#------------------------------------------------------------------------------
#$Date: 2025-07-19 01:17:05 +0300 (Sat, 19 Jul 2025) $
#$Revision: 301293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/51/1575132.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_1575132
_journal_paper_doi               10.1039/D5SC03320A
_chemical_formula_moiety
'C48 H45 As Cl N2 P2, As2 Cl4 O, Cl, 0.5(C6 H4 F2), 1[C6H4F2]'
_chemical_formula_sum            'C57 H51 As3 Cl6 F3 N2 O P2'
_chemical_formula_weight         1336.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.082(2)
_cell_angle_beta                 93.732(2)
_cell_angle_gamma                105.763(2)
_cell_formula_units_Z            4
_cell_length_a                   12.9688(9)
_cell_length_b                   18.3595(12)
_cell_length_c                   26.9379(16)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.26
_cell_volume                     5862.5(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            218773
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         1.938
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0884 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.9044.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         35882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23282
_reflns_number_total             35882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03320a3.cif
_cod_data_source_block           siumbelia230424_0m
_cod_database_code               1575132
_shelx_shelxl_version_number     2016/4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C84(H84), C13(H13), C83(H83), C12(H12), C82(H82), C121(H121), C115(H115),
 C101(H101), C14(H14), C111(H111), C114(H114), C25(H25), C21(H21), C125(H125),
 C22(H22), C112(H112), C91(H91), C132(H132), C105(H105), C123(H123), C24(H24),
 C31(H31), C142(H142), C35(H35), C134(H134), C55(H55), C113(H113), C124(H124),
 C102(H102), C122(H122), C103(H103), C23(H23), C95(H95), C45(H45), C93(H93),
 C104(H104), C54(H54), C74(H74), C33(H33), C34(H34), C41(H41), C92(H92),
 C62(H62), C94(H94), C64(H64), C144(H144), C44(H44), C53(H53), C52(H52),
 C42(H42), C32(H32), C72(H72), C43(H43), C51(H51), C153(H153), C155(H155),
 C152(H152), C154(H154)
2.b Idealised Me refined as rotating group:
 C148(H14A,H14B,H14C), C138(H13A,H13B,H13C), C68(H68A,H68B,H68C), C136(H13D,
 H13E,H13F), C137(H13G,H13H,H13I), C76(H76A,H76B,H76C), C66(H66A,H66B,H66C),
 C78(H78A,H78B,H78C), C147(H14D,H14E,H14F), C146(H14G,H14H,H14I), C77(H77A,H77B,
 H77C), C67(H67A,H67B,H67C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 1076Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C6H4F2] per Asymmetric Unit 
which account for 232 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
As2 As 0.11940(2) 0.71672(2) 0.42193(2) 0.01927(6) Uani 1 1 d . . . . .
As1 As 0.96679(2) 0.75561(2) 0.05057(2) 0.02201(6) Uani 1 1 d . . . . .
As3 As 0.15809(2) 0.85684(2) 0.67422(2) 0.02198(6) Uani 1 1 d . . . . .
As5 As -0.05530(2) 0.92935(2) 0.74536(2) 0.02498(7) Uani 1 1 d . . . . .
As4 As 0.12202(3) 0.72645(2) 0.72859(2) 0.02834(7) Uani 1 1 d . . . . .
As6 As -0.12072(3) 0.77476(2) 0.77605(2) 0.03064(7) Uani 1 1 d . . . . .
Cl3 Cl 0.14346(6) 0.81863(4) 0.58719(3) 0.02609(14) Uani 1 1 d . . . . .
Cl2 Cl 0.06715(5) 0.60715(4) 0.35353(3) 0.02572(14) Uani 1 1 d . . . . .
P4 P 0.27454(5) 0.64742(4) 0.48193(3) 0.01831(13) Uani 1 1 d . . . . .
P1 P 1.18545(5) 0.88991(4) 0.05378(3) 0.02017(14) Uani 1 1 d . . . . .
Cl8 Cl -0.01986(6) 1.04469(4) 0.80785(3) 0.02966(15) Uani 1 1 d . . . . .
Cl11 Cl -0.07663(6) 0.76860(4) 0.67489(3) 0.03160(16) Uani 1 1 d . . . . .
