#------------------------------------------------------------------------------
#$Date: 2018-07-12 00:31:41 +0300 (Thu, 12 Jul 2018) $
#$Revision: 208980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7104098
loop_
_publ_author_name
'Ragogna, Paul J.'
'Burford, Neil'
'D'eon, Mark'
'McDonald, R.'
_publ_section_title
;
 Inhibited chelation in the new γ-phosphino-β-diketiminate to give
 phosphine →  arsine coordination
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   9
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1052
_journal_page_last               1053
_journal_paper_doi               10.1039/b301333b
_journal_year                    2003
_chemical_formula_moiety         'C50 H59 As Cl2 N2 P'
_chemical_formula_sum            'C50 H59 As Cl2 N2 P'
_chemical_formula_weight         864.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.920(2)
_cell_angle_beta                 104.7420(10)
_cell_angle_gamma                90.251(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4457(9)
_cell_length_b                   12.4619(10)
_cell_length_c                   16.9019(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.151
_cell_volume                     2322.0(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13448
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_correction_T_min  0.5063
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+0.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                7601
_reflns_number_total             9345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301333b.txt
_cod_data_source_block           dal0217
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.638298(19) 0.619035(16) 0.333180(12) 0.03269(8) Uani 1 1 d . . .
Cl1 Cl 0.50535(6) 0.49999(5) 0.21619(3) 0.04595(14) Uani 1 1 d . . .
Cl2 Cl 0.74826(6) 0.74587(6) 0.43954(3) 0.05731(17) Uani 1 1 d . . .
P1 P 0.64750(4) 0.73860(4) 0.23464(3) 0.02698(11) Uani 1 1 d . . .
N1 N 0.32276(15) 0.79027(13) 0.26608(10) 0.0289(3) Uani 1 1 d . . .
N2 N 0.35447(15) 0.91481(13) 0.15785(9) 0.0293(3) Uani 1 1 d . . .
C01 C 0.43565(17) 0.76009(14) 0.27356(11) 0.0266(4) Uani 1 1 d . . .
C02 C 0.50610(17) 0.79930(15) 0.22432(11) 0.0261(4) Uani 1 1 d . . .
C03 C 0.46484(17) 0.88261(15) 0.16851(11) 0.0271(4) Uani 1 1 d . . .
C04 C 0.48547(19) 0.68613(17) 0.33915(12) 0.0358(5) Uani 1 1 d . . .
H04A H 0.4244 0.6283 0.3359 0.043 Uiso 1 1 calc R . .
H04B H 0.4978 0.7275 0.3934 0.043 Uiso 1 1 calc R . .
C05 C 0.55166(19) 0.93154(17) 0.12675(13) 0.0354(4) Uani 1 1 d . . .
H05A H 0.5103 0.9858 0.0918 0.053 Uiso 1 1 calc R . .
H05B H 0.5805 0.8750 0.0930 0.053 Uiso 1 1 calc R . .
H05C H 0.6205 0.9656 0.1684 0.053 Uiso 1 1 calc R . .
C06 C 0.31319(18) 1.00200(16) 0.10889(12) 0.0313(4) Uani 1 1 d . . .
C07 C 0.24408(19) 0.97778(19) 0.02745(13) 0.0383(5) Uani 1 1 d . . .
C08 C 0.2040(2) 1.0645(2) -0.01897(15) 0.0492(6) Uani 1 1 d . . .
H08 H 0.1584 1.0506 -0.0744 0.059 Uiso 1 1 calc R . .
C09 C 0.2294(2) 1.1692(2) 0.01395(16) 0.0509(6) Uani 1 1 d . . .
H09 H 0.2026 1.2267 -0.0191 0.061 Uiso 1 1 calc R . .
C10 C 0.2937(2) 1.19157(19) 0.09486(15) 0.0462(6) Uani 1 1 d . . .
