36 C31 C32 120.98(17) . . ?
C36 C31 C26 120.53(17) . . ?
C32 C31 C26 118.25(18) . . ?
C33 C32 C31 118.3(2) . . ?
C33 C32 C37 120.05(18) . . ?
C31 C32 C37 121.69(17) . . ?
C34 C33 C32 122.22(19) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.28(18) . . ?
C33 C34 C38 120.8(2) . . ?
C35 C34 C38 120.9(2) . . ?
C34 C35 C36 121.8(2) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 118.30(19) . . ?
C31 C36 C39 121.01(17) . . ?
C35 C36 C39 120.7(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 120.18(17) . . ?
C45 C40 C30 119.43(16) . . ?
C41 C40 C30 119.92(16) . . ?
C42 C41 C40 118.47(18) . . ?
C42 C41 C46 118.58(17) . . ?
C40 C41 C46 122.93(17) . . ?
C43 C42 C41 121.68(19) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C42 118.33(19) . . ?
C44 C43 C47 121.1(2) . . ?
C42 C43 C47 120.6(2) . . ?
C43 C44 C45 122.2(2) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C40 119.12(19) . . ?
C44 C45 C48 118.44(18) . . ?
C40 C45 C48 122.44(18) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 N2 125.56(16) . . ?
N3 C49 As1C 123.7(2) . . ?
N2 C49 As1C 110.7(2) . . ?
N3 C49 As1A 127.53(14) . . ?
N2 C49 As1A 104.01(11) . . ?
N3 C49 As1B 124.58(14) . . ?
N2 C49 As1B 101.12(12) . . ?
As1C C49 As1B 28.5(3) . . ?
C55 C50 C51 121.27(18) . . ?
C55 C50 N3 120.78(17) . . ?
C51 C50 N3 117.78(18) . . ?
C52 C51 C50 118.2(2) . . ?
C52 C51 C56 121.2(2) . . ?
C50 C51 C56 120.60(19) . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 120.3(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.9(2) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 118.3(2) . . ?
C50 C55 C57 121.93(18) . . ?
C54 C55 C57 119.7(2) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59A C58A C63A 120.0 . . ?
C59A C58A C59A 87.6(4) . 2_665 ?
C63A C58A C59A 33.7(4) . 2_665 ?
C59A C58A H58A 120.0 . . ?
C63A C58A H58A 120.0 . . ?
C59A C58A H58A 150.8 2_665 . ?
C60A C59A C58A 120.0 . . ?
C60A C59A C58A 29.2(4) . 2_665 ?
C58A C59A C58A 92.4(4) . 2_665 ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C58A C59A H59A 146.3 2_665 . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A C58A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C58A C63A H63A 120.0 . . ?
C59B C58B C63B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C63B C58B H58B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B C60B 83.7(6) . 2_665 ?
C58B C59B C60B 36.9(7) . 2_665 ?
C60B C59B H59B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C60B C59B H59B 155.4 2_665 . ?
C59B C60B C61B 120.0 . . ?
C59B C60B C59B 96.3(7) . 2_665 ?
C61B C60B C59B 24.6(7) . 2_665 ?
C59B C60B C61B 19.7(8) . 2_665 ?
C61B C60B C61B 101.3(8) . 2_665 ?
C59B C60B C61B 77.1(5) 2_665 2_665 ?
C59B C60B H60B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 143.1 2_665 . ?
C61B C60B H60B 138.3 2_665 . ?
C62B C61B C60B 120.0 . . ?
C62B C61B C60B 41.7(6) . 2_665 ?
C60B C61B C60B 78.7(7) . 2_665 ?
C62B C61B H61B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C60B C61B H61B 160.3 2_665 . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C62B C63B C58B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C58B C63B H63B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C49 As1B As1C N1 -94.86(16) . . . . ?
P1B As1B As1C N1 -33.3(2) . . . . ?
P1C As1B As1C N1 -30.2(3) . . . . ?
N1 As1B As1C C49 94.86(15) . . . . ?
P1B As1B As1C C49 61.6(2) . . . . ?
P1C As1B As1C C49 64.6(3) . . . . ?
N2 P1B P1C N1 103.2(5) . . . . ?
As1B P1B P1C N1 32.1(4) . . . . ?
N1 P1B P1C N2 -103.2(5) . . . . ?
As1B P1B P1C N2 -71.1(4) . . . . ?
N1 P1B P1C As1B -32.1(4) . . . . ?
N2 P1B P1C As1B 71.1(4) . . . . ?
P1B P1C N1 C1 110.1(5) . . . . ?
N2 P1C N1 C1 -174.7(3) . . . . ?
As1B P1C N1 C1 159.2(6) . . . . ?
N2 P1C N1 P1B 75.2(6) . . . . ?
As1B P1C N1 P1B 49.1(8) . . . . ?
P1B P1C N1 P1A -144.7(10) . . . . ?
N2 P1C N1 P1A -69.5(6) . . . . ?
As1B P1C N1 P1A -95.6(6) . . . . ?
P1B P1C N1 As1B -49.1(8) . . . . ?
N2 P1C N1 As1B 26.1(8) . . . . ?
P1B P1C N1 As1C -85.3(8) . . . . ?
N2 P1C N1 As1C -10.1(10) . . . . ?
As1B P1C N1 As1C -36.2(4) . . . . ?
P1B P1C N1 As1A -107.3(6) . . . . ?
N2 P1C N1 As1A -32.1(7) . . . . ?
As1B P1C N1 As1A -58.2(2) . . . . ?
P1C P1B N1 C1 -99.3(7) . . . . ?
N2 P1B N1 C1 -162.48(15) . . . . ?
As1B P1B N1 C1 124.02(19) . . . . ?
N2 P1B N1 P1C -63.2(7) . . . . ?
As1B P1B N1 P1C -136.7(7) . . . . ?
P1C P1B N1 P1A 22.1(7) . . . . ?
N2 P1B N1 P1A -41.03(10) . . . . ?
As1B P1B N1 P1A -114.53(9) . . . . ?
P1C P1B N1 As1B 136.7(7) . . . . ?
N2 P1B N1 As1B 73.50(13) . . . . ?
P1C P1B N1 As1C 113.0(8) . . . . ?
N2 P1B N1 As1C 49.9(4) . . . . ?
As1B P1B N1 As1C -23.6(3) . . . . ?
P1C P1B N1 As1A 89.3(7) . . . . ?
N2 P1B N1 As1A 26.16(17) . . . . ?
As1B P1B N1 As1A -47.34(9) . . . . ?
N2 P1A N1 C1 168.95(14) . . . . ?
As1A P1A N1 C1 -114.14(15) . . . . ?
N2 P1A N1 P1C 66.9(7) . . . . ?
As1A P1A N1 P1C 143.8(7) . . . . ?
N2 P1A N1 P1B 44.28(13) . . . . ?
As1A P1A N1 P1B 121.19(13) . . . . ?
N2 P1A N1 As1B -35.41(11) . . . . ?
As1A P1A N1 As1B 41.49(8) . . . . ?
N2 P1A N1 As1C -64.1(3) . . . . ?
As1A P1A N1 As1C 12.8(3) . . . . ?
N2 P1A N1 As1A -76.91(6) . . . . ?
As1C As1B N1 C1 93.8(4) . . . . ?
C49 As1B N1 C1 165.09(13) . . . . ?
P1B As1B N1 C1 -131.21(19) . . . . ?
P1C As1B N1 C1 -160.2(6) . . . . ?
As1C As1B N1 P1C -106.0(7) . . . . ?
C49 As1B N1 P1C -34.7(6) . . . . ?
P1B As1B N1 P1C 29.0(6) . . . . ?
As1C As1B N1 P1B -135.0(4) . . . . ?
C49 As1B N1 P1B -63.70(14) . . . . ?
P1C As1B N1 P1B -29.0(6) . . . . ?
As1C As1B N1 P1A -63.4(4) . . . . ?
C49 As1B N1 P1A 7.95(12) . . . . ?
P1B As1B N1 P1A 71.65(13) . . . . ?
P1C As1B N1 P1A 42.6(6) . . . . ?
C49 As1B N1 As1C 71.3(4) . . . . ?
P1B As1B N1 As1C 135.0(4) . . . . ?
P1C As1B N1 As1C 106.0(7) . . . . ?
As1C As1B N1 As1A -10.4(3) . . . . ?
C49 As1B N1 As1A 60.94(7) . . . . ?
P1B As1B N1 As1A 124.64(13) . . . . ?
P1C As1B N1 As1A 95.6(6) . . . . ?
As1B As1C N1 C1 -103.3(3) . . . . ?
C49 As1C N1 C1 178.0(2) . . . . ?
As1B As1C N1 P1C 91.0(8) . . . . ?
C49 As1C N1 P1C 12.3(8) . . . . ?
As1B As1C N1 P1B 48.4(4) . . . . ?
C49 As1C N1 P1B -30.2(5) . . . . ?
As1B As1C N1 P1A 123.9(3) . . . . ?
C49 As1C N1 P1A 45.3(4) . . . . ?
C49 As1C N1 As1B -78.7(4) . . . . ?
As1B As1C N1 As1A 157.9(7) . . . . ?
C49 As1C N1 As1A 79.2(4) . . . . ?
P1B P1C N2 C49 69.4(8) . . . . ?
N1 P1C N2 C49 1.5(9) . . . . ?
As1B P1C N2 C49 16.6(4) . . . . ?
P1B P1C N2 C25 -104.8(6) . . . . ?
N1 P1C N2 C25 -172.7(4) . . . . ?
As1B P1C N2 C25 -157.6(2) . . . . ?
P1B P1C N2 P1A 138.3(11) . . . . ?
N1 P1C N2 P1A 70.4(7) . . . . ?
As1B P1C N2 P1A 85.5(6) . . . . ?
N1 P1C N2 P1B -68.0(7) . . . . ?
As1B P1C N2 P1B -52.9(6) . . . . ?
N1 P1A N2 C49 60.46(12) . . . . ?
As1A P1A N2 C49 4.97(10) . . . . ?
N1 P1A N2 C25 -150.64(15) . . . . ?
As1A P1A N2 C25 153.87(15) . . . . ?
N1 P1A N2 P1C -63.5(7) . . . . ?
As1A P1A N2 P1C -119.0(7) . . . . ?
N1 P1A N2 P1B -38.98(12) . . . . ?
As1A P1A N2 P1B -94.47(11) . . . . ?
P1C N1 C1 C2 -83.2(7) . . . . ?
P1B N1 C1 C2 -34.2(3) . . . . ?
P1A N1 C1 C2 -130.45(15) . . . . ?
As1B N1 C1 C2 75.26(19) . . . . ?
As1C N1 C1 C2 111.6(4) . . . . ?
As1A N1 C1 C2 136.98(13) . . . . ?
P1C N1 C1 C6 98.4(7) . . . . ?
P1B N1 C1 C6 147.4(2) . . . . ?
P1A N1 C1 C6 51.2(2) . . . . ?
As1B N1 C1 C6 -103.12(19) . . . . ?
As1C N1 C1 C6 -66.8(4) . . . . ?
As1A N1 C1 C6 -41.4(2) . . . . ?
C6 C1 C2 C3 1.9(3) . . . . ?
N1 C1 C2 C3 -176.60(16) . . . . ?
C6 C1 C2 C7 -175.89(17) . . . . ?
N1 C1 C2 C7 5.7(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C7 C2 C3 C4 178.82(18) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 2.0(3) . . . . ?
C4 C5 C6 C16 -173.16(17) . . . . ?
C2 C1 C6 C5 -3.2(3) . . . . ?
N1 C1 C6 C5 175.10(15) . . . . ?
C2 C1 C6 C16 171.63(16) . . . . ?
N1 C1 C6 C16 -10.0(3) . . . . ?
C3 C2 C7 C12 -82.4(2) . . . . ?
C1 C2 C7 C12 95.4(2) . . . . ?
C3 C2 C7 C8 91.6(2) . . . . ?
C1 C2 C7 C8 -90.6(2) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C2 C7 C8 C9 -173.09(17) . . . . ?
C12 C7 C8 C13 -179.72(18) . . . . ?
C2 C7 C8 C13 6.4(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C13 C8 C9 C10 -178.4(2) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C8 C9 C10 C14 -179.00(19) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C14 C10 C11 C12 177.50(19) . . . . ?
C10 C11 C12 C7 1.9(3) . . . . ?
C10 C11 C12 C15 -177.69(18) . . . . ?
C8 C7 C12 C11 -2.2(3) . . . . ?
C2 C7 C12 C11 171.73(16) . . . . ?
C8 C7 C12 C15 177.32(17) . . . . ?
C2 C7 C12 C15 -8.7(3) . . . . ?
C5 C6 C16 C21 92.4(2) . . . . ?
C1 C6 C16 C21 -82.5(2) . . . . ?
C5 C6 C16 C17 -83.4(2) . . . . ?
C1 C6 C16 C17 101.7(2) . . . . ?
C21 C16 C17 C18 6.1(3) . . . . ?
C6 C16 C17 C18 -178.01(16) . . . . ?
C21 C16 C17 C22 -172.19(17) . . . . ?
C6 C16 C17 C22 3.7(3) . . . . ?