Cl4 Cl 0.33533(6) 0.91972(5) 0.68689(3) 0.03286(17) Uani 1 1 d . . . . .
P3 P -0.11926(5) 0.69060(4) 0.45223(3) 0.01911(14) Uani 1 1 d . . . . .
Cl1 Cl 0.93008(5) 0.71614(5) -0.03618(3) 0.02964(16) Uani 1 1 d . . . . .
Cl12 Cl 0.13765(7) 0.88508(5) 0.78523(3) 0.03466(17) Uani 1 1 d . . . . .
P2 P 0.75443(6) 0.81289(5) 0.06214(3) 0.02467(15) Uani 1 1 d . . . . .
Cl7 Cl -0.20857(6) 0.93742(6) 0.70789(3) 0.04005(19) Uani 1 1 d . . . . .
Cl5 Cl 0.08902(8) 0.59976(5) 0.67889(3) 0.0420(2) Uani 1 1 d . . . . .
Cl10 Cl -0.14412(8) 0.78490(5) 0.85965(3) 0.0444(2) Uani 1 1 d . . . . .
Cl6 Cl 0.28478(8) 0.73934(6) 0.76828(4) 0.0507(2) Uani 1 1 d . . . . .
Cl9 Cl -0.29423(7) 0.71959(6) 0.74336(4) 0.0535(2) Uani 1 1 d . . . . .
O1 O 0.17309(17) 0.76561(12) 0.67862(8) 0.0304(5) Uani 1 1 d . . . . .
N3 N -0.03789(17) 0.72785(14) 0.41717(9) 0.0210(5) Uani 1 1 d . . . . .
O2 O -0.11946(19) 0.87418(13) 0.78538(9) 0.0369(5) Uani 1 1 d . . . . .
N4 N 0.27271(17) 0.69757(13) 0.44205(9) 0.0213(5) Uani 1 1 d . . . . .
N1 N 1.13566(17) 0.79847(13) 0.05108(9) 0.0220(5) Uani 1 1 d . . . . .
N2 N 0.79920(19) 0.73849(15) 0.05643(10) 0.0273(5) Uani 1 1 d . . . . .
C84 C 0.1068(2) 0.59535(16) 0.53616(11) 0.0215(5) Uani 1 1 d . . . . .
H84 H 0.154280 0.574865 0.552734 0.026 Uiso 1 1 calc R U . . .
F1 F 0.4033(2) 0.75241(18) 0.26350(9) 0.0755(8) Uani 1 1 d . . . . .
C13 C 0.9757(2) 1.02253(18) 0.06763(11) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.977550 1.075877 0.071356 0.031 Uiso 1 1 calc R U . . .
C85 C 0.1413(2) 0.63321(15) 0.49934(10) 0.0180(5) Uani 1 1 d . . . . .
C83 C 0.0033(2) 0.58759(16) 0.54860(11) 0.0222(6) Uani 1 1 d . . . . .
H83 H -0.019209 0.563451 0.574646 0.027 Uiso 1 1 calc R U . . .
C11 C 1.0669(2) 0.92302(17) 0.05871(10) 0.0203(5) Uani 1 1 d . . . . .
C12 C 1.0704(2) 1.00106(17) 0.06270(10) 0.0228(6) Uani 1 1 d . . . . .
H12 H 1.136441 1.038982 0.062066 0.027 Uiso 1 1 calc R U . . .
C82 C -0.0679(2) 0.61485(16) 0.52327(11) 0.0211(5) Uani 1 1 d . . . . .
H82 H -0.139681 0.607675 0.531015 0.025 Uiso 1 1 calc R U . . .
C20 C 1.2386(2) 0.90389(17) -0.00399(11) 0.0221(6) Uani 1 1 d . . . . .
C121 C 0.3518(2) 0.71754(17) 0.58969(11) 0.0259(6) Uani 1 1 d . . . . .
H121 H 0.278566 0.709777 0.595337 0.031 Uiso 1 1 calc R U . . .
C110 C 0.2887(2) 0.54947(16) 0.45412(11) 0.0211(5) Uani 1 1 d . . . . .
C10 C 0.9710(2) 0.86631(16) 0.05889(10) 0.0199(5) Uani 1 1 d . . . . .