H10 H 0.3089 1.2643 0.1174 0.055 Uiso 1 1 calc R . .
C11 C 0.3367(2) 1.10791(17) 0.14403(13) 0.0370(5) Uani 1 1 d . . .
C12 C 0.4035(2) 1.13454(18) 0.23445(14) 0.0459(6) Uani 1 1 d . . .
H12 H 0.4264 1.0649 0.2588 0.055 Uiso 1 1 calc R . .
C13 C 0.5191(3) 1.2013(2) 0.24572(18) 0.0656(8) Uani 1 1 d . . .
H13A H 0.5717 1.1637 0.2156 0.098 Uiso 1 1 calc R . .
H13B H 0.5609 1.2117 0.3042 0.098 Uiso 1 1 calc R . .
H13C H 0.4991 1.2716 0.2246 0.098 Uiso 1 1 calc R . .
C14 C 0.3200(3) 1.1910(3) 0.28108(19) 0.0827(10) Uani 1 1 d . . .
H14A H 0.2463 1.1466 0.2734 0.124 Uiso 1 1 calc R . .
H14B H 0.2987 1.2611 0.2601 0.124 Uiso 1 1 calc R . .
H14C H 0.3612 1.2014 0.3397 0.124 Uiso 1 1 calc R . .
C15 C 0.2182(2) 0.8621(2) -0.00881(14) 0.0497(6) Uani 1 1 d . . .
H15 H 0.2346 0.8156 0.0380 0.060 Uiso 1 1 calc R . .
C16 C 0.0861(3) 0.8415(3) -0.05659(19) 0.0726(9) Uani 1 1 d . . .
H16A H 0.0741 0.7658 -0.0787 0.109 Uiso 1 1 calc R . .
H16B H 0.0662 0.8878 -0.1019 0.109 Uiso 1 1 calc R . .
H16C H 0.0335 0.8576 -0.0198 0.109 Uiso 1 1 calc R . .
C17 C 0.3024(3) 0.8269(2) -0.06342(18) 0.0619(7) Uani 1 1 d . . .
H17A H 0.2836 0.7516 -0.0853 0.093 Uiso 1 1 calc R . .
H17B H 0.3865 0.8338 -0.0308 0.093 Uiso 1 1 calc R . .
H17C H 0.2907 0.8727 -0.1090 0.093 Uiso 1 1 calc R . .
C18 C 0.24102(18) 0.74893(16) 0.30889(12) 0.0308(4) Uani 1 1 d . . .
C19 C 0.16699(18) 0.65911(16) 0.27000(12) 0.0322(4) Uani 1 1 d . . .
C20 C 0.0833(2) 0.62212(19) 0.30949(14) 0.0405(5) Uani 1 1 d . . .
H20 H 0.0331 0.5608 0.2855 0.049 Uiso 1 1 calc R . .
C21 C 0.0724(2) 0.6735(2) 0.38302(14) 0.0478(6) Uani 1 1 d . . .
H21 H 0.0131 0.6490 0.4081 0.057 Uiso 1 1 calc R . .
C22 C 0.1476(2) 0.7603(2) 0.42001(14) 0.0474(6) Uani 1 1 d . . .
H22 H 0.1396 0.7943 0.4708 0.057 Uiso 1 1 calc R . .
C23 C 0.23519(19) 0.79939(17) 0.38479(13) 0.0366(5) Uani 1 1 d . . .
C24 C 0.3178(2) 0.89404(19) 0.42786(14) 0.0439(5) Uani 1 1 d . . .
H24 H 0.3795 0.9035 0.3963 0.053 Uiso 1 1 calc R . .
C25 C 0.3855(3) 0.8734(3) 0.51574(16) 0.0655(8) Uani 1 1 d . . .
H25A H 0.4302 0.8066 0.5146 0.098 Uiso 1 1 calc R . .
H25B H 0.3273 0.8666 0.5489 0.098 Uiso 1 1 calc R . .