C16 C17 C18 C19 -2.8(3) . . . . ?
C22 C17 C18 C19 175.55(18) . . . . ?
C17 C18 C19 C20 -2.3(3) . . . . ?
C17 C18 C19 C23 177.15(18) . . . . ?
C18 C19 C20 C21 4.1(3) . . . . ?
C23 C19 C20 C21 -175.28(17) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C19 C20 C21 C24 -179.16(17) . . . . ?
C17 C16 C21 C20 -4.4(2) . . . . ?
C6 C16 C21 C20 179.65(15) . . . . ?
C17 C16 C21 C24 173.90(16) . . . . ?
C6 C16 C21 C24 -2.1(2) . . . . ?
C49 N2 C25 C26 124.22(18) . . . . ?
P1C N2 C25 C26 -61.6(6) . . . . ?
P1A N2 C25 C26 -19.7(2) . . . . ?
P1B N2 C25 C26 -101.7(2) . . . . ?
C49 N2 C25 C30 -53.9(2) . . . . ?
P1C N2 C25 C30 120.2(6) . . . . ?
P1A N2 C25 C30 162.17(13) . . . . ?
P1B N2 C25 C30 80.1(2) . . . . ?
C30 C25 C26 C27 5.0(3) . . . . ?
N2 C25 C26 C27 -173.16(17) . . . . ?
C30 C25 C26 C31 -172.83(17) . . . . ?
N2 C25 C26 C31 9.0(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C31 C26 C27 C28 177.71(19) . . . . ?
C26 C27 C28 C29 -3.3(3) . . . . ?
C27 C28 C29 C30 2.3(3) . . . . ?
C28 C29 C30 C25 2.3(3) . . . . ?
C28 C29 C30 C40 -172.23(18) . . . . ?
C26 C25 C30 C29 -5.9(3) . . . . ?
N2 C25 C30 C29 172.23(16) . . . . ?
C26 C25 C30 C40 168.11(17) . . . . ?
N2 C25 C30 C40 -13.8(3) . . . . ?
C27 C26 C31 C36 95.7(2) . . . . ?
C25 C26 C31 C36 -86.4(2) . . . . ?
C27 C26 C31 C32 -78.6(2) . . . . ?
C25 C26 C31 C32 99.3(2) . . . . ?
C36 C31 C32 C33 -3.7(3) . . . . ?
C26 C31 C32 C33 170.62(16) . . . . ?
C36 C31 C32 C37 176.08(18) . . . . ?
C26 C31 C32 C37 -9.6(3) . . . . ?
C31 C32 C33 C34 1.5(3) . . . . ?
C37 C32 C33 C34 -178.27(18) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C32 C33 C34 C38 -178.25(18) . . . . ?
C33 C34 C35 C36 -2.2(3) . . . . ?
C38 C34 C35 C36 177.45(18) . . . . ?
C32 C31 C36 C35 2.9(3) . . . . ?
C26 C31 C36 C35 -171.25(17) . . . . ?
C32 C31 C36 C39 -176.2(2) . . . . ?
C26 C31 C36 C39 9.6(3) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C34 C35 C36 C39 179.2(2) . . . . ?
C29 C30 C40 C45 111.4(2) . . . . ?
C25 C30 C40 C45 -62.7(3) . . . . ?
C29 C30 C40 C41 -60.8(2) . . . . ?
C25 C30 C40 C41 125.1(2) . . . . ?
C45 C40 C41 C42 -0.2(3) . . . . ?
C30 C40 C41 C42 171.99(17) . . . . ?
C45 C40 C41 C46 177.87(18) . . . . ?
C30 C40 C41 C46 -10.0(3) . . . . ?
C40 C41 C42 C43 0.7(3) . . . . ?
C46 C41 C42 C43 -177.4(2) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C41 C42 C43 C47 177.6(2) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C47 C43 C44 C45 -178.7(2) . . . . ?
C43 C44 C45 C40 1.3(3) . . . . ?
C43 C44 C45 C48 -178.8(2) . . . . ?
C41 C40 C45 C44 -0.8(3) . . . . ?
C30 C40 C45 C44 -173.03(19) . . . . ?
C41 C40 C45 C48 179.25(19) . . . . ?
C30 C40 C45 C48 7.1(3) . . . . ?
C50 N3 C49 N2 179.75(17) . . . . ?
C50 N3 C49 As1C 3.9(5) . . . . ?
C50 N3 C49 As1A -22.7(3) . . . . ?
C50 N3 C49 As1B 38.4(2) . . . . ?
C25 N2 C49 N3 4.3(3) . . . . ?
P1C N2 C49 N3 -169.8(6) . . . . ?
P1A N2 C49 N3 156.05(17) . . . . ?
P1B N2 C49 N3 -136.6(2) . . . . ?
C25 N2 C49 As1C -179.4(4) . . . . ?
P1C N2 C49 As1C 6.5(6) . . . . ?
P1A N2 C49 As1C -27.6(4) . . . . ?
P1B N2 C49 As1C 39.7(4) . . . . ?
C25 N2 C49 As1A -157.55(13) . . . . ?
P1C N2 C49 As1A 28.4(6) . . . . ?
P1A N2 C49 As1A -5.78(12) . . . . ?
P1B N2 C49 As1A 61.57(14) . . . . ?
C25 N2 C49 As1B 152.66(14) . . . . ?
P1C N2 C49 As1B -21.4(6) . . . . ?
P1A N2 C49 As1B -55.57(11) . . . . ?
P1B N2 C49 As1B 11.78(15) . . . . ?
C49 N3 C50 C55 -73.8(2) . . . . ?
C49 N3 C50 C51 110.9(2) . . . . ?
C55 C50 C51 C52 0.2(3) . . . . ?
N3 C50 C51 C52 175.48(16) . . . . ?
C55 C50 C51 C56 179.50(18) . . . . ?
N3 C50 C51 C56 -5.2(3) . . . . ?
C50 C51 C52 C53 -1.7(3) . . . . ?
C56 C51 C52 C53 179.0(2) . . . . ?
C51 C52 C53 C54 1.5(4) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
C51 C50 C55 C54 1.4(3) . . . . ?
N3 C50 C55 C54 -173.75(17) . . . . ?
C51 C50 C55 C57 -179.49(19) . . . . ?
N3 C50 C55 C57 5.4(3) . . . . ?
C53 C54 C55 C50 -1.6(3) . . . . ?
C53 C54 C55 C57 179.3(2) . . . . ?
C63A C58A C59A C60A 0.0 . . . . ?
C59A C58A C59A C60A 9.9(4) 2_665 . . . ?
C63A C58A C59A C58A -9.9(4) . . . 2_665 ?
C59A C58A C59A C58A 0.0(4) 2_665 . . 2_665 ?
C58A C59A C60A C61A 0.0 . . . . ?
C58A C59A C60A C61A 20.7(8) 2_665 . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C58A 0.0 . . . . ?
C59A C58A C63A C62A 0.0 . . . . ?
C59A C58A C63A C62A -18.1(8) 2_665 . . . ?
C63B C58B C59B C60B 0.0 . . . . ?
C63B C58B C59B C60B -11.4(12) . . . 2_665 ?
C58B C59B C60B C61B 0.0 . . . . ?
C60B C59B C60B C61B 6.9(7) 2_665 . . . ?
C58B C59B C60B C59B -6.9(6) . . . 2_665 ?
C60B C59B C60B C59B 0.0(6) 2_665 . . 2_665 ?
C58B C59B C60B C61B -19(2) . . . 2_665 ?
C60B C59B C60B C61B -12.4(18) 2_665 . . 2_665 ?
C59B C60B C61B C62B 0.0 . . . . ?
C59B C60B C61B C62B 16.6(15) 2_665 . . . ?
C61B C60B C61B C62B 6.5(8) 2_665 . . . ?
C59B C60B C61B C60B -6.5(7) . . . 2_665 ?
C59B C60B C61B C60B 10.1(12) 2_665 . . 2_665 ?
C61B C60B C61B C60B 0.0(5) 2_665 . . 2_665 ?
C60B C61B C62B C63B 0.0 . . . . ?
C60B C61B C62B C63B 9.6(11) 2_665 . . . ?
C61B C62B C63B C58B 0.0 . . . . ?
C59B C58B C63B C62B 0.0 . . . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah167d
_database_code_depnum_ccdc_archive 'CCDC 1421416'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H68 As N3 P2, 0.54 (C6 H6)'
_chemical_formula_sum            'C65.25 H71.25 As N3 P2'
_chemical_formula_weight         1034.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.123(2)
_cell_length_b                   12.4043(9)
_cell_length_c                   39.140(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.871(3)
_cell_angle_gamma                90
_cell_volume                     11207.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9572
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.78

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             4374
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72808
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             31138
_reflns_number_gt                21139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+6.5330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31138
_refine_ls_number_parameters     1286
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.62223(2) 0.04628(2) 0.42511(2) 0.02054(5) Uani 1 1 d . . . . .
P1 P 0.65753(3) 0.03413(4) 0.35993(2) 0.02163(12) Uani 1 1 d . . . . .
P2 P 0.67716(3) -0.13032(5) 0.38689(2) 0.02616(13) Uani 1 1 d . . . . .
N1 N 0.66871(8) 0.10915(14) 0.39885(4) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.58182(8) 0.03429(14) 0.35063(4) 0.0217(4) Uani 1 1 d . . . . .
N3 N 0.50539(9) 0.00855(15) 0.37517(5) 0.0267(4) Uani 1 1 d . . . . .
C1 C 0.72467(10) 0.14675(17) 0.42006(6) 0.0230(5) Uani 1 1 d . . . . .
C2 C 0.72660(11) 0.22306(18) 0.44751(6) 0.0264(5) Uani 1 1 d . . . . .
C3 C 0.77992(12) 0.2554(2) 0.47007(7) 0.0379(6) Uani 1 1 d . . . . .
H3 H 0.7806 0.3045 0.4888 0.045 Uiso 1 1 calc R U . . .
C4 C 0.83108(13) 0.2193(3) 0.46628(8) 0.0495(8) Uani 1 1 d . . . . .
H4 H 0.8669 0.2409 0.4825 0.059 Uiso 1 1 calc R U . . .
C5 C 0.82978(12) 0.1507(2) 0.43837(7) 0.0428(7) Uani 1 1 d . . . . .
H5 H 0.8653 0.1279 0.4348 0.051 Uiso 1 1 calc R U . . .
C6 C 0.77757(11) 0.11355(19) 0.41511(6) 0.0280(5) Uani 1 1 d . . . . .
C7 C 0.67555(11) 0.28443(18) 0.45188(6) 0.0271(5) Uani 1 1 d . . . . .
C8 C 0.65281(12) 0.36826(19) 0.42802(7) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.61010(13) 0.4340(2) 0.43397(8) 0.0411(7) Uani 1 1 d . . . . .
H9 H 0.5937 0.4888 0.4171 0.049 Uiso 1 1 calc R U . . .
C10 C 0.59074(13) 0.4223(2) 0.46364(8) 0.0424(7) Uani 1 1 d . . . . .
C11 C 0.61529(13) 0.3423(2) 0.48792(7) 0.0412(7) Uani 1 1 d . . . . .
H11 H 0.6027 0.3342 0.5086 0.049 Uiso 1 1 calc R U . . .
C12 C 0.65810(11) 0.27299(19) 0.48294(6) 0.0313(5) Uani 1 1 d . . . . .
C13 C 0.67624(15) 0.3915(2) 0.39715(8) 0.0488(8) Uani 1 1 d . . . . .
H13A H 0.6709 0.3282 0.3816 0.073 Uiso 1 1 calc R U . . .
H13B H 0.7176 0.4085 0.4062 0.073 Uiso 1 1 calc R U . . .
H13C H 0.6555 0.4531 0.3836 0.073 Uiso 1 1 calc R U . . .
C14 C 0.54325(16) 0.4940(3) 0.46889(10) 0.0647(10) Uani 1 1 d . . . . .
H14A H 0.5596 0.5446 0.4885 0.097 Uiso 1 1 calc R U . . .
H14B H 0.5136 0.4496 0.4747 0.097 Uiso 1 1 calc R U . . .
H14C H 0.5257 0.5344 0.4469 0.097 Uiso 1 1 calc R U . . .
C15 C 0.68330(14) 0.1880(2) 0.51038(7) 0.0416(7) Uani 1 1 d . . . . .
H15A H 0.6541 0.1653 0.5218 0.062 Uiso 1 1 calc R U . . .
H15B H 0.7170 0.2174 0.5284 0.062 Uiso 1 1 calc R U . . .
H15C H 0.6952 0.1258 0.4988 0.062 Uiso 1 1 calc R U . . .
C16 C 0.78577(10) 0.04366(19) 0.38555(6) 0.0267(5) Uani 1 1 d . . . . .
C17 C 0.80812(10) -0.0612(2) 0.39328(6) 0.0290(5) Uani 1 1 d . . . . .
C18 C 0.82317(11) -0.1182(2) 0.36678(7) 0.0354(6) Uani 1 1 d . . . . .
H18 H 0.8370 -0.1899 0.3716 0.043 Uiso 1 1 calc R U . . .