C80 C 0.0715(2) 0.66329(15) 0.47394(10) 0.0171(5) Uani 1 1 d . . . . .
C81 C -0.0334(2) 0.65287(15) 0.48634(10) 0.0184(5) Uani 1 1 d . . . . .
C120 C 0.3757(2) 0.69422(15) 0.53903(11) 0.0208(5) Uani 1 1 d . . . . .
C15 C 0.8762(2) 0.88877(17) 0.06320(10) 0.0227(6) Uani 1 1 d . . . . .
C115 C 0.3493(2) 0.51610(16) 0.48115(11) 0.0215(5) Uani 1 1 d . . . . .
H115 H 0.384756 0.544648 0.515870 0.026 Uiso 1 1 calc R U . . .
C101 C -0.1300(2) 0.78817(17) 0.54955(11) 0.0241(6) Uani 1 1 d . . . . .
H101 H -0.090482 0.760214 0.563870 0.029 Uiso 1 1 calc R U . . .
C30 C 1.2916(2) 0.94985(18) 0.10716(11) 0.0243(6) Uani 1 1 d . . . . .
C14 C 0.8792(2) 0.96699(17) 0.06716(11) 0.0244(6) Uani 1 1 d . . . . .
H14 H 0.814588 0.981882 0.069531 0.029 Uiso 1 1 calc R U . . .
C133 C -0.0917(2) 0.90272(19) 0.35251(12) 0.0295(7) Uani 1 1 d . . . . .
C111 C 0.2338(2) 0.50561(16) 0.40373(11) 0.0221(6) Uani 1 1 d . . . . .
H111 H 0.191048 0.527524 0.385584 0.026 Uiso 1 1 calc R U . . .
C90 C -0.2370(2) 0.60703(16) 0.41897(10) 0.0207(5) Uani 1 1 d . . . . .
C145 C 0.4066(2) 0.82956(18) 0.46250(12) 0.0267(6) Uani 1 1 d . . . . .
C114 C 0.3572(2) 0.44059(17) 0.45673(12) 0.0246(6) Uani 1 1 d . . . . .
H114 H 0.399105 0.418039 0.474772 0.030 Uiso 1 1 calc R U . . .
C40 C 0.6591(2) 0.80914(18) 0.00893(12) 0.0278(6) Uani 1 1 d . . . . .
C100 C -0.1650(2) 0.76450(16) 0.49563(11) 0.0212(5) Uani 1 1 d . . . . .
C25 C 1.3322(2) 0.96465(17) -0.00258(11) 0.0244(6) Uani 1 1 d . . . . .
H25 H 1.369522 1.001998 0.029919 0.029 Uiso 1 1 calc R U . . .
C21 C 1.1834(2) 0.85050(17) -0.05249(11) 0.0251(6) Uani 1 1 d . . . . .
H21 H 1.119255 0.809292 -0.054011 0.030 Uiso 1 1 calc R U . . .
C65 C 1.2156(2) 0.75747(18) 0.12013(13) 0.0308(7) Uani 1 1 d . . . . .
C125 C 0.4841(2) 0.70817(16) 0.53094(13) 0.0266(6) Uani 1 1 d . . . . .
H125 H 0.501238 0.693326 0.496528 0.032 Uiso 1 1 calc R U . . .
C22 C 1.2220(2) 0.85764(18) -0.09808(12) 0.0288(6) Uani 1 1 d . . . . .
H22 H 1.183589 0.821772 -0.130818 0.035 Uiso 1 1 calc R U . . .
C112 C 0.2414(2) 0.43036(17) 0.38014(11) 0.0261(6) Uani 1 1 d . . . . .
H112 H 0.203576 0.400635 0.345984 0.031 Uiso 1 1 calc R U . . .
C91 C -0.3422(2) 0.60890(19) 0.42416(11) 0.0270(6) Uani 1 1 d . . . . .
H91 H -0.354599 0.655874 0.444911 0.032 Uiso 1 1 calc R U . . .
C135 C -0.0075(2) 0.86832(17) 0.42254(11) 0.0240(6) Uani 1 1 d . . . . .
C132 C -0.1349(2) 0.8233(2) 0.32581(12) 0.0302(7) Uani 1 1 d . . . . .
H132 H -0.177587 0.808118 0.292495 0.036 Uiso 1 1 calc R U . . .