H25C H 0.4421 0.9337 0.5399 0.098 Uiso 1 1 calc R . .
C26 C 0.2488(3) 0.9973(2) 0.4278(2) 0.0790(10) Uani 1 1 d . . .
H26A H 0.3043 1.0568 0.4557 0.119 Uiso 1 1 calc R . .
H26B H 0.1854 0.9894 0.4567 0.119 Uiso 1 1 calc R . .
H26C H 0.2118 1.0124 0.3710 0.119 Uiso 1 1 calc R . .
C27 C 0.17632(19) 0.60664(17) 0.18706(13) 0.0370(5) Uani 1 1 d . . .
H27 H 0.2613 0.6176 0.1834 0.044 Uiso 1 1 calc R . .
C28 C 0.0933(2) 0.6625(2) 0.11763(14) 0.0501(6) Uani 1 1 d . . .
H28A H 0.1003 0.6287 0.0646 0.075 Uiso 1 1 calc R . .
H28B H 0.1170 0.7389 0.1227 0.075 Uiso 1 1 calc R . .
H28C H 0.0095 0.6556 0.1212 0.075 Uiso 1 1 calc R . .
C29 C 0.1480(3) 0.4851(2) 0.17598(17) 0.0574(7) Uani 1 1 d . . .
H29A H 0.1562 0.4556 0.1221 0.086 Uiso 1 1 calc R . .
H29B H 0.0652 0.4720 0.1797 0.086 Uiso 1 1 calc R . .
H29C H 0.2046 0.4498 0.2191 0.086 Uiso 1 1 calc R . .
C30 C 0.76818(18) 0.84054(16) 0.26261(12) 0.0328(4) Uani 1 1 d . . .
C31 C 0.7531(2) 0.93204(19) 0.31217(15) 0.0471(6) Uani 1 1 d . . .
H31 H 0.6846 0.9369 0.3342 0.056 Uiso 1 1 calc R . .
C32 C 0.8380(3) 1.0158(2) 0.32920(18) 0.0583(7) Uani 1 1 d . . .
H32 H 0.8269 1.0789 0.3620 0.070 Uiso 1 1 calc R . .
C33 C 0.9386(2) 1.0081(2) 0.29877(18) 0.0570(7) Uani 1 1 d . . .
H33 H 0.9963 1.0660 0.3104 0.068 Uiso 1 1 calc R . .
C34 C 0.9563(2) 0.9169(2) 0.25157(16) 0.0495(6) Uani 1 1 d . . .
H34 H 1.0268 0.9114 0.2317 0.059 Uiso 1 1 calc R . .
C35 C 0.87061(18) 0.83281(17) 0.23305(13) 0.0367(5) Uani 1 1 d . . .
H35 H 0.8823 0.7701 0.2001 0.044 Uiso 1 1 calc R . .
C36 C 0.66169(17) 0.66026(15) 0.14210(11) 0.0294(4) Uani 1 1 d . . .
C37 C 0.57524(19) 0.66429(16) 0.06783(12) 0.0337(4) Uani 1 1 d . . .
H37 H 0.5083 0.7100 0.0648 0.040 Uiso 1 1 calc R . .
C38 C 0.5863(2) 0.60204(19) -0.00153(13) 0.0413(5) Uani 1 1 d . . .
H38 H 0.5282 0.6063 -0.0524 0.050 Uiso 1 1 calc R . .
C39 C 0.6818(2) 0.53372(19) 0.00334(14) 0.0456(6) Uani 1 1 d . . .
H39 H 0.6892 0.4909 -0.0443 0.055 Uiso 1 1 calc R . .
C40 C 0.7667(2) 0.52705(19) 0.07693(15) 0.0475(6) Uani 1 1 d . . .
H40 H 0.8319 0.4793 0.0798 0.057 Uiso 1 1 calc R . .