C19 C 0.81884(12) -0.0747(2) 0.33362(7) 0.0387(6) Uani 1 1 d . . . . .
C20 C 0.79767(12) 0.0285(2) 0.32677(7) 0.0380(6) Uani 1 1 d . . . . .
H20 H 0.7942 0.0593 0.3040 0.046 Uiso 1 1 calc R U . . .
C21 C 0.78126(11) 0.0894(2) 0.35201(7) 0.0316(5) Uani 1 1 d . . . . .
C22 C 0.81947(13) -0.1103(2) 0.43009(7) 0.0410(6) Uani 1 1 d . . . . .
H22A H 0.7922 -0.0800 0.4419 0.061 Uiso 1 1 calc R U . . .
H22B H 0.8592 -0.0939 0.4443 0.061 Uiso 1 1 calc R U . . .
H22C H 0.8143 -0.1886 0.4279 0.061 Uiso 1 1 calc R U . . .
C23 C 0.84009(15) -0.1371(3) 0.30649(8) 0.0595(9) Uani 1 1 d . . . . .
H23A H 0.8325 -0.2141 0.3085 0.089 Uiso 1 1 calc R U . . .
H23B H 0.8818 -0.1255 0.3111 0.089 Uiso 1 1 calc R U . . .
H23C H 0.8197 -0.1119 0.2824 0.089 Uiso 1 1 calc R U . . .
C24 C 0.76144(14) 0.2047(2) 0.34371(8) 0.0454(7) Uani 1 1 d . . . . .
H24A H 0.7888 0.2535 0.3599 0.068 Uiso 1 1 calc R U . . .
H24B H 0.7229 0.2137 0.3469 0.068 Uiso 1 1 calc R U . . .
H24C H 0.7598 0.2215 0.3190 0.068 Uiso 1 1 calc R U . . .
C25 C 0.54575(10) 0.02895(18) 0.31384(6) 0.0252(5) Uani 1 1 d . . . . .
C26 C 0.55535(11) -0.05249(19) 0.29105(6) 0.0281(5) Uani 1 1 d . . . . .
C27 C 0.52161(13) -0.0529(2) 0.25544(6) 0.0393(6) Uani 1 1 d . . . . .
H27 H 0.5280 -0.1074 0.2399 0.047 Uiso 1 1 calc R U . . .
C28 C 0.47955(14) 0.0230(2) 0.24212(7) 0.0454(7) Uani 1 1 d . . . . .
H28 H 0.4575 0.0216 0.2177 0.054 Uiso 1 1 calc R U . . .
C29 C 0.46959(13) 0.1017(2) 0.26477(7) 0.0395(6) Uani 1 1 d . . . . .
H29 H 0.4398 0.1531 0.2557 0.047 Uiso 1 1 calc R U . . .
C30 C 0.50240(11) 0.10710(19) 0.30053(6) 0.0304(5) Uani 1 1 d . . . . .
C31 C 0.59889(11) -0.14145(19) 0.30149(6) 0.0280(5) Uani 1 1 d . . . . .
C32 C 0.58706(11) -0.23243(19) 0.31960(6) 0.0301(5) Uani 1 1 d . . . . .
C33 C 0.62482(12) -0.3200(2) 0.32524(7) 0.0352(6) Uani 1 1 d . . . . .
H33 H 0.6168 -0.3813 0.3375 0.042 Uiso 1 1 calc R U . . .
C34 C 0.67337(14) -0.3206(2) 0.31356(7) 0.0433(7) Uani 1 1 d . . . . .
C35 C 0.68404(13) -0.2310(2) 0.29539(7) 0.0428(7) Uani 1 1 d . . . . .
H35 H 0.7174 -0.2304 0.2872 0.051 Uiso 1 1 calc R U . . .
C36 C 0.64734(12) -0.1415(2) 0.28870(6) 0.0347(6) Uani 1 1 d . . . . .
C37 C 0.53507(13) -0.2374(2) 0.33300(8) 0.0460(7) Uani 1 1 d . . . . .
H37A H 0.5356 -0.1761 0.3489 0.069 Uiso 1 1 calc R U . . .
H37B H 0.5357 -0.3048 0.3461 0.069 Uiso 1 1 calc R U . . .
H37C H 0.4998 -0.2345 0.3128 0.069 Uiso 1 1 calc R U . . .
C38 C 0.71419(19) -0.4157(3) 0.32113(11) 0.0813(13) Uani 1 1 d . . . . .
H38A H 0.7009 -0.4696 0.3022 0.122 Uiso 1 1 calc R U . . .
H38B H 0.7149 -0.4478 0.3441 0.122 Uiso 1 1 calc R U . . .
H38C H 0.7532 -0.3915 0.3220 0.122 Uiso 1 1 calc R U . . .
C39 C 0.66033(15) -0.0484(2) 0.26725(8) 0.0480(7) Uani 1 1 d . . . . .
H39A H 0.6569 0.0197 0.2792 0.072 Uiso 1 1 calc R U . . .
H39B H 0.6327 -0.0489 0.2433 0.072 Uiso 1 1 calc R U . . .
H39C H 0.6998 -0.0556 0.2654 0.072 Uiso 1 1 calc R U . . .
C40 C 0.48910(11) 0.20196(19) 0.32064(6) 0.0306(5) Uani 1 1 d . . . . .
C41 C 0.52743(12) 0.2902(2) 0.32712(6) 0.0333(6) Uani 1 1 d . . . . .
C42 C 0.51121(14) 0.3840(2) 0.34159(7) 0.0396(7) Uani 1 1 d . . . . .
H42 H 0.5371 0.4436 0.3463 0.048 Uiso 1 1 calc R U . . .
C43 C 0.45915(14) 0.3935(2) 0.34926(7) 0.0439(7) Uani 1 1 d . . . . .
C44 C 0.42164(14) 0.3059(2) 0.34213(7) 0.0439(7) Uani 1 1 d . . . . .
H44 H 0.3854 0.3112 0.3470 0.053 Uiso 1 1 calc R U . . .
C45 C 0.43596(12) 0.2100(2) 0.32789(7) 0.0374(6) Uani 1 1 d . . . . .
C46 C 0.58201(14) 0.2871(2) 0.31632(8) 0.0452(7) Uani 1 1 d . . . . .
H46A H 0.6096 0.2375 0.3320 0.068 Uiso 1 1 calc R U . . .
H46B H 0.5989 0.3595 0.3183 0.068 Uiso 1 1 calc R U . . .
H46C H 0.5733 0.2623 0.2915 0.068 Uiso 1 1 calc R U . . .
C47 C 0.44260(18) 0.4963(3) 0.36484(9) 0.0649(10) Uani 1 1 d . . . . .
H47A H 0.4771 0.5276 0.3817 0.097 Uiso 1 1 calc R U . . .
H47B H 0.4137 0.4799 0.3773 0.097 Uiso 1 1 calc R U . . .
H47C H 0.4263 0.5479 0.3456 0.097 Uiso 1 1 calc R U . . .
C48 C 0.39274(13) 0.1186(2) 0.32015(9) 0.0506(8) Uani 1 1 d . . . . .
H48A H 0.3669 0.1259 0.3353 0.076 Uiso 1 1 calc R U . . .
H48B H 0.4134 0.0497 0.3252 0.076 Uiso 1 1 calc R U . . .
H48C H 0.3699 0.1210 0.2950 0.076 Uiso 1 1 calc R U . . .
C49 C 0.55868(10) 0.02732(16) 0.37925(6) 0.0216(4) Uani 1 1 d . . . . .
C50 C 0.48263(10) 0.0088(2) 0.40466(6) 0.0286(5) Uani 1 1 d . . . . .
C51 C 0.45122(11) -0.0832(2) 0.40964(7) 0.0360(6) Uani 1 1 d . . . . .
C52 C 0.42989(13) -0.0874(2) 0.43878(8) 0.0458(7) Uani 1 1 d . . . . .
H52 H 0.4095 -0.1498 0.4425 0.055 Uiso 1 1 calc R U . . .
C53 C 0.43757(14) -0.0028(3) 0.46262(8) 0.0479(7) Uani 1 1 d . . . . .
H53 H 0.4241 -0.0080 0.4831 0.057 Uiso 1 1 calc R U . . .
C54 C 0.46495(12) 0.0888(2) 0.45637(7) 0.0391(6) Uani 1 1 d . . . . .
H54 H 0.4691 0.1476 0.4725 0.047 Uiso 1 1 calc R U . . .
C55 C 0.48680(11) 0.0986(2) 0.42736(6) 0.0302(5) Uani 1 1 d . . . . .
C56 C 0.44055(14) -0.1752(2) 0.38344(9) 0.0498(8) Uani 1 1 d . . . . .
H56A H 0.4759 -0.2183 0.3875 0.075 Uiso 1 1 calc R U . . .
H56B H 0.4296 -0.1466 0.3591 0.075 Uiso 1 1 calc R U . . .
H56C H 0.4092 -0.2206 0.3867 0.075 Uiso 1 1 calc R U . . .
C57 C 0.51213(12) 0.20487(19) 0.42066(7) 0.0345(6) Uani 1 1 d . . . . .
H57A H 0.5174 0.2045 0.3968 0.041 Uiso 1 1 calc R U . . .
H57B H 0.5497 0.2158 0.4386 0.041 Uiso 1 1 calc R U . . .
H57C H 0.4858 0.2634 0.4223 0.041 Uiso 1 1 calc R U . . .
C58 C 0.65177(10) -0.10229(17) 0.42138(6) 0.0248(5) Uani 1 1 d . . . . .
C59 C 0.65042(11) -0.18007(19) 0.45157(6) 0.0320(5) Uani 1 1 d . . . . .
C60 C 0.69182(14) -0.1385(2) 0.48670(7) 0.0433(7) Uani 1 1 d . . . . .
H60A H 0.6914 -0.1880 0.5061 0.065 Uiso 1 1 calc R U . . .
H60B H 0.6793 -0.0667 0.4919 0.065 Uiso 1 1 calc R U . . .
H60C H 0.7312 -0.1341 0.4844 0.065 Uiso 1 1 calc R U . . .
C61 C 0.66981(15) -0.2931(2) 0.44408(8) 0.0486(8) Uani 1 1 d . . . . .
H61A H 0.6682 -0.3419 0.4635 0.073 Uiso 1 1 calc R U . . .
H61B H 0.7096 -0.2899 0.4425 0.073 Uiso 1 1 calc R U . . .
H61C H 0.6440 -0.3199 0.4215 0.073 Uiso 1 1 calc R U . . .
C62 C 0.58908(13) -0.1858(3) 0.45533(8) 0.0494(8) Uani 1 1 d . . . . .
H62A H 0.5763 -0.1132 0.4594 0.074 Uiso 1 1 calc R U . . .
H62B H 0.5890 -0.2322 0.4756 0.074 Uiso 1 1 calc R U . . .
H62C H 0.5627 -0.2155 0.4334 0.074 Uiso 1 1 calc R U . . .
As2 As 0.14881(2) 0.28501(2) 0.40926(2) 0.02098(5) Uani 1 1 d . . . . .
P3 P 0.04619(3) 0.38927(4) 0.36280(2) 0.02139(12) Uani 1 1 d . . . . .
P4 P 0.05969(3) 0.46189(5) 0.41791(2) 0.02423(12) Uani 1 1 d . . . . .
N4 N 0.07459(8) 0.26346(14) 0.37659(5) 0.0224(4) Uani 1 1 d . . . . .
N5 N 0.10952(8) 0.43718(14) 0.35475(5) 0.0206(4) Uani 1 1 d . . . . .
N6 N 0.21029(8) 0.44149(14) 0.37518(5) 0.0234(4) Uani 1 1 d . . . . .
C63 C 0.03869(10) 0.17213(17) 0.37807(6) 0.0250(5) Uani 1 1 d . . . . .
C64 C -0.01944(10) 0.18339(18) 0.37821(6) 0.0278(5) Uani 1 1 d . . . . .
C65 C -0.05419(12) 0.0921(2) 0.37627(8) 0.0400(6) Uani 1 1 d . . . . .
H65 H -0.0937 0.1009 0.3754 0.048 Uiso 1 1 calc R U . . .
C66 C -0.03247(13) -0.0102(2) 0.37558(9) 0.0474(7) Uani 1 1 d . . . . .
H66 H -0.0567 -0.0714 0.3742 0.057 Uiso 1 1 calc R U . . .
C67 C 0.02423(12) -0.0223(2) 0.37693(8) 0.0395(6) Uani 1 1 d . . . . .
H67 H 0.0395 -0.0930 0.3772 0.047 Uiso 1 1 calc R U . . .
C68 C 0.06084(10) 0.06611(18) 0.37791(6) 0.0281(5) Uani 1 1 d . . . . .
C69 C -0.04904(10) 0.28583(18) 0.38348(6) 0.0265(5) Uani 1 1 d . . . . .
C70 C -0.04586(11) 0.3175(2) 0.41833(6) 0.0314(5) Uani 1 1 d . . . . .
C71 C -0.07913(12) 0.4034(2) 0.42383(7) 0.0382(6) Uani 1 1 d . . . . .
H71 H -0.0758 0.4258 0.4476 0.046 Uiso 1 1 calc R U . . .