C148 C 0.3584(2) 0.86160(18) 0.50975(13) 0.0324(7) Uani 1 1 d . . . . .
H14A H 0.279369 0.838286 0.502451 0.049 Uiso 1 1 calc R U . . .
H14B H 0.376979 0.919552 0.518390 0.049 Uiso 1 1 calc R U . . .
H14C H 0.387209 0.847916 0.539319 0.049 Uiso 1 1 calc R U . . .
F2 F 0.4506(2) 0.9092(2) 0.30309(13) 0.1005(10) Uani 1 1 d . . . . .
C105 C -0.2248(2) 0.80544(18) 0.47519(11) 0.0259(6) Uani 1 1 d . . . . .
H105 H -0.249880 0.788969 0.438725 0.031 Uiso 1 1 calc R U . . .
C123 C 0.5418(2) 0.76443(18) 0.62319(14) 0.0374(8) Uani 1 1 d . . . . .
H123 H 0.598641 0.787537 0.652123 0.045 Uiso 1 1 calc R U . . .
C24 C 1.3707(2) 0.97036(19) -0.04867(12) 0.0283(6) Uani 1 1 d . . . . .
H24 H 1.434828 1.011367 -0.047502 0.034 Uiso 1 1 calc R U . . .
C31 C 1.2829(2) 1.01503(18) 0.14573(11) 0.0279(6) Uani 1 1 d . . . . .
H31 H 1.218202 1.029820 0.144837 0.033 Uiso 1 1 calc R U . . .
C142 C 0.5041(2) 0.7768(2) 0.37684(13) 0.0344(7) Uani 1 1 d . . . . .
H142 H 0.538299 0.758327 0.347857 0.041 Uiso 1 1 calc R U . . .
C141 C 0.4156(2) 0.72392(18) 0.38692(12) 0.0275(6) Uani 1 1 d . . . . .
C35 C 1.3857(2) 0.92679(19) 0.10950(12) 0.0285(6) Uani 1 1 d . . . . .
H35 H 1.391588 0.881916 0.083285 0.034 Uiso 1 1 calc R U . . .
C131 C -0.1188(2) 0.76417(18) 0.34550(11) 0.0248(6) Uani 1 1 d . . . . .
C134 C -0.0277(2) 0.92469(18) 0.40056(12) 0.0280(6) Uani 1 1 d . . . . .
H134 H 0.003384 0.979594 0.419140 0.034 Uiso 1 1 calc R U . . .
C138 C 0.0634(2) 0.89653(18) 0.47451(12) 0.0306(7) Uani 1 1 d . . . . .
H13A H 0.135064 0.890254 0.469456 0.046 Uiso 1 1 calc R U . . .
H13B H 0.030621 0.865048 0.496633 0.046 Uiso 1 1 calc R U . . .
H13C H 0.071023 0.952720 0.491440 0.046 Uiso 1 1 calc R U . . .
C55 C 0.7400(2) 0.90939(19) 0.15974(11) 0.0282(6) Uani 1 1 d . . . . .
H55 H 0.797223 0.949866 0.154141 0.034 Uiso 1 1 calc R U . . .
C113 C 0.3044(2) 0.39830(16) 0.40647(11) 0.0238(6) Uani 1 1 d . . . . .
H113 H 0.311281 0.347305 0.389901 0.029 Uiso 1 1 calc R U . . .
C124 C 0.5661(2) 0.74366(18) 0.57338(14) 0.0340(7) Uani 1 1 d . . . . .
H124 H 0.639701 0.753710 0.567993 0.041 Uiso 1 1 calc R U . . .
C130 C -0.0548(2) 0.78719(17) 0.39478(11) 0.0221(6) Uani 1 1 d . . . . .
C102 C -0.1540(2) 0.85318(18) 0.58199(12) 0.0284(6) Uani 1 1 d . . . . .
H102 H -0.130598 0.869439 0.618602 0.034 Uiso 1 1 calc R U . . .
C68 C 1.1788(3) 0.8128(2) 0.16243(12) 0.0374(8) Uani 1 1 d . . . . .
H68A H 1.240108 0.860152 0.180217 0.056 Uiso 1 1 calc R U . . .
H68B H 1.151153 0.785827 0.187704 0.056 Uiso 1 1 calc R U . . .