C41 C 0.75721(19) 0.59025(17) 0.14716(14) 0.0383(5) Uani 1 1 d . . .
H41 H 0.8154 0.5855 0.1980 0.046 Uiso 1 1 calc R . .
C42 C 0.8879(3) 0.3983(3) 0.3927(2) 0.0847(10) Uani 1 1 d . . .
H42 H 0.8507 0.4335 0.4317 0.102 Uiso 1 1 calc R . .
C43 C 0.8236(3) 0.3755(2) 0.3127(2) 0.0757(9) Uani 1 1 d . . .
H43 H 0.7404 0.3918 0.2959 0.091 Uiso 1 1 calc R . .
C44 C 0.8821(3) 0.3281(3) 0.2569(2) 0.0784(10) Uani 1 1 d . . .
H44 H 0.8395 0.3152 0.2007 0.094 Uiso 1 1 calc R . .
C45 C 1.0002(3) 0.2998(2) 0.28136(18) 0.0616(7) Uani 1 1 d . . .
H45 H 1.0391 0.2663 0.2427 0.074 Uiso 1 1 calc R . .
C46 C 1.0615(3) 0.3198(2) 0.36112(17) 0.0608(7) Uani 1 1 d . . .
H46 H 1.1430 0.2986 0.3787 0.073 Uiso 1 1 calc R . .
C47 C 1.0070(3) 0.3699(3) 0.41613(18) 0.0843(11) Uani 1 1 d . . .
H47 H 1.0517 0.3855 0.4716 0.101 Uiso 1 1 calc R . .
C48 C 0.5483(5) 0.4334(2) 0.4504(2) 0.0839(12) Uani 1 1 d . . .
H48 H 0.5820 0.3864 0.4153 0.101 Uiso 1 1 calc R . .
C49 C 0.4272(4) 0.4510(3) 0.4298(2) 0.0849(12) Uani 1 1 d . . .
H49 H 0.3768 0.4164 0.3805 0.102 Uiso 1 1 calc R . .
C50 C 0.3791(4) 0.5176(3) 0.4798(3) 0.0864(11) Uani 1 1 d . . .
H50 H 0.2948 0.5301 0.4659 0.104 Uiso 1 1 calc R . .
HN1 H 0.300(2) 0.832(2) 0.2319(15) 0.044(7) Uiso 1 1 d . . .
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C04 As1 P1 86.68(6) . . ?
C04 As1 Cl2 90.81(7) . . ?
P1 As1 Cl2 90.35(2) . . ?
C04 As1 Cl1 83.87(7) . . ?
P1 As1 Cl1 86.305(19) . . ?
Cl2 As1 Cl1 173.86(2) . . ?
C02 P1 C30 110.25(9) . . ?
C02 P1 C36 113.68(9) . . ?
C30 P1 C36 107.85(9) . . ?
C02 P1 As1 99.82(6) . . ?
C30 P1 As1 116.99(7) . . ?
C36 P1 As1 108.29(7) . . ?
C01 N1 C18 125.29(17) . . ?
C01 N1 HN1 114.2(18) . . ?
C18 N1 HN1 120.4(18) . . ?
C03 N2 C06 120.57(16) . . ?
N1 C01 C02 121.15(17) . . ?
N1 C01 C04 116.61(17) . . ?
C02 C01 C04 122.19(17) . . ?
C01 C02 C03 122.78(17) . . ?
C01 C02 P1 114.59(14) . . ?
C03 C02 P1 122.63(14) . . ?
N2 C03 C02 118.72(17) . . ?
N2 C03 C05 121.61(17) . . ?
C02 C03 C05 119.64(17) . . ?
C01 C04 As1 115.21(13) . . ?
C01 C04 H04A 108.5 . . ?
As1 C04 H04A 108.5 . . ?
C01 C04 H04B 108.5 . . ?
As1 C04 H04B 108.5 . . ?
H04A C04 H04B 107.5 . . ?