C72 C -0.11686(12) 0.4571(2) 0.39584(8) 0.0403(6) Uani 1 1 d . . . . .
C73 C -0.12091(12) 0.4236(2) 0.36125(7) 0.0370(6) Uani 1 1 d . . . . .
H73 H -0.1469 0.4599 0.3417 0.044 Uiso 1 1 calc R U . . .
C74 C -0.08802(11) 0.3387(2) 0.35458(6) 0.0308(5) Uani 1 1 d . . . . .
C75 C -0.00899(13) 0.2560(2) 0.45025(7) 0.0430(7) Uani 1 1 d . . . . .
H75A H -0.0287 0.1889 0.4531 0.065 Uiso 1 1 calc R U . . .
H75B H -0.0029 0.3001 0.4718 0.065 Uiso 1 1 calc R U . . .
H75C H 0.0285 0.2390 0.4466 0.065 Uiso 1 1 calc R U . . .
C76 C -0.15363(16) 0.5489(3) 0.40280(10) 0.0606(9) Uani 1 1 d . . . . .
H76A H -0.1665 0.5941 0.3814 0.091 Uiso 1 1 calc R U . . .
H76B H -0.1307 0.5925 0.4228 0.091 Uiso 1 1 calc R U . . .
H76C H -0.1875 0.5196 0.4087 0.091 Uiso 1 1 calc R U . . .
C77 C -0.09630(13) 0.3017(2) 0.31676(7) 0.0415(7) Uani 1 1 d . . . . .
H77A H -0.1201 0.3543 0.3002 0.062 Uiso 1 1 calc R U . . .
H77B H -0.1157 0.2314 0.3132 0.062 Uiso 1 1 calc R U . . .
H77C H -0.0585 0.2953 0.3123 0.062 Uiso 1 1 calc R U . . .
C78A C 0.1200(3) 0.0336(8) 0.3751(3) 0.0306(7) Uani 0.429(8) 1 d DG . P A 1
C79A C 0.1246(2) 0.0154(7) 0.3410(2) 0.0324(7) Uani 0.429(8) 1 d DG . P A 1
C80A C 0.1747(3) -0.0307(5) 0.33662(17) 0.0322(7) Uani 0.429(8) 1 d DG . P A 1
H80A H 0.1778 -0.0431 0.3133 0.039 Uiso 0.429(8) 1 calc R U P A 1
C81A C 0.2200(2) -0.0586(4) 0.3664(2) 0.0306(7) Uani 0.429(8) 1 d DG . P A 1
C82A C 0.2154(3) -0.0404(5) 0.40045(18) 0.0324(7) Uani 0.429(8) 1 d DG . P A 1
H82A H 0.2464 -0.0594 0.4208 0.039 Uiso 0.429(8) 1 calc R U P A 1
C83A C 0.1653(4) 0.0057(7) 0.4048(2) 0.0322(7) Uani 0.429(8) 1 d DG . P A 1
C84A C 0.0739(7) 0.037(2) 0.3085(4) 0.0415(16) Uani 0.429(8) 1 d D . P A 1
H84A H 0.0817 0.0055 0.2873 0.062 Uiso 0.429(8) 1 calc R U P A 1
H84B H 0.0682 0.1148 0.3051 0.062 Uiso 0.429(8) 1 calc R U P A 1
H84C H 0.0389 0.0041 0.3118 0.062 Uiso 0.429(8) 1 calc R U P A 1
C85A C 0.2773(4) -0.1078(16) 0.3640(4) 0.070(3) Uani 0.429(8) 1 d D . P A 1
H85A H 0.2733 -0.1293 0.3393 0.104 Uiso 0.429(8) 1 calc R U P A 1
H85B H 0.2868 -0.1712 0.3796 0.104 Uiso 0.429(8) 1 calc R U P A 1
H85C H 0.3084 -0.0543 0.3716 0.104 Uiso 0.429(8) 1 calc R U P A 1
C86A C 0.1589(9) 0.017(2) 0.4420(3) 0.0439(16) Uani 0.429(8) 1 d D . P A 1
H86A H 0.1249 0.0611 0.4411 0.066 Uiso 0.429(8) 1 calc R U P A 1
H86B H 0.1936 0.0508 0.4577 0.066 Uiso 0.429(8) 1 calc R U P A 1
H86C H 0.1539 -0.0550 0.4513 0.066 Uiso 0.429(8) 1 calc R U P A 1
C78B C 0.1207(2) 0.0320(6) 0.3792(2) 0.0306(7) Uani 0.571(8) 1 d DG . P A 2
C79B C 0.13302(19) 0.0074(5) 0.34757(18) 0.0324(7) Uani 0.571(8) 1 d DG . P A 2
C80B C 0.18636(19) -0.0370(3) 0.34851(15) 0.0322(7) Uani 0.571(8) 1 d DG . P A
2
H80B H 0.1948 -0.0539 0.3269 0.039 Uiso 0.571(8) 1 calc R U P A 2
C81B C 0.22735(14) -0.0566(3) 0.38109(16) 0.0306(7) Uani 0.571(8) 1 d DG . P A
2
C82B C 0.2150(2) -0.0319(3) 0.41275(15) 0.0324(7) Uani 0.571(8) 1 d DG . P A 2
H82B H 0.2430 -0.0454 0.4350 0.039 Uiso 0.571(8) 1 calc R U P A 2
C83B C 0.1617(3) 0.0124(5) 0.41182(18) 0.0322(7) Uani 0.571(8) 1 d DG . P A 2
C84B C 0.0868(5) 0.0195(15) 0.3120(3) 0.0415(16) Uani 0.571(8) 1 d D . P A 2
H84D H 0.1036 0.0036 0.2925 0.062 Uiso 0.571(8) 1 calc R U P A 2
H84E H 0.0720 0.0935 0.3095 0.062 Uiso 0.571(8) 1 calc R U P A 2
H84F H 0.0550 -0.0308 0.3109 0.062 Uiso 0.571(8) 1 calc R U P A 2
C85B C 0.2875(3) -0.0978(11) 0.3814(3) 0.070(3) Uani 0.571(8) 1 d D . P A 2
H85D H 0.2906 -0.0977 0.3570 0.104 Uiso 0.571(8) 1 calc R U P A 2
H85E H 0.2929 -0.1713 0.3910 0.104 Uiso 0.571(8) 1 calc R U P A 2
H85F H 0.3173 -0.0506 0.3964 0.104 Uiso 0.571(8) 1 calc R U P A 2
C86B C 0.1479(6) 0.0234(15) 0.4470(3) 0.0439(16) Uani 0.571(8) 1 d D . P A 2
H86D H 0.1349 0.0971 0.4494 0.066 Uiso 0.571(8) 1 calc R U P A 2
H86E H 0.1827 0.0077 0.4667 0.066 Uiso 0.571(8) 1 calc R U P A 2
H86F H 0.1172 -0.0275 0.4476 0.066 Uiso 0.571(8) 1 calc R U P A 2
C87 C 0.10702(10) 0.52307(17) 0.32903(6) 0.0245(5) Uani 1 1 d . . . . .
C88 C 0.12959(11) 0.50544(19) 0.30016(6) 0.0304(5) Uani 1 1 d . . . . .
C89 C 0.12658(13) 0.5881(2) 0.27559(7) 0.0421(7) Uani 1 1 d . . . . .
H89 H 0.1420 0.5767 0.2561 0.051 Uiso 1 1 calc R U . . .
C90 C 0.10155(15) 0.6864(2) 0.27896(8) 0.0495(8) Uani 1 1 d . . . . .
H90 H 0.0997 0.7420 0.2620 0.059 Uiso 1 1 calc R U . . .
C91 C 0.07941(13) 0.7028(2) 0.30715(7) 0.0414(7) Uani 1 1 d . . . . .
H91 H 0.0623 0.7703 0.3094 0.050 Uiso 1 1 calc R U . . .
C92 C 0.08139(11) 0.62252(18) 0.33256(6) 0.0287(5) Uani 1 1 d . . . . .
C93 C 0.15470(12) 0.4006(2) 0.29250(6) 0.0309(5) Uani 1 1 d . . . . .
C94 C 0.21416(12) 0.3927(2) 0.29563(6) 0.0352(6) Uani 1 1 d . . . . .
C95 C 0.23586(13) 0.2969(2) 0.28583(7) 0.0404(6) Uani 1 1 d . . . . .
H95 H 0.2761 0.2912 0.2883 0.048 Uiso 1 1 calc R U . . .
C96 C 0.20023(14) 0.2102(2) 0.27269(7) 0.0420(7) Uani 1 1 d . . . . .
C97 C 0.14164(14) 0.2203(2) 0.26869(6) 0.0400(6) Uani 1 1 d . . . . .
H97 H 0.1167 0.1616 0.2591 0.048 Uiso 1 1 calc R U . . .
C98 C 0.11783(12) 0.3143(2) 0.27830(6) 0.0334(6) Uani 1 1 d . . . . .
C99 C 0.25526(13) 0.4855(2) 0.30814(8) 0.0465(7) Uani 1 1 d . . . . .
H99A H 0.2575 0.5281 0.2875 0.070 Uiso 1 1 calc R U . . .
H99B H 0.2938 0.4576 0.3207 0.070 Uiso 1 1 calc R U . . .
H99C H 0.2413 0.5310 0.3243 0.070 Uiso 1 1 calc R U . . .
C100 C 0.22464(18) 0.1061(3) 0.26298(9) 0.0618(10) Uani 1 1 d . . . . .
H10A H 0.1942 0.0673 0.2451 0.093 Uiso 1 1 calc R U . . .
H10B H 0.2388 0.0613 0.2844 0.093 Uiso 1 1 calc R U . . .
H10C H 0.2567 0.1222 0.2531 0.093 Uiso 1 1 calc R U . . .
C101 C 0.05320(13) 0.3235(2) 0.27153(7) 0.0444(7) Uani 1 1 d . . . . .
H10D H 0.0396 0.3915 0.2592 0.067 Uiso 1 1 calc R U . . .
H10E H 0.0440 0.3221 0.2943 0.067 Uiso 1 1 calc R U . . .
H10F H 0.0340 0.2630 0.2567 0.067 Uiso 1 1 calc R U . . .
C102 C 0.05548(11) 0.65183(17) 0.36177(6) 0.0279(5) Uani 1 1 d . . . . .
C103 C 0.09124(12) 0.69121(17) 0.39443(7) 0.0322(6) Uani 1 1 d . . . . .
C104 C 0.06589(14) 0.7277(2) 0.42007(7) 0.0405(7) Uani 1 1 d . . . . .
H104 H 0.0901 0.7549 0.4420 0.049 Uiso 1 1 calc R U . . .
C105 C 0.00678(15) 0.7256(2) 0.41454(7) 0.0461(7) Uani 1 1 d . . . . .
C106 C -0.02783(13) 0.6877(2) 0.38198(7) 0.0406(6) Uani 1 1 d . . . . .
H106 H -0.0686 0.6858 0.3778 0.049 Uiso 1 1 calc R U . . .
C107 C -0.00470(12) 0.65229(19) 0.35514(7) 0.0328(6) Uani 1 1 d . . . . .
C108 C 0.15524(13) 0.6936(2) 0.40158(8) 0.0442(7) Uani 1 1 d . . . . .
H10G H 0.1693 0.6208 0.3990 0.066 Uiso 1 1 calc R U . . .
H10H H 0.1733 0.7194 0.4259 0.066 Uiso 1 1 calc R U . . .
H10I H 0.1653 0.7420 0.3845 0.066 Uiso 1 1 calc R U . . .
C109 C -0.0194(2) 0.7610(4) 0.44332(9) 0.0809(13) Uani 1 1 d . . . . .
H10J H -0.0556 0.7998 0.4325 0.121 Uiso 1 1 calc R U . . .
H10K H 0.0078 0.8086 0.4601 0.121 Uiso 1 1 calc R U . . .
H10L H -0.0273 0.6976 0.4561 0.121 Uiso 1 1 calc R U . . .
C110 C -0.04473(13) 0.6172(2) 0.31962(7) 0.0428(7) Uani 1 1 d . . . . .
H11A H -0.0458 0.6729 0.3017 0.064 Uiso 1 1 calc R U . . .
H11B H -0.0838 0.6064 0.3218 0.064 Uiso 1 1 calc R U . . .
H11C H -0.0306 0.5495 0.3123 0.064 Uiso 1 1 calc R U . . .
C111 C 0.16276(10) 0.40039(16) 0.37651(5) 0.0205(4) Uani 1 1 d . . . . .
C112 C 0.26478(10) 0.40094(18) 0.39515(6) 0.0248(5) Uani 1 1 d . . . . .
C113 C 0.28101(11) 0.29232(18) 0.39377(6) 0.0282(5) Uani 1 1 d . . . . .
C114 C 0.33523(12) 0.2600(2) 0.41548(7) 0.0394(6) Uani 1 1 d . . . . .
H114 H 0.3460 0.1863 0.4158 0.047 Uiso 1 1 calc R U . . .
C115 C 0.37344(13) 0.3328(3) 0.43646(8) 0.0481(8) Uani 1 1 d . . . . .
H115 H 0.4095 0.3088 0.4517 0.058 Uiso 1 1 calc R U . . .