H68C H 1.121230 0.828716 0.147012 0.056 Uiso 1 1 calc R U . . .
C60 C 1.1957(2) 0.75111(17) 0.06701(12) 0.0246(6) Uani 1 1 d . . . . .
C140 C 0.3674(2) 0.75054(17) 0.43109(11) 0.0234(6) Uani 1 1 d . . . . .
C122 C 0.4346(3) 0.75191(18) 0.63167(13) 0.0347(7) Uani 1 1 d . . . . .
H122 H 0.418331 0.766957 0.666240 0.042 Uiso 1 1 calc R U . . .
C136 C -0.1695(3) 0.67775(19) 0.31434(12) 0.0326(7) Uani 1 1 d . . . . .
H13D H -0.234769 0.655482 0.328192 0.049 Uiso 1 1 calc R U . . .
H13E H -0.117650 0.648373 0.316971 0.049 Uiso 1 1 calc R U . . .
H13F H -0.189035 0.673294 0.277622 0.049 Uiso 1 1 calc R U . . .
C103 C -0.2112(2) 0.89412(18) 0.56146(12) 0.0304(7) Uani 1 1 d . . . . .
H103 H -0.225883 0.938941 0.583845 0.037 Uiso 1 1 calc R U . . .
C75 C 0.7766(3) 0.6606(2) 0.11769(13) 0.0357(7) Uani 1 1 d . . . . .
C23 C 1.3164(2) 0.91675(19) -0.09640(11) 0.0285(6) Uani 1 1 d . . . . .
H23 H 1.343744 0.920500 -0.127769 0.034 Uiso 1 1 calc R U . . .
C95 C -0.2197(2) 0.53786(18) 0.38861(12) 0.0287(6) Uani 1 1 d . . . . .
H95 H -0.147886 0.536432 0.384793 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5548(2) 0.81303(19) 0.01466(13) 0.0362(8) Uani 1 1 d . . . . .
H45 H 0.530565 0.816426 0.047517 0.043 Uiso 1 1 calc R U . . .
C70 C 0.7490(2) 0.66718(18) 0.06855(12) 0.0301(7) Uani 1 1 d . . . . .
C93 C -0.4118(2) 0.4735(2) 0.36898(13) 0.0352(7) Uani 1 1 d . . . . .
H93 H -0.471717 0.428009 0.351765 0.042 Uiso 1 1 calc R U . . .
C137 C -0.1132(3) 0.9656(2) 0.33067(15) 0.0410(8) Uani 1 1 d . . . . .
H13G H -0.115110 0.948816 0.292686 0.062 Uiso 1 1 calc R U . . .
H13H H -0.055459 1.015946 0.346431 0.062 Uiso 1 1 calc R U . . .
H13I H -0.183073 0.972853 0.338740 0.062 Uiso 1 1 calc R U . . .
C104 C -0.2472(2) 0.86993(19) 0.50817(12) 0.0308(7) Uani 1 1 d . . . . .
H104 H -0.287559 0.897786 0.494236 0.037 Uiso 1 1 calc R U . . .
C76 C 0.6475(3) 0.6080(2) -0.02429(13) 0.0389(8) Uani 1 1 d . . . . .
H76A H 0.604335 0.644858 -0.021496 0.058 Uiso 1 1 calc R U . . .
H76B H 0.605148 0.555472 -0.047771 0.058 Uiso 1 1 calc R U . . .
H76C H 0.713727 0.627816 -0.038272 0.058 Uiso 1 1 calc R U . . .
C54 C 0.7000(2) 0.9223(2) 0.20688(12) 0.0329(7) Uani 1 1 d . . . . .
H54 H 0.729722 0.971832 0.233558 0.040 Uiso 1 1 calc R U . . .
C143 C 0.5445(2) 0.8553(2) 0.40714(14) 0.0351(7) Uani 1 1 d . . . . .
C71 C 0.6772(2) 0.60151(19) 0.02922(13) 0.0330(7) Uani 1 1 d . . . . .
C74 C 0.7332(3) 0.5881(2) 0.12667(16) 0.0458(9) Uani 1 1 d . . . . .
H74 H 0.752234 0.583180 0.159995 0.055 Uiso 1 1 calc R U . . .