C03 C05 H05A 109.5 . . ?
C03 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
C03 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
C11 C06 C07 121.89(18) . . ?
C11 C06 N2 119.49(18) . . ?
C07 C06 N2 118.53(18) . . ?
C08 C07 C06 117.4(2) . . ?
C08 C07 C15 121.7(2) . . ?
C06 C07 C15 120.86(19) . . ?
C09 C08 C07 121.4(2) . . ?
C09 C08 H08 119.3 . . ?
C07 C08 H08 119.3 . . ?
C08 C09 C10 120.4(2) . . ?
C08 C09 H09 119.8 . . ?
C10 C09 H09 119.8 . . ?
C09 C10 C11 120.6(2) . . ?
C09 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C06 C11 C10 118.2(2) . . ?
C06 C11 C12 122.11(18) . . ?
C10 C11 C12 119.7(2) . . ?
C13 C12 C14 110.6(2) . . ?
C13 C12 C11 112.9(2) . . ?
C14 C12 C11 110.3(2) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C11 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C07 C15 C16 112.7(2) . . ?
C07 C15 C17 111.8(2) . . ?
C16 C15 C17 110.1(2) . . ?
C07 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.75(18) . . ?
C23 C18 N1 120.00(18) . . ?
C19 C18 N1 117.23(17) . . ?
C20 C19 C18 117.37(19) . . ?
C20 C19 C27 121.64(19) . . ?
C18 C19 C27 120.97(17) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.7(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 117.0(2) . . ?
C22 C23 C24 120.3(2) . . ?
C18 C23 C24 122.67(19) . . ?
C26 C24 C23 111.3(2) . . ?
C26 C24 C25 110.6(2) . . ?
C23 C24 C25 112.0(2) . . ?
C26 C24 H24 107.6 . . ?
C23 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C28 109.95(18) . . ?
C19 C27 C29 113.05(19) . . ?
C28 C27 C29 110.3(2) . . ?
C19 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.52(19) . . ?
C35 C30 P1 122.37(16) . . ?
C31 C30 P1 118.02(17) . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 120.0(2) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C41 119.73(18) . . ?
C37 C36 P1 121.22(15) . . ?
C41 C36 P1 118.94(15) . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 119.4(2) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C47 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C47 C42 H42 120.3 . . ?
C42 C43 C44 118.7(3) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 121.0(3) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C50 C48 C49 120.6(3) 2_666 . ?
C50 C48 H48 119.7 2_666 . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C48 119.6(4) . 2_666 ?
C49 C50 H50 120.2 . . ?
C48 C50 H50 120.2 2_666 . ?
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 C04 1.964(2) . ?
As1 P1 2.3491(5) . ?
As1 Cl2 2.3786(6) . ?
As1 Cl1 2.5243(6) . ?
P1 C02 1.7639(19) . ?
P1 C30 1.815(2) . ?
P1 C36 1.8153(19) . ?
N1 C01 1.325(2) . ?
N1 C18 1.438(2) . ?
N1 HN1 0.80(3) . ?
N2 C03 1.300(2) . ?
N2 C06 1.431(2) . ?
C01 C02 1.410(3) . ?
C01 C04 1.504(3) . ?
C02 C03 1.462(3) . ?
C03 C05 1.511(3) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C05 H05A 0.9800 . ?
C05 H05B 0.9800 . ?
C05 H05C 0.9800 . ?
C06 C11 1.396(3) . ?
C06 C07 1.409(3) . ?
C07 C08 1.400(3) . ?
C07 C15 1.514(3) . ?
C08 C09 1.374(4) . ?
C08 H08 0.9500 . ?
C09 C10 1.382(4) . ?
C09 H09 0.9500 . ?
C10 C11 1.402(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.532(3) . ?
C12 C13 1.522(4) . ?
C12 C14 1.525(4) . ?
C12 H12 1.0000 . ?
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 C16 1.531(4) . ?