C116 C 0.35914(12) 0.4400(2) 0.43519(8) 0.0430(7) Uani 1 1 d . . . . .
H116 H 0.3863 0.4902 0.4490 0.052 Uiso 1 1 calc R U . . .
C117 C 0.30571(11) 0.4767(2) 0.41406(7) 0.0317(5) Uani 1 1 d . . . . .
C118 C 0.24374(12) 0.21080(19) 0.36915(6) 0.0317(5) Uani 1 1 d . . . . .
H11D H 0.2127 0.2480 0.3512 0.048 Uiso 1 1 calc R U . . .
H11E H 0.2267 0.1616 0.3830 0.048 Uiso 1 1 calc R U . . .
H11F H 0.2674 0.1696 0.3572 0.048 Uiso 1 1 calc R U . . .
C119 C 0.29285(13) 0.5956(2) 0.41207(8) 0.0431(7) Uani 1 1 d . . . . .
H11G H 0.2686 0.6139 0.3880 0.065 Uiso 1 1 calc R U . . .
H11H H 0.3292 0.6361 0.4174 0.065 Uiso 1 1 calc R U . . .
H11I H 0.2723 0.6142 0.4295 0.065 Uiso 1 1 calc R U . . .
C120 C 0.12073(10) 0.39512(17) 0.43753(6) 0.0240(5) Uani 1 1 d . . . . .
C121 C 0.15766(11) 0.41343(19) 0.47611(6) 0.0284(5) Uani 1 1 d . . . . .
C122 C 0.21885(12) 0.4463(2) 0.47608(7) 0.0419(7) Uani 1 1 d . . . . .
H12A H 0.2358 0.3890 0.4651 0.063 Uiso 1 1 calc R U . . .
H12B H 0.2429 0.4576 0.5007 0.063 Uiso 1 1 calc R U . . .
H12C H 0.2170 0.5132 0.4625 0.063 Uiso 1 1 calc R U . . .
C123 C 0.13182(14) 0.5020(2) 0.49390(7) 0.0425(7) Uani 1 1 d . . . . .
H12D H 0.1287 0.5688 0.4801 0.064 Uiso 1 1 calc R U . . .
H12E H 0.1569 0.5141 0.5182 0.064 Uiso 1 1 calc R U . . .
H12F H 0.0933 0.4800 0.4948 0.064 Uiso 1 1 calc R U . . .
C124 C 0.16082(13) 0.3088(2) 0.49775(7) 0.0405(7) Uani 1 1 d . . . . .
H12G H 0.1218 0.2883 0.4982 0.061 Uiso 1 1 calc R U . . .
H12H H 0.1854 0.3204 0.5222 0.061 Uiso 1 1 calc R U . . .
H12I H 0.1773 0.2511 0.4866 0.061 Uiso 1 1 calc R U . . .
C125 C 0.2702(5) 0.8421(9) 0.2403(3) 0.0987(16) Uiso 0.297(3) 1 d G . P B 1
H125 H 0.2516 0.8788 0.2188 0.118 Uiso 0.297(3) 1 calc R U P B 1
C126 C 0.3287(5) 0.8162(9) 0.2484(3) 0.0987(16) Uiso 0.297(3) 1 d G . P B 1
H126 H 0.3500 0.8352 0.2323 0.118 Uiso 0.297(3) 1 calc R U P B 1
C127 C 0.3560(4) 0.7625(10) 0.2800(3) 0.0987(16) Uiso 0.297(3) 1 d G . P B 1
H127 H 0.3959 0.7448 0.2855 0.118 Uiso 0.297(3) 1 calc R U P B 1
C128 C 0.3248(5) 0.7347(10) 0.3035(3) 0.0987(16) Uiso 0.297(3) 1 d G . P B 1
H128 H 0.3435 0.6980 0.3250 0.118 Uiso 0.297(3) 1 calc R U P B 1
C129 C 0.2664(5) 0.7606(10) 0.2954(3) 0.0987(16) Uiso 0.297(3) 1 d G . P B 1
H129 H 0.2451 0.7416 0.3115 0.118 Uiso 0.297(3) 1 calc R U P B 1
C130 C 0.2391(4) 0.8143(10) 0.2639(3) 0.0987(16) Uiso 0.297(3) 1 d G . P B 1
H130 H 0.1992 0.8321 0.2583 0.118 Uiso 0.297(3) 1 calc R U P B 1
C143 C 0.2789(5) 0.8646(9) 0.2451(3) 0.0987(16) Uiso 0.328(3) 1 d G . P C 2
H143 H 0.2498 0.9034 0.2279 0.118 Uiso 0.328(3) 1 calc R U P C 2
C144 C 0.3370(6) 0.8805(9) 0.2476(3) 0.0987(16) Uiso 0.328(3) 1 d G . P C 2
H144 H 0.3476 0.9302 0.2321 0.118 Uiso 0.328(3) 1 calc R U P C 2
C145 C 0.3795(4) 0.8237(10) 0.2727(3) 0.0987(16) Uiso 0.328(3) 1 d G . P C 2
H145 H 0.4192 0.8346 0.2744 0.118 Uiso 0.328(3) 1 calc R U P C 2
C146 C 0.3640(5) 0.7511(9) 0.2954(3) 0.0987(16) Uiso 0.328(3) 1 d G . P C 2
H146 H 0.3931 0.7123 0.3126 0.118 Uiso 0.328(3) 1 calc R U P C 2
C147 C 0.3059(5) 0.7352(9) 0.2929(3) 0.0987(16) Uiso 0.328(3) 1 d G . P C 2
H147 H 0.2953 0.6855 0.3084 0.118 Uiso 0.328(3) 1 calc R U P C 2
C148 C 0.2634(4) 0.7919(10) 0.2678(3) 0.0987(16) Uiso 0.328(3) 1 d G . P C 2
H148 H 0.2237 0.7811 0.2661 0.118 Uiso 0.328(3) 1 calc R U P C 2
C131 C 0.2772(5) 0.8454(10) 0.2547(4) 0.102(3) Uiso 0.284(3) 1 d G . P D 3
H131 H 0.2414 0.8826 0.2463 0.122 Uiso 0.284(3) 1 calc R U P D 3
C132 C 0.3286(6) 0.8972(8) 0.2554(4) 0.102(3) Uiso 0.284(3) 1 d G . P D 3
H132 H 0.3280 0.9698 0.2475 0.122 Uiso 0.284(3) 1 calc R U P D 3
C133 C 0.3811(5) 0.8428(10) 0.2676(4) 0.102(3) Uiso 0.284(3) 1 d G . P D 3
H133 H 0.4162 0.8782 0.2681 0.122 Uiso 0.284(3) 1 calc R U P D 3
C134 C 0.3821(5) 0.7366(10) 0.2790(4) 0.102(3) Uiso 0.284(3) 1 d G . P D 3
H134 H 0.4179 0.6994 0.2874 0.122 Uiso 0.284(3) 1 calc R U P D 3
C135 C 0.3307(6) 0.6848(8) 0.2783(3) 0.102(3) Uiso 0.284(3) 1 d G . P D 3
H135 H 0.3313 0.6122 0.2862 0.122 Uiso 0.284(3) 1 calc R U P D 3
C136 C 0.2782(5) 0.7392(10) 0.2661(3) 0.102(3) Uiso 0.284(3) 1 d G . P D 3
H136 H 0.2431 0.7038 0.2656 0.122 Uiso 0.284(3) 1 calc R U P D 3
C137 C 0.3842(16) 0.738(3) 0.2676(10) 0.102(3) Uiso 0.091(3) 1 d G . P E 4
H137 H 0.4088 0.7237 0.2531 0.122 Uiso 0.091(3) 1 calc R U P E 4
C138 C 0.3551(18) 0.836(3) 0.2645(10) 0.102(3) Uiso 0.091(3) 1 d G . P E 4
H138 H 0.3599 0.8886 0.2479 0.122 Uiso 0.091(3) 1 calc R U P E 4
C139 C 0.3191(16) 0.858(2) 0.2857(10) 0.102(3) Uiso 0.091(3) 1 d G . P E 4
H139 H 0.2993 0.9244 0.2835 0.122 Uiso 0.091(3) 1 calc R U P E 4
C140 C 0.3121(16) 0.781(3) 0.3100(10) 0.102(3) Uiso 0.091(3) 1 d G . P E 4
H140 H 0.2875 0.7954 0.3245 0.122 Uiso 0.091(3) 1 calc R U P E 4
C141 C 0.3411(17) 0.683(3) 0.3131(9) 0.102(3) Uiso 0.091(3) 1 d G . P E 4
H141 H 0.3364 0.6305 0.3297 0.122 Uiso 0.091(3) 1 calc R U P E 4
C142 C 0.3772(16) 0.662(2) 0.2919(10) 0.102(3) Uiso 0.091(3) 1 d G . P E 4
H142 H 0.3970 0.5947 0.2940 0.122 Uiso 0.091(3) 1 calc R U P E 4
C149 C 0.020(2) 0.978(3) 0.4688(11) 0.045(4) Uiso 0.084(3) 1 d G . P F 1
H149 H 0.0335 0.9687 0.4485 0.054 Uiso 0.084(3) 1 calc R U P F 1
C150 C 0.0591(19) 0.992(3) 0.5024(11) 0.045(4) Uiso 0.084(3) 1 d G . P F 1
H150 H 0.0995 0.9918 0.5051 0.054 Uiso 0.084(3) 1 calc R U P F 1
C151 C 0.039(2) 1.006(3) 0.5321(10) 0.045(4) Uiso 0.084(3) 1 d G . P F 1
H151 H 0.0659 1.0156 0.5550 0.054 Uiso 0.084(3) 1 calc R U P F 1
C152 C -0.020(2) 1.007(3) 0.5281(11) 0.045(4) Uiso 0.084(3) 1 d G . P F 1
H152 H -0.0337 1.0163 0.5483 0.054 Uiso 0.084(3) 1 calc R U P F 1
C153 C -0.0593(19) 0.993(3) 0.4945(11) 0.045(4) Uiso 0.084(3) 1 d G . P F 1
H153 H -0.0997 0.9933 0.4918 0.054 Uiso 0.084(3) 1 calc R U P F 1
C154 C -0.039(2) 0.979(3) 0.4648(10) 0.045(4) Uiso 0.084(3) 1 d G . P F 1
H154 H -0.0661 0.9695 0.4419 0.054 Uiso 0.084(3) 1 calc R U P F 1


#==============================================================================

# 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 N1 1.8950(18) . ?
As1 C58 1.996(2) . ?
As1 C49 2.007(2) . ?
P1 N1 1.7378(18) . ?
P1 N2 1.756(2) . ?
P1 P2 2.2822(8) . ?
P2 C58 1.673(2) . ?
N1 C1 1.442(3) . ?
N2 C49 1.392(3) . ?
N2 C25 1.452(3) . ?
N3 C49 1.270(3) . ?
N3 C50 1.415(3) . ?
C1 C6 1.407(3) . ?
C1 C2 1.423(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.499(3) . ?
C3 C4 1.361(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.504(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.404(3) . ?
C8 C9 1.386(4) . ?
C8 C13 1.503(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 C14 1.511(4) . ?
C11 C12 1.400(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.502(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.405(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.514(3) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C19 C23 1.518(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.513(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.410(3) . ?
C25 C26 1.411(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.496(3) . ?
C27 C28 1.371(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(3) . ?
C29 H29 0.9500 . ?
C30 C40 1.501(3) . ?
C31 C36 1.399(4) . ?
C31 C32 1.405(3) . ?
C32 C33 1.394(4) . ?
C32 C37 1.495(4) . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(4) . ?
C34 C38 1.510(4) . ?
C35 C36 1.397(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.513(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.395(4) . ?
C40 C41 1.408(4) . ?
C41 C42 1.399(4) . ?
C41 C46 1.496(4) . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(4) . ?
C43 C47 1.516(4) . ?
C44 C45 1.399(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.510(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C55 1.410(3) . ?
C50 C51 1.414(4) . ?
C51 C52 1.381(4) . ?
C51 C56 1.505(4) . ?
C52 C53 1.380(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(4) . ?
C54 H54 0.9500 . ?
C55 C57 1.508(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.533(3) . ?
C59 C62 1.530(4) . ?
C59 C61 1.533(4) . ?
C59 C60 1.535(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
As2 N4 1.8931(18) . ?
As2 C120 1.996(2) . ?
As2 C111 2.014(2) . ?
P3 N4 1.7267(18) . ?
P3 N5 1.751(2) . ?
P3 P4 2.2722(8) . ?
P4 C120 1.670(2) . ?
N4 C63 1.437(3) . ?
N5 C111 1.396(3) . ?
N5 C87 1.455(3) . ?
N6 C111 1.269(3) . ?
N6 C112 1.413(3) . ?
C63 C64 1.411(3) . ?
C63 C68 1.420(3) . ?
C64 C65 1.398(3) . ?
C64 C69 1.501(3) . ?
C65 C66 1.376(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.362(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.401(3) . ?
C67 H67 0.9500 . ?
C68 C78B 1.490(4) . ?
C68 C78A 1.517(5) . ?
C69 C70 1.400(3) . ?