C50 C 0.6962(2) 0.83712(19) 0.12079(11) 0.0289(6) Uani 1 1 d . . . . .
C33 C 1.4624(3) 1.0355(2) 0.18779(13) 0.0446(9) Uani 1 1 d . . . . .
H33 H 1.521076 1.065210 0.215267 0.053 Uiso 1 1 calc R U . . .
C34 C 1.4703(2) 0.9698(2) 0.15032(13) 0.0390(8) Uani 1 1 d . . . . .
H34 H 1.533872 0.953794 0.152361 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6925(3) 0.8044(2) -0.03959(13) 0.0382(8) Uani 1 1 d . . . . .
H41 H 0.763830 0.802257 -0.044067 0.046 Uiso 1 1 calc R U . . .
C61 C 1.2280(2) 0.69513(18) 0.02928(12) 0.0294(6) Uani 1 1 d . . . . .
C92 C -0.4294(2) 0.5417(2) 0.39885(12) 0.0333(7) Uani 1 1 d . . . . .
H92 H -0.501310 0.543068 0.402278 0.040 Uiso 1 1 calc R U . . .
C62 C 1.2846(2) 0.64947(18) 0.04566(14) 0.0353(7) Uani 1 1 d . . . . .
H62 H 1.308458 0.612697 0.020337 0.042 Uiso 1 1 calc R U . . .
C94 C -0.3070(2) 0.47085(19) 0.36383(13) 0.0336(7) Uani 1 1 d . . . . .
H94 H -0.294988 0.423444 0.343474 0.040 Uiso 1 1 calc R U . . .
C64 C 1.2709(3) 0.70884(19) 0.13393(14) 0.0377(8) Uani 1 1 d . . . . .
H64 H 1.284055 0.712356 0.169755 0.045 Uiso 1 1 calc R U . . .
C144 C 0.4949(2) 0.88049(19) 0.44987(13) 0.0327(7) Uani 1 1 d . . . . .
H144 H 0.521893 0.934318 0.471322 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4863(3) 0.8120(2) -0.02714(15) 0.0447(9) Uani 1 1 d . . . . .
H44 H 0.415572 0.815440 -0.022681 0.054 Uiso 1 1 calc R U . . .
C73 C 0.6626(3) 0.5223(2) 0.08838(17) 0.0472(9) Uani 1 1 d . . . . .
C53 C 0.6174(3) 0.8639(2) 0.21510(13) 0.0393(8) Uani 1 1 d . . . . .
H53 H 0.591239 0.872905 0.247693 0.047 Uiso 1 1 calc R U . . .
C52 C 0.5726(3) 0.7927(2) 0.17675(14) 0.0455(9) Uani 1 1 d . . . . .
H52 H 0.514792 0.753031 0.182755 0.055 Uiso 1 1 calc R U . . .
C42 C 0.6232(3) 0.8026(2) -0.08128(14) 0.0480(9) Uani 1 1 d . . . . .
H42 H 0.646673 0.799138 -0.114293 0.058 Uiso 1 1 calc R U . . .
C32 C 1.3695(3) 1.0587(2) 0.18584(12) 0.0387(8) Uani 1 1 d . . . . .
H32 H 1.364864 1.104386 0.211772 0.046 Uiso 1 1 calc R U . . .
C66 C 1.1986(3) 0.68055(19) -0.02802(12) 0.0341(7) Uani 1 1 d . . . . .
H66A H 1.121580 0.675354 -0.035879 0.051 Uiso 1 1 calc R U . . .
H66B H 1.212432 0.631464 -0.047651 0.051 Uiso 1 1 calc R U . . .
H66C H 1.242419 0.725277 -0.038067 0.051 Uiso 1 1 calc R U . . .
C72 C 0.6354(3) 0.5306(2) 0.04090(15) 0.0401(8) Uani 1 1 d . . . . .
H72 H 0.586085 0.486533 0.014809 0.048 Uiso 1 1 calc R U . . .
C78 C 0.8518(3) 0.7295(2) 0.16152(13) 0.0470(9) Uani 1 1 d . . . . .
H78A H 0.906713 0.762181 0.146825 0.070 Uiso 1 1 calc R U . . .
H78B H 0.887495 0.708869 0.185351 0.070 Uiso 1 1 calc R U . . .