C15 C17 1.536(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.397(3) . ?
C18 C19 1.409(3) . ?
C19 C20 1.397(3) . ?
C19 C27 1.524(3) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.519(3) . ?
C24 C26 1.512(4) . ?
C24 C25 1.534(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.531(3) . ?
C27 C29 1.534(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.387(3) . ?
C30 C31 1.394(3) . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.392(3) . ?
C36 C41 1.392(3) . ?
C37 C38 1.383(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.370(5) . ?
C42 C47 1.376(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.353(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.357(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C50 1.353(6) 2_666 ?
C48 C49 1.365(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.352(5) . ?
C49 H49 0.9500 . ?
C50 C48 1.353(6) 2_666 ?
C50 H50 0.9500 . ?
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
C04 As1 P1 C02 -5.33(9) . . . . ?
Cl2 As1 P1 C02 -96.12(6) . . . . ?
Cl1 As1 P1 C02 78.73(6) . . . . ?
C04 As1 P1 C30 113.51(10) . . . . ?
Cl2 As1 P1 C30 22.72(8) . . . . ?
Cl1 As1 P1 C30 -162.43(8) . . . . ?
C04 As1 P1 C36 -124.44(9) . . . . ?
Cl2 As1 P1 C36 144.77(7) . . . . ?
Cl1 As1 P1 C36 -40.38(7) . . . . ?
C18 N1 C01 C02 175.14(18) . . . . ?
C18 N1 C01 C04 -7.3(3) . . . . ?
N1 C01 C02 C03 6.2(3) . . . . ?
C04 C01 C02 C03 -171.20(17) . . . . ?
N1 C01 C02 P1 -173.08(14) . . . . ?
C04 C01 C02 P1 9.5(2) . . . . ?
C30 P1 C02 C01 -124.32(14) . . . . ?
C36 P1 C02 C01 114.44(14) . . . . ?
As1 P1 C02 C01 -0.62(14) . . . . ?
C30 P1 C02 C03 56.36(17) . . . . ?
C36 P1 C02 C03 -64.88(17) . . . . ?
As1 P1 C02 C03 -179.95(14) . . . . ?
C06 N2 C03 C02 175.06(16) . . . . ?
C06 N2 C03 C05 -3.1(3) . . . . ?
C01 C02 C03 N2 -6.7(3) . . . . ?
P1 C02 C03 N2 172.59(14) . . . . ?
C01 C02 C03 C05 171.47(17) . . . . ?
P1 C02 C03 C05 -9.3(2) . . . . ?
N1 C01 C04 As1 167.51(14) . . . . ?
C02 C01 C04 As1 -14.9(2) . . . . ?
P1 As1 C04 C01 10.55(15) . . . . ?
Cl2 As1 C04 C01 100.86(15) . . . . ?
Cl1 As1 C04 C01 -76.08(15) . . . . ?
C03 N2 C06 C11 -83.2(2) . . . . ?
C03 N2 C06 C07 100.2(2) . . . . ?
C11 C06 C07 C08 3.0(3) . . . . ?
N2 C06 C07 C08 179.54(19) . . . . ?
C11 C06 C07 C15 -179.0(2) . . . . ?
N2 C06 C07 C15 -2.5(3) . . . . ?
C06 C07 C08 C09 -1.0(3) . . . . ?
C15 C07 C08 C09 -179.0(2) . . . . ?
C07 C08 C09 C10 -1.2(4) . . . . ?
C08 C09 C10 C11 1.6(4) . . . . ?
C07 C06 C11 C10 -2.6(3) . . . . ?
N2 C06 C11 C10 -179.15(19) . . . . ?
C07 C06 C11 C12 175.24(19) . . . . ?
N2 C06 C11 C12 -1.3(3) . . . . ?
C09 C10 C11 C06 0.3(3) . . . . ?
C09 C10 C11 C12 -177.6(2) . . . . ?