C69 C74 1.406(3) . ?
C70 C71 1.388(4) . ?
C70 C75 1.513(4) . ?
C71 C72 1.376(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.392(4) . ?
C72 C76 1.516(4) . ?
C73 C74 1.389(4) . ?
C73 H73 0.9500 . ?
C74 C77 1.507(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78A C79A 1.3900 . ?
C78A C83A 1.3900 . ?
C79A C80A 1.3900 . ?
C79A C84A 1.512(6) . ?
C80A C81A 1.3900 . ?
C80A H80A 0.9500 . ?
C81A C82A 1.3900 . ?
C81A C85A 1.538(6) . ?
C82A C83A 1.3900 . ?
C82A H82A 0.9500 . ?
C83A C86A 1.514(6) . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C78B C79B 1.3900 . ?
C78B C83B 1.3900 . ?
C79B C80B 1.3900 . ?
C79B C84B 1.519(5) . ?
C80B C81B 1.3900 . ?
C80B H80B 0.9500 . ?
C81B C82B 1.3900 . ?
C81B C85B 1.534(5) . ?
C82B C83B 1.3900 . ?
C82B H82B 0.9500 . ?
C83B C86B 1.512(5) . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87 C92 1.405(3) . ?
C87 C88 1.406(3) . ?
C88 C89 1.393(3) . ?
C88 C93 1.501(3) . ?
C89 C90 1.385(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.373(4) . ?
C90 H90 0.9500 . ?
C91 C92 1.398(3) . ?
C91 H91 0.9500 . ?
C92 C102 1.498(3) . ?
C93 C98 1.400(4) . ?
C93 C94 1.407(4) . ?
C94 C95 1.396(4) . ?
C94 C99 1.505(4) . ?
C95 C96 1.379(4) . ?
C95 H95 0.9500 . ?
C96 C97 1.382(4) . ?
C96 C100 1.513(4) . ?
C97 C98 1.399(4) . ?
C97 H97 0.9500 . ?
C98 C101 1.508(4) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C107 1.399(4) . ?
C102 C103 1.406(3) . ?
C103 C104 1.394(4) . ?
C103 C108 1.487(4) . ?
C104 C105 1.379(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(4) . ?
C105 C109 1.507(4) . ?
C106 C107 1.396(4) . ?
C106 H106 0.9500 . ?
C107 C110 1.509(4) . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C112 C117 1.408(3) . ?
C112 C113 1.409(3) . ?
C113 C114 1.396(4) . ?
C113 C118 1.502(3) . ?
C114 C115 1.379(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.371(4) . ?
C115 H115 0.9500 . ?
C116 C117 1.391(4) . ?
C116 H116 0.9500 . ?
C117 C119 1.504(4) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C120 C121 1.531(3) . ?
C121 C123 1.528(4) . ?
C121 C122 1.532(4) . ?
C121 C124 1.539(3) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 C126 1.3900 . ?
C125 C130 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 C128 1.3900 . ?
C127 H127 0.9500 . ?
C128 C129 1.3900 . ?
C128 H128 0.9500 . ?
C129 C130 1.3900 . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C143 C144 1.3900 . ?
C143 C148 1.3900 . ?
C143 H143 0.9500 . ?
C144 C145 1.3900 . ?
C144 H144 0.9500 . ?
C145 C146 1.3900 . ?
C145 H145 0.9500 . ?
C146 C147 1.3900 . ?
C146 H146 0.9500 . ?
C147 C148 1.3900 . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 H131 0.9500 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 C138 1.3900 . ?
C137 C142 1.3900 . ?
C137 H137 0.9500 . ?
C138 C139 1.3900 . ?
C138 H138 0.9500 . ?
C139 C140 1.3900 . ?
C139 H139 0.9500 . ?
C140 C141 1.3900 . ?
C140 H140 0.9500 . ?
C141 C142 1.3900 . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C149 C150 1.3900 . ?
C149 C154 1.3900 . ?
C149 H149 0.9500 . ?
C150 C151 1.3900 . ?
C150 H150 0.9500 . ?
C151 C152 1.3900 . ?
C151 H151 0.9500 . ?
C152 C153 1.3900 . ?
C152 H152 0.9500 . ?
C153 C154 1.3900 . ?
C153 H153 0.9500 . ?
C154 H154 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
N1 As1 C58 93.47(9) . . ?
N1 As1 C49 88.96(8) . . ?
C58 As1 C49 91.30(9) . . ?
N1 P1 N2 93.94(9) . . ?
N1 P1 P2 96.59(6) . . ?
N2 P1 P2 99.25(6) . . ?
C58 P2 P1 96.42(8) . . ?
C1 N1 P1 124.00(15) . . ?
C1 N1 As1 115.05(13) . . ?
P1 N1 As1 106.81(9) . . ?
C49 N2 C25 122.05(18) . . ?
C49 N2 P1 117.97(14) . . ?
C25 N2 P1 119.58(15) . . ?
C49 N3 C50 121.03(19) . . ?
C6 C1 C2 117.8(2) . . ?
C6 C1 N1 124.14(19) . . ?
C2 C1 N1 118.0(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 114.8(2) . . ?
C1 C2 C7 125.2(2) . . ?
C4 C3 C2 122.4(2) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C16 113.3(2) . . ?
C1 C6 C16 127.0(2) . . ?
C8 C7 C12 119.7(2) . . ?
C8 C7 C2 118.5(2) . . ?
C12 C7 C2 120.7(2) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 C13 119.5(2) . . ?
C7 C8 C13 120.9(2) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 C14 120.5(3) . . ?
C11 C10 C14 121.3(3) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.5(2) . . ?
C11 C12 C15 119.6(2) . . ?
C7 C12 C15 121.9(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.7(2) . . ?
C21 C16 C6 119.6(2) . . ?
C17 C16 C6 119.7(2) . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 C22 119.5(2) . . ?
C16 C17 C22 121.9(2) . . ?
C19 C18 C17 122.6(2) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C23 121.3(3) . . ?
C18 C19 C23 120.7(3) . . ?
C19 C20 C21 122.2(2) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 119.0(2) . . ?
C20 C21 C24 119.9(2) . . ?
C16 C21 C24 121.1(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.9(2) . . ?
C30 C25 N2 120.1(2) . . ?
C26 C25 N2 119.9(2) . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 C31 115.5(2) . . ?
C25 C26 C31 125.90(19) . . ?
C28 C27 C26 122.0(2) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 119.1(2) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 118.8(2) . . ?
C29 C30 C40 114.7(2) . . ?
C25 C30 C40 126.4(2) . . ?
C36 C31 C32 119.5(2) . . ?
C36 C31 C26 119.7(2) . . ?
C32 C31 C26 120.1(2) . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 C37 119.3(2) . . ?
C31 C32 C37 121.6(2) . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.1(3) . . ?
C33 C34 C38 120.6(3) . . ?
C35 C34 C38 121.4(3) . . ?
C34 C35 C36 122.2(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 C39 119.3(3) . . ?
C31 C36 C39 121.8(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 120.2(2) . . ?
C45 C40 C30 120.8(2) . . ?
C41 C40 C30 118.4(2) . . ?
C42 C41 C40 118.3(3) . . ?
C42 C41 C46 120.6(3) . . ?
C40 C41 C46 121.0(2) . . ?
C43 C42 C41 122.6(3) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 118.1(3) . . ?
C42 C43 C47 121.5(3) . . ?
C44 C43 C47 120.4(3) . . ?
C43 C44 C45 121.6(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C40 C45 C44 119.3(3) . . ?
C40 C45 C48 121.9(2) . . ?
C44 C45 C48 118.8(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 N2 122.54(19) . . ?
N3 C49 As1 128.05(17) . . ?
N2 C49 As1 109.38(15) . . ?
C55 C50 C51 119.6(2) . . ?
C55 C50 N3 122.8(2) . . ?
C51 C50 N3 117.5(2) . . ?
C52 C51 C50 119.1(3) . . ?
C52 C51 C56 120.2(3) . . ?
C50 C51 C56 120.7(2) . . ?
C53 C52 C51 121.4(3) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C52 119.1(3) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 122.3(3) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
C54 C55 C50 118.1(2) . . ?
C54 C55 C57 119.2(2) . . ?
C50 C55 C57 122.6(2) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 P2 125.86(18) . . ?
C59 C58 As1 115.90(17) . . ?
P2 C58 As1 118.22(12) . . ?
C62 C59 C58 109.9(2) . . ?
C62 C59 C61 109.5(2) . . ?
C58 C59 C61 110.6(2) . . ?
C62 C59 C60 109.0(2) . . ?
C58 C59 C60 109.0(2) . . ?
C61 C59 C60 108.9(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N4 As2 C120 93.69(9) . . ?
N4 As2 C111 88.30(8) . . ?
C120 As2 C111 90.74(9) . . ?
N4 P3 N5 94.32(9) . . ?
N4 P3 P4 97.29(7) . . ?
N5 P3 P4 98.29(6) . . ?
C120 P4 P3 95.98(8) . . ?
C63 N4 P3 122.41(16) . . ?
C63 N4 As2 123.16(14) . . ?
P3 N4 As2 107.17(9) . . ?
C111 N5 C87 120.50(19) . . ?
C111 N5 P3 118.40(14) . . ?
C87 N5 P3 120.67(15) . . ?
C111 N6 C112 122.74(19) . . ?
C64 C63 C68 117.9(2) . . ?
C64 C63 N4 122.2(2) . . ?
C68 C63 N4 119.9(2) . . ?
C65 C64 C63 120.1(2) . . ?
C65 C64 C69 113.1(2) . . ?
C63 C64 C69 126.7(2) . . ?
C66 C65 C64 121.5(3) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C67 C66 C65 119.0(3) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C66 C67 C68 122.2(2) . . ?
C66 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C67 C68 C63 119.3(2) . . ?
C67 C68 C78B 112.1(4) . . ?
C63 C68 C78B 128.6(4) . . ?
C67 C68 C78A 112.9(4) . . ?
C63 C68 C78A 127.6(4) . . ?
C70 C69 C74 119.2(2) . . ?
C70 C69 C64 118.6(2) . . ?
C74 C69 C64 121.2(2) . . ?
C71 C70 C69 119.7(2) . . ?
C71 C70 C75 119.2(2) . . ?
C69 C70 C75 121.0(2) . . ?
C72 C71 C70 121.8(2) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C71 C72 C73 118.2(2) . . ?
C71 C72 C76 120.5(3) . . ?
C73 C72 C76 121.3(3) . . ?
C74 C73 C72 121.8(2) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C73 C74 C69 119.2(2) . . ?
C73 C74 C77 119.7(2) . . ?
C69 C74 C77 121.0(2) . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79A C78A C83A 120.0 . . ?
C79A C78A C68 116.9(6) . . ?
C83A C78A C68 122.3(6) . . ?
C78A C79A C80A 120.0 . . ?
C78A C79A C84A 120.6(6) . . ?
C80A C79A C84A 119.2(6) . . ?
C79A C80A C81A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C82A C81A C80A 120.0 . . ?
C82A C81A C85A 116.5(5) . . ?
C80A C81A C85A 123.5(5) . . ?
C81A C82A C83A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C82A C83A C78A 120.0 . . ?
C82A C83A C86A 119.4(6) . . ?
C78A C83A C86A 120.4(6) . . ?
C79A C84A H84A 109.5 . . ?
C79A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C79A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C81A C85A H85A 109.5 . . ?
C81A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
C81A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C83A C86A H86A 109.5 . . ?
C83A C86A H86B 109.5 . . ?
H86A C86A H86B 109.5 . . ?
C83A C86A H86C 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C79B C78B C83B 120.0 . . ?
C79B C78B C68 119.2(5) . . ?
C83B C78B C68 120.4(4) . . ?
C80B C79B C78B 120.0 . . ?
C80B C79B C84B 119.4(4) . . ?
C78B C79B C84B 120.4(4) . . ?
C81B C80B C79B 120.0 . . ?
C81B C80B H80B 120.0 . . ?
C79B C80B H80B 120.0 . . ?
C80B C81B C82B 120.0 . . ?
C80B C81B C85B 119.0(4) . . ?
C82B C81B C85B 120.9(4) . . ?
C81B C82B C83B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C82B C83B C78B 120.0 . . ?
C82B C83B C86B 117.2(4) . . ?
C78B C83B C86B 122.2(5) . . ?
C79B C84B H84D 109.5 . . ?
C79B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C79B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C81B C85B H85D 109.5 . . ?
C81B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
C81B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
C83B C86B H86D 109.5 . . ?
C83B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
C83B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
C92 C87 C88 120.0(2) . . ?
C92 C87 N5 120.4(2) . . ?
C88 C87 N5 119.6(2) . . ?
C89 C88 C87 119.1(2) . . ?
C89 C88 C93 116.3(2) . . ?
C87 C88 C93 124.6(2) . . ?
C90 C89 C88 121.3(3) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C91 C90 C89 119.3(2) . . ?
C91 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
C90 C91 C92 121.7(3) . . ?
C90 C91 H91 119.1 . . ?
C92 C91 H91 119.1 . . ?
C91 C92 C87 118.7(2) . . ?
C91 C92 C102 115.8(2) . . ?