C06 C11 C12 C13 120.6(2) . . . . ?
C10 C11 C12 C13 -61.6(3) . . . . ?
C06 C11 C12 C14 -115.1(3) . . . . ?
C10 C11 C12 C14 62.7(3) . . . . ?
C08 C07 C15 C16 -46.9(3) . . . . ?
C06 C07 C15 C16 135.2(2) . . . . ?
C08 C07 C15 C17 77.7(3) . . . . ?
C06 C07 C15 C17 -100.2(2) . . . . ?
C01 N1 C18 C23 90.6(2) . . . . ?
C01 N1 C18 C19 -91.0(2) . . . . ?
C23 C18 C19 C20 1.4(3) . . . . ?
N1 C18 C19 C20 -176.86(18) . . . . ?
C23 C18 C19 C27 179.92(19) . . . . ?
N1 C18 C19 C27 1.6(3) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C27 C19 C20 C21 -177.2(2) . . . . ?
C19 C20 C21 C22 -2.3(4) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C18 2.0(3) . . . . ?
C21 C22 C23 C24 -179.1(2) . . . . ?
C19 C18 C23 C22 -3.0(3) . . . . ?
N1 C18 C23 C22 175.24(19) . . . . ?
C19 C18 C23 C24 178.0(2) . . . . ?
N1 C18 C23 C24 -3.7(3) . . . . ?
C22 C23 C24 C26 -69.0(3) . . . . ?
C18 C23 C24 C26 109.9(3) . . . . ?
C22 C23 C24 C25 55.3(3) . . . . ?
C18 C23 C24 C25 -125.7(2) . . . . ?
C20 C19 C27 C28 90.7(2) . . . . ?
C18 C19 C27 C28 -87.7(2) . . . . ?
C20 C19 C27 C29 -33.1(3) . . . . ?
C18 C19 C27 C29 148.5(2) . . . . ?
C02 P1 C30 C35 -143.42(17) . . . . ?
C36 P1 C30 C35 -18.8(2) . . . . ?
As1 P1 C30 C35 103.51(17) . . . . ?
C02 P1 C30 C31 33.2(2) . . . . ?
C36 P1 C30 C31 157.82(17) . . . . ?
As1 P1 C30 C31 -79.90(18) . . . . ?
C35 C30 C31 C32 2.2(3) . . . . ?
P1 C30 C31 C32 -174.5(2) . . . . ?
C30 C31 C32 C33 -1.4(4) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 1.3(4) . . . . ?
C31 C30 C35 C34 -1.2(3) . . . . ?
P1 C30 C35 C34 175.30(17) . . . . ?
C33 C34 C35 C30 -0.5(3) . . . . ?
C02 P1 C36 C37 9.83(19) . . . . ?
C30 P1 C36 C37 -112.74(17) . . . . ?
As1 P1 C36 C37 119.77(15) . . . . ?
C02 P1 C36 C41 -166.30(16) . . . . ?
C30 P1 C36 C41 71.13(18) . . . . ?
As1 P1 C36 C41 -56.36(17) . . . . ?
C41 C36 C37 C38 -2.4(3) . . . . ?
P1 C36 C37 C38 -178.48(16) . . . . ?
C36 C37 C38 C39 1.6(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C37 C36 C41 C40 1.7(3) . . . . ?
P1 C36 C41 C40 177.92(17) . . . . ?
C39 C40 C41 C36 -0.3(3) . . . . ?
C47 C42 C43 C44 -2.6(6) . . . . ?
C42 C43 C44 C45 3.1(5) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C44 C45 C46 C47 -1.5(5) . . . . ?
C45 C46 C47 C42 2.0(6) . . . . ?
C43 C42 C47 C46 0.1(6) . . . . ?
C50 C48 C49 C50 -0.2(5) 2_666 . . . ?
C48 C49 C50 C48 0.2(5) . . . 2_666 ?