C87 C92 C102 125.6(2) . . ?
C98 C93 C94 119.7(2) . . ?
C98 C93 C88 119.7(2) . . ?
C94 C93 C88 120.2(2) . . ?
C95 C94 C93 119.3(3) . . ?
C95 C94 C99 118.4(3) . . ?
C93 C94 C99 122.2(2) . . ?
C96 C95 C94 121.5(3) . . ?
C96 C95 H95 119.2 . . ?
C94 C95 H95 119.2 . . ?
C95 C96 C97 118.5(3) . . ?
C95 C96 C100 120.9(3) . . ?
C97 C96 C100 120.6(3) . . ?
C96 C97 C98 122.1(3) . . ?
C96 C97 H97 118.9 . . ?
C98 C97 H97 118.9 . . ?
C97 C98 C93 118.8(3) . . ?
C97 C98 C101 120.0(3) . . ?
C93 C98 C101 121.1(2) . . ?
C94 C99 H99A 109.5 . . ?
C94 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C94 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C100 H10A 109.5 . . ?
C96 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C96 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C107 C102 C103 119.8(2) . . ?
C107 C102 C92 120.0(2) . . ?
C103 C102 C92 119.8(2) . . ?
C104 C103 C102 119.1(3) . . ?
C104 C103 C108 120.4(2) . . ?
C102 C103 C108 120.5(2) . . ?
C105 C104 C103 122.0(3) . . ?
C105 C104 H104 119.0 . . ?
C103 C104 H104 119.0 . . ?
C104 C105 C106 118.0(3) . . ?
C104 C105 C109 121.0(3) . . ?
C106 C105 C109 121.0(3) . . ?
C105 C106 C107 122.2(3) . . ?
C105 C106 H106 118.9 . . ?
C107 C106 H106 118.9 . . ?
C106 C107 C102 118.8(2) . . ?
C106 C107 C110 119.7(2) . . ?
C102 C107 C110 121.5(2) . . ?
C103 C108 H10G 109.5 . . ?
C103 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C105 C109 H10J 109.5 . . ?
C105 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C105 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N6 C111 N5 121.72(19) . . ?
N6 C111 As2 129.14(16) . . ?
N5 C111 As2 109.06(15) . . ?
C117 C112 C113 119.9(2) . . ?
C117 C112 N6 116.8(2) . . ?
C113 C112 N6 122.9(2) . . ?
C114 C113 C112 118.3(2) . . ?
C114 C113 C118 118.5(2) . . ?
C112 C113 C118 123.2(2) . . ?
C115 C114 C113 121.4(2) . . ?
C115 C114 H114 119.3 . . ?
C113 C114 H114 119.3 . . ?
C116 C115 C114 119.8(3) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C115 C116 C117 121.3(3) . . ?
C115 C116 H116 119.4 . . ?
C117 C116 H116 119.4 . . ?
C116 C117 C112 118.8(2) . . ?
C116 C117 C119 119.6(2) . . ?
C112 C117 C119 121.7(2) . . ?
C113 C118 H11D 109.5 . . ?
C113 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C113 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C117 C119 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C121 C120 P4 124.26(17) . . ?
C121 C120 As2 117.02(16) . . ?
P4 C120 As2 118.71(12) . . ?
C123 C121 C120 111.0(2) . . ?
C123 C121 C122 109.3(2) . . ?
C120 C121 C122 108.90(19) . . ?
C123 C121 C124 108.5(2) . . ?
C120 C121 C124 109.83(19) . . ?
C122 C121 C124 109.3(2) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C126 C125 C130 120.0 . . ?
C126 C125 H125 120.0 . . ?
C130 C125 H125 120.0 . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 C129 120.0 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 H128 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C130 C125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C125 C130 H130 120.0 . . ?
C144 C143 C148 120.0 . . ?
C144 C143 H143 120.0 . . ?
C148 C143 H143 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C147 C146 C145 120.0 . . ?
C147 C146 H146 120.0 . . ?
C145 C146 H146 120.0 . . ?
C146 C147 C148 120.0 . . ?
C146 C147 H147 120.0 . . ?
C148 C147 H147 120.0 . . ?
C147 C148 C143 120.0 . . ?
C147 C148 H148 120.0 . . ?
C143 C148 H148 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H131 120.0 . . ?
C136 C131 H131 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C138 C137 C142 120.0 . . ?
C138 C137 H137 120.0 . . ?
C142 C137 H137 120.0 . . ?
C137 C138 C139 120.0 . . ?
C137 C138 H138 120.0 . . ?
C139 C138 H138 120.0 . . ?
C140 C139 C138 120.0 . . ?
C140 C139 H139 120.0 . . ?
C138 C139 H139 120.0 . . ?
C141 C140 C139 120.0 . . ?
C141 C140 H140 120.0 . . ?
C139 C140 H140 120.0 . . ?
C140 C141 C142 120.0 . . ?
C140 C141 H141 120.0 . . ?
C142 C141 H141 120.0 . . ?
C141 C142 C137 120.0 . . ?
C141 C142 H142 120.0 . . ?
C137 C142 H142 120.0 . . ?
C150 C149 C154 120.0 . . ?
C150 C149 H149 120.0 . . ?
C154 C149 H149 120.0 . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H150 120.0 . . ?
C151 C150 H150 120.0 . . ?
C152 C151 C150 120.0 . . ?
C152 C151 H151 120.0 . . ?
C150 C151 H151 120.0 . . ?
C151 C152 C153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 H152 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C152 C153 H153 120.0 . . ?
C153 C154 C149 120.0 . . ?
C153 C154 H154 120.0 . . ?
C149 C154 H154 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C1 -175.45(17) . . . . ?
P2 P1 N1 C1 84.76(16) . . . . ?
N2 P1 N1 As1 47.06(10) . . . . ?
P2 P1 N1 As1 -52.74(8) . . . . ?
C58 As1 N1 C1 -91.32(16) . . . . ?
C49 As1 N1 C1 177.45(16) . . . . ?
C58 As1 N1 P1 50.49(10) . . . . ?
C49 As1 N1 P1 -40.74(10) . . . . ?
N1 P1 N2 C49 -36.54(16) . . . . ?
P2 P1 N2 C49 60.81(15) . . . . ?
N1 P1 N2 C25 150.58(16) . . . . ?
P2 P1 N2 C25 -112.08(15) . . . . ?
P1 N1 C1 C6 -10.4(3) . . . . ?
As1 N1 C1 C6 124.0(2) . . . . ?
P1 N1 C1 C2 168.95(16) . . . . ?
As1 N1 C1 C2 -56.6(2) . . . . ?
C6 C1 C2 C3 -5.0(3) . . . . ?
N1 C1 C2 C3 175.6(2) . . . . ?
C6 C1 C2 C7 166.7(2) . . . . ?
N1 C1 C2 C7 -12.7(3) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C7 C2 C3 C4 -170.4(3) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C3 C4 C5 C6 -3.1(5) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C16 177.3(3) . . . . ?
C2 C1 C6 C5 4.0(3) . . . . ?
N1 C1 C6 C5 -176.7(2) . . . . ?
C2 C1 C6 C16 -172.9(2) . . . . ?
N1 C1 C6 C16 6.4(4) . . . . ?
C3 C2 C7 C8 98.7(3) . . . . ?
C1 C2 C7 C8 -73.4(3) . . . . ?
C3 C2 C7 C12 -69.0(3) . . . . ?
C1 C2 C7 C12 119.0(3) . . . . ?
C12 C7 C8 C9 -4.8(4) . . . . ?
C2 C7 C8 C9 -172.6(2) . . . . ?
C12 C7 C8 C13 171.9(2) . . . . ?
C2 C7 C8 C13 4.2(3) . . . . ?
C7 C8 C9 C10 2.7(4) . . . . ?
C13 C8 C9 C10 -174.1(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C8 C9 C10 C14 -178.8(3) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C14 C10 C11 C12 178.0(3) . . . . ?
C10 C11 C12 C7 -1.2(4) . . . . ?
C10 C11 C12 C15 179.7(2) . . . . ?
C8 C7 C12 C11 4.1(3) . . . . ?
C2 C7 C12 C11 171.6(2) . . . . ?
C8 C7 C12 C15 -176.9(2) . . . . ?
C2 C7 C12 C15 -9.4(3) . . . . ?
C5 C6 C16 C21 -96.5(3) . . . . ?
C1 C6 C16 C21 80.5(3) . . . . ?
C5 C6 C16 C17 71.9(3) . . . . ?
C1 C6 C16 C17 -111.1(3) . . . . ?
C21 C16 C17 C18 -2.4(4) . . . . ?
C6 C16 C17 C18 -170.8(2) . . . . ?
C21 C16 C17 C22 173.8(2) . . . . ?
C6 C16 C17 C22 5.5(4) . . . . ?
C16 C17 C18 C19 2.2(4) . . . . ?
C22 C17 C18 C19 -174.1(3) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C17 C18 C19 C23 175.3(3) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C23 C19 C20 C21 -176.0(3) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C19 C20 C21 C24 176.6(3) . . . . ?
C17 C16 C21 C20 1.7(4) . . . . ?
C6 C16 C21 C20 170.1(2) . . . . ?
C17 C16 C21 C24 -175.6(2) . . . . ?
C6 C16 C21 C24 -7.2(4) . . . . ?
C49 N2 C25 C30 61.1(3) . . . . ?
P1 N2 C25 C30 -126.3(2) . . . . ?
C49 N2 C25 C26 -120.9(2) . . . . ?
P1 N2 C25 C26 51.7(3) . . . . ?
C30 C25 C26 C27 0.6(4) . . . . ?
N2 C25 C26 C27 -177.3(2) . . . . ?
C30 C25 C26 C31 -178.9(2) . . . . ?
N2 C25 C26 C31 3.2(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C31 C26 C27 C28 179.3(3) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C29 C30 1.7(5) . . . . ?
C28 C29 C30 C25 -1.3(4) . . . . ?
C28 C29 C30 C40 175.6(3) . . . . ?
C26 C25 C30 C29 0.2(4) . . . . ?
N2 C25 C30 C29 178.1(2) . . . . ?
C26 C25 C30 C40 -176.3(3) . . . . ?
N2 C25 C30 C40 1.6(4) . . . . ?
C27 C26 C31 C36 70.2(3) . . . . ?
C25 C26 C31 C36 -110.2(3) . . . . ?
C27 C26 C31 C32 -100.4(3) . . . . ?
C25 C26 C31 C32 79.1(3) . . . . ?
C36 C31 C32 C33 1.6(3) . . . . ?
C26 C31 C32 C33 172.3(2) . . . . ?
C36 C31 C32 C37 -178.5(2) . . . . ?
C26 C31 C32 C37 -7.9(3) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C37 C32 C33 C34 180.0(3) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C32 C33 C34 C38 178.2(3) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C38 C34 C35 C36 -178.8(3) . . . . ?
C34 C35 C36 C31 1.4(4) . . . . ?
C34 C35 C36 C39 -177.4(3) . . . . ?
C32 C31 C36 C35 -2.2(3) . . . . ?
C26 C31 C36 C35 -172.9(2) . . . . ?
C32 C31 C36 C39 176.5(2) . . . . ?
C26 C31 C36 C39 5.9(3) . . . . ?
C29 C30 C40 C45 67.9(3) . . . . ?
C25 C30 C40 C45 -115.5(3) . . . . ?
C29 C30 C40 C41 -102.3(3) . . . . ?
C25 C30 C40 C41 74.3(3) . . . . ?
C45 C40 C41 C42 1.3(3) . . . . ?
C30 C40 C41 C42 171.7(2) . . . . ?
C45 C40 C41 C46 -174.1(2) . . . . ?
C30 C40 C41 C46 -3.8(3) . . . . ?
C40 C41 C42 C43 -0.8(4) . . . . ?
C46 C41 C42 C43 174.7(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C41 C42 C43 C47 -179.8(2) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?
C47 C43 C44 C45 -179.7(3) . . . . ?
C41 C40 C45 C44 -0.9(4) . . . . ?
C30 C40 C45 C44 -171.0(2) . . . . ?
C41 C40 C45 C48 177.9(2) . . . . ?
C30 C40 C45 C48 7.8(4) . . . . ?
C43 C44 C45 C40 -0.1(4) . . . . ?
C43 C44 C45 C48 -178.9(3) . . . . ?
C50 N3 C49 N2 -175.9(2) . . . . ?
C50 N3 C49 As1 6.3(3) . . . . ?
C25 N2 C49 N3 4.9(3) . . . . ?
P1 N2 C49 N3 -167.77(17) . . . . ?
C25 N2 C49 As1 -176.92(15) . . . . ?
P1 N2 C49 As1 10.39(19) . . . . ?
C49 N3 C50 C55 57.4(3) . . . . ?
C49 N3 C50 C51 -126.9(2) . . . . ?
C55 C50 C51 C52 -6.2(4) . . . . ?
N3 C50 C51 C52 178.0(2) . . . . ?
C55 C50 C51 C56 173.3(2) . . . . ?
N3 C50 C51 C56 -2.6(4) . . . . ?
C50 C51 C52 C53 1.4(4) . . . . ?
C56 C51 C52 C53 -178.1(3) . . . . ?
C51 C52 C53 C54 2.6(5) . . . . ?
C52 C53 C54 C55 -1.9(5) . . . . ?
C53 C54 C55 C50 -2.8(4) . . . . ?
C53 C54 C55 C57 175.2(3) . . . . ?
C51 C50 C55 C54 6.8(3) . . . . ?
N3 C50 C55 C54 -177.6(2) . . . . ?
C51 C50 C55 C57 -171.2(2) . . . . ?
N3 C50 C55 C57 4.5(4) . . . . ?
P1 P2 C58 C59 179.30(19) . . . . ?
P1 P2 C58 As1 -2.50(13) . . . . ?
P2 C58 C59 C62 -127.1(2) . . . . ?
As1 C58 C59 C62 54.7(2) . . . . ?
P2 C58 C59 C61 -6.0(3) . . . . ?
As1 C58 C59 C61 175.71(18) . . . . ?
P2 C58 C59 C60 113.6(2) . . . . ?
As1 C58 C59 C60 -64.6(3) . . . . ?
N5 P3 N4 C63 -162.23(17) . . . . ?
P4 P3 N4 C63 98.82(17) . . . . ?
N5 P3 N4 As2 46.80(11) . . . . ?
P4 P3 N4 As2 -52.15(9) . . . . ?
C120 As2 N4 C63 -102.21(19) . . . . ?
C111 As2 N4 C63 167.16(19) . . . . ?
C120 As2 N4 P3 48.50(11) . . . . ?
C111 As2 N4 P3 -42.13(11) . . . . ?
N4 P3 N5 C111 -33.27(16) . . . . ?
P4 P3 N5 C111 64.76(15) . . . . ?
N4 P3 N5 C87 154.29(16) . . . . ?
P4 P3 N5 C87 -107.68(15) . . . . ?
P3 N4 C63 C64 -18.2(3) . . . . ?
As2 N4 C63 C64 128.2(2) . . . . ?
P3 N4 C63 C68 159.18(17) . . . . ?
As2 N4 C63 C68 -54.5(3) . . . . ?
C68 C63 C64 C65 -3.4(3) . . . . ?
N4 C63 C64 C65 174.0(2) . . . . ?
C68 C63 C64 C69 170.9(2) . . . . ?
N4 C63 C64 C69 -11.7(4) . . . . ?
C63 C64 C65 C66 2.5(4) . . . . ?
C69 C64 C65 C66 -172.5(3) . . . . ?
C64 C65 C66 C67 0.2(5) . . . . ?
C65 C66 C67 C68 -2.0(5) . . . . ?
C66 C67 C68 C63 1.0(4) . . . . ?
C66 C67 C68 C78B -179.9(4) . . . . ?
C66 C67 C68 C78A -173.5(5) . . . . ?
C64 C63 C68 C67 1.7(3) . . . . ?
N4 C63 C68 C67 -175.7(2) . . . . ?
C64 C63 C68 C78B -177.3(4) . . . . ?
N4 C63 C68 C78B 5.3(5) . . . . ?
C64 C63 C68 C78A 175.3(5) . . . . ?
N4 C63 C68 C78A -2.2(6) . . . . ?
C65 C64 C69 C70 86.9(3) . . . . ?
C63 C64 C69 C70 -87.8(3) . . . . ?
C65 C64 C69 C74 -81.3(3) . . . . ?
C63 C64 C69 C74 104.1(3) . . . . ?
C74 C69 C70 C71 -2.9(4) . . . . ?
C64 C69 C70 C71 -171.3(2) . . . . ?
C74 C69 C70 C75 173.9(2) . . . . ?
C64 C69 C70 C75 5.5(4) . . . . ?
C69 C70 C71 C72 2.0(4) . . . . ?
C75 C70 C71 C72 -174.9(3) . . . . ?
C70 C71 C72 C73 -0.4(4) . . . . ?
C70 C71 C72 C76 178.5(3) . . . . ?
C71 C72 C73 C74 -0.2(4) . . . . ?
C76 C72 C73 C74 -179.1(3) . . . . ?
C72 C73 C74 C69 -0.8(4) . . . . ?
C72 C73 C74 C77 176.7(3) . . . . ?
C70 C69 C74 C73 2.3(4) . . . . ?
C64 C69 C74 C73 170.4(2) . . . . ?
C70 C69 C74 C77 -175.2(2) . . . . ?
C64 C69 C74 C77 -7.1(4) . . . . ?
C67 C68 C78A C79A 82.8(5) . . . . ?
C63 C68 C78A C79A -91.1(5) . . . . ?
C78B C68 C78A C79A 166(7) . . . . ?
C67 C68 C78A C83A -86.9(5) . . . . ?
C63 C68 C78A C83A 99.2(5) . . . . ?
C78B C68 C78A C83A -3(6) . . . . ?
C83A C78A C79A C80A 0.0 . . . . ?
C68 C78A C79A C80A -169.9(7) . . . . ?
C83A C78A C79A C84A 175.0(14) . . . . ?
C68 C78A C79A C84A 5.1(13) . . . . ?
C78A C79A C80A C81A 0.0 . . . . ?
C84A C79A C80A C81A -175.1(14) . . . . ?
C79A C80A C81A C82A 0.0 . . . . ?
C79A C80A C81A C85A -178.8(11) . . . . ?
C80A C81A C82A C83A 0.0 . . . . ?
C85A C81A C82A C83A 178.9(10) . . . . ?
C81A C82A C83A C78A 0.0 . . . . ?
C81A C82A C83A C86A 175.0(13) . . . . ?
C79A C78A C83A C82A 0.0 . . . . ?
C68 C78A C83A C82A 169.4(7) . . . . ?
C79A C78A C83A C86A -175.0(13) . . . . ?
C68 C78A C83A C86A -5.6(13) . . . . ?
C67 C68 C78B C79B 84.1(4) . . . . ?
C63 C68 C78B C79B -96.9(4) . . . . ?
C78A C68 C78B C79B -15(6) . . . . ?
C67 C68 C78B C83B -88.1(4) . . . . ?
C63 C68 C78B C83B 91.0(4) . . . . ?
C78A C68 C78B C83B 173(7) . . . . ?
C83B C78B C79B C80B 0.0 . . . . ?
C68 C78B C79B C80B -172.2(5) . . . . ?
C83B C78B C79B C84B 174.8(10) . . . . ?
C68 C78B C79B C84B 2.6(10) . . . . ?
C78B C79B C80B C81B 0.0 . . . . ?
C84B C79B C80B C81B -174.8(10) . . . . ?
C79B C80B C81B C82B 0.0 . . . . ?
C79B C80B C81B C85B -175.5(7) . . . . ?
C80B C81B C82B C83B 0.0 . . . . ?
C85B C81B C82B C83B 175.4(7) . . . . ?
C81B C82B C83B C78B 0.0 . . . . ?
C81B C82B C83B C86B 172.0(9) . . . . ?
C79B C78B C83B C82B 0.0 . . . . ?
C68 C78B C83B C82B 172.1(5) . . . . ?
C79B C78B C83B C86B -171.6(10) . . . . ?
C68 C78B C83B C86B 0.5(10) . . . . ?
C111 N5 C87 C92 -115.8(3) . . . . ?
P3 N5 C87 C92 56.5(3) . . . . ?
C111 N5 C87 C88 65.3(3) . . . . ?
P3 N5 C87 C88 -122.5(2) . . . . ?
C92 C87 C88 C89 0.6(4) . . . . ?
N5 C87 C88 C89 179.6(2) . . . . ?
C92 C87 C88 C93 -176.2(2) . . . . ?
N5 C87 C88 C93 2.7(4) . . . . ?
C87 C88 C89 C90 -0.4(4) . . . . ?
C93 C88 C89 C90 176.7(3) . . . . ?
C88 C89 C90 C91 0.2(5) . . . . ?
C89 C90 C91 C92 -0.1(5) . . . . ?
C90 C91 C92 C87 0.3(4) . . . . ?
C90 C91 C92 C102 -179.9(3) . . . . ?
C88 C87 C92 C91 -0.6(4) . . . . ?
N5 C87 C92 C91 -179.5(2) . . . . ?
C88 C87 C92 C102 179.7(2) . . . . ?
N5 C87 C92 C102 0.8(4) . . . . ?
C89 C88 C93 C98 -102.6(3) . . . . ?
C87 C88 C93 C98 74.4(3) . . . . ?
C89 C88 C93 C94 70.1(3) . . . . ?
C87 C88 C93 C94 -113.0(3) . . . . ?
C98 C93 C94 C95 -2.6(3) . . . . ?
C88 C93 C94 C95 -175.2(2) . . . . ?
C98 C93 C94 C99 175.4(2) . . . . ?
C88 C93 C94 C99 2.7(3) . . . . ?
C93 C94 C95 C96 0.8(4) . . . . ?
C99 C94 C95 C96 -177.2(2) . . . . ?
C94 C95 C96 C97 1.2(4) . . . . ?
C94 C95 C96 C100 -178.6(2) . . . . ?
C95 C96 C97 C98 -1.6(4) . . . . ?
C100 C96 C97 C98 178.2(2) . . . . ?
C96 C97 C98 C93 -0.1(4) . . . . ?
C96 C97 C98 C101 176.7(2) . . . . ?
C94 C93 C98 C97 2.2(3) . . . . ?
C88 C93 C98 C97 174.9(2) . . . . ?
C94 C93 C98 C101 -174.6(2) . . . . ?
C88 C93 C98 C101 -1.8(3) . . . . ?
C91 C92 C102 C107 77.3(3) . . . . ?
C87 C92 C102 C107 -102.9(3) . . . . ?
C91 C92 C102 C103 -95.1(3) . . . . ?
C87 C92 C102 C103 84.7(3) . . . . ?
C107 C102 C103 C104 1.6(3) . . . . ?
C92 C102 C103 C104 174.0(2) . . . . ?
C107 C102 C103 C108 -178.6(2) . . . . ?
C92 C102 C103 C108 -6.2(3) . . . . ?
C102 C103 C104 C105 0.6(4) . . . . ?
C108 C103 C104 C105 -179.2(2) . . . . ?
C103 C104 C105 C106 -1.3(4) . . . . ?
C103 C104 C105 C109 177.3(3) . . . . ?
C104 C105 C106 C107 0.0(4) . . . . ?
C109 C105 C106 C107 -178.6(3) . . . . ?
C105 C106 C107 C102 2.1(4) . . . . ?
C105 C106 C107 C110 -177.0(2) . . . . ?
C103 C102 C107 C106 -2.8(3) . . . . ?
C92 C102 C107 C106 -175.2(2) . . . . ?
C103 C102 C107 C110 176.2(2) . . . . ?
C92 C102 C107 C110 3.8(3) . . . . ?
C112 N6 C111 N5 -175.59(19) . . . . ?
C112 N6 C111 As2 8.0(3) . . . . ?
C87 N5 C111 N6 1.4(3) . . . . ?
P3 N5 C111 N6 -171.01(16) . . . . ?
C87 N5 C111 As2 178.46(15) . . . . ?
P3 N5 C111 As2 6.00(19) . . . . ?
C111 N6 C112 C117 -132.4(2) . . . . ?
C111 N6 C112 C113 54.2(3) . . . . ?
C117 C112 C113 C114 8.9(4) . . . . ?
N6 C112 C113 C114 -178.0(2) . . . . ?
C117 C112 C113 C118 -168.8(2) . . . . ?
N6 C112 C113 C118 4.3(4) . . . . ?
C112 C113 C114 C115 -3.2(4) . . . . ?
C118 C113 C114 C115 174.6(3) . . . . ?
C113 C114 C115 C116 -2.4(5) . . . . ?
C114 C115 C116 C117 2.4(5) . . . . ?
C115 C116 C117 C112 3.3(5) . . . . ?
C115 C116 C117 C119 -177.1(3) . . . . ?
C113 C112 C117 C116 -8.9(4) . . . . ?
N6 C112 C117 C116 177.5(2) . . . . ?
C113 C112 C117 C119 171.4(2) . . . . ?
N6 C112 C117 C119 -2.1(4) . . . . ?
P3 P4 C120 C121 174.68(18) . . . . ?
P3 P4 C120 As2 -4.59(13) . . . . ?
P4 C120 C121 C123 -1.0(3) . . . . ?
As2 C120 C121 C123 178.24(18) . . . . ?
P4 C120 C121 C122 -121.4(2) . . . . ?
As2 C120 C121 C122 57.9(2) . . . . ?
P4 C120 C121 C124 119.0(2) . . . . ?
As2 C120 C121 C124 -61.8(2) . . . . ?
C130 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
C148 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C147 0.0 . . . . ?
C145 C146 C147 C148 0.0 . . . . ?
C146 C147 C148 C143 0.0 . . . . ?
C144 C143 C148 C147 0.0 . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C142 C137 C138 C139 0.0 . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
C139 C140 C141 C142 0.0 . . . . ?
C140 C141 C142 C137 0.0 . . . . ?
C138 C137 C142 C141 0.0 . . . . ?
C154 C149 C150 C151 0.0 . . . . ?
C149 C150 C151 C152 0.0 . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C149 0.0 . . . . ?
C150 C149 C154 C153 0.0 . . . . ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4