H78C H 0.809844 0.761901 0.180733 0.070 Uiso 1 1 calc R U . . .
C43 C 0.5194(3) 0.8060(2) -0.07496(15) 0.0478(10) Uani 1 1 d . . . . .
H43 H 0.471189 0.804163 -0.103705 0.057 Uiso 1 1 calc R U . . .
C147 C 0.6387(3) 0.9115(2) 0.39300(16) 0.0491(10) Uani 1 1 d . . . . .
H14D H 0.611814 0.930582 0.365683 0.074 Uiso 1 1 calc R U . . .
H14E H 0.690729 0.883516 0.380149 0.074 Uiso 1 1 calc R U . . .
H14F H 0.674401 0.956888 0.424007 0.074 Uiso 1 1 calc R U . . .
C63 C 1.3071(3) 0.65637(19) 0.09810(15) 0.0407(8) Uani 1 1 d . . . . .
C51 C 0.6106(3) 0.7781(2) 0.12947(14) 0.0407(8) Uani 1 1 d . . . . .
H51 H 0.579286 0.728672 0.102962 0.049 Uiso 1 1 calc R U . . .
C146 C 0.3714(3) 0.6406(2) 0.34980(13) 0.0368(7) Uani 1 1 d . . . . .
H14G H 0.408503 0.636106 0.319043 0.055 Uiso 1 1 calc R U . . .
H14H H 0.293500 0.628653 0.338852 0.055 Uiso 1 1 calc R U . . .
H14I H 0.383426 0.602790 0.367348 0.055 Uiso 1 1 calc R U . . .
C153 C 0.1710(4) 0.8524(4) 0.3169(2) 0.0768(16) Uani 1 1 d . . . . .
H153 H 0.116601 0.875980 0.328342 0.092 Uiso 1 1 calc R U . . .
C77 C 0.6188(3) 0.4440(2) 0.0999(2) 0.0627(12) Uani 1 1 d . . . . .
H77A H 0.673406 0.437907 0.124032 0.094 Uiso 1 1 calc R U . . .
H77B H 0.601771 0.399879 0.067251 0.094 Uiso 1 1 calc R U . . .
H77C H 0.552880 0.443659 0.115803 0.094 Uiso 1 1 calc R U . . .
C155 C 0.2221(4) 0.7345(4) 0.27969(18) 0.0717(14) Uani 1 1 d . . . . .
H155 H 0.205238 0.678299 0.266786 0.086 Uiso 1 1 calc R U . . .
C67 C 1.3643(3) 0.6023(2) 0.11440(17) 0.0573(12) Uani 1 1 d . . . . .
H67A H 1.318829 0.546846 0.099789 0.086 Uiso 1 1 calc R U . . .
H67B H 1.376858 0.616684 0.152620 0.086 Uiso 1 1 calc R U . . .
H67C H 1.433856 0.608613 0.101267 0.086 Uiso 1 1 calc R U . . .
C150 C 0.3255(4) 0.7850(3) 0.28214(16) 0.0593(12) Uani 1 1 d . . . . .
C151 C 0.3497(4) 0.8646(3) 0.30060(19) 0.0658(13) Uani 1 1 d . . . . .
C152 C 0.2739(5) 0.8994(4) 0.3201(2) 0.0855(17) Uani 1 1 d . . . . .
H152 H 0.292750 0.955386 0.335668 0.103 Uiso 1 1 calc R U . . .
C154 C 0.1451(4) 0.7714(4) 0.2973(2) 0.0808(17) Uani 1 1 d . . . . .
H154 H 0.072861 0.739647 0.295654 0.097 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N3 As2 Cl2 91.07(7) . . ?
N3 As2 N4 167.30(8) . . ?
N4 As2 Cl2 92.76(7) . . ?
C80 As2 Cl2 95.78(8) . . ?
C80 As2 N3 83.82(9) . . ?
C80 As2 N4 83.75(9) . . ?
N1 As1 Cl1 93.25(7) . . ?
N1 As1 N2 167.82(9) . . ?
N2 As1 Cl1 90.88(7) . . ?
C10 As1 Cl1 94.89(8) . . ?
C10 As1 N1 84.31(10) . . ?
C10 As1 N2 83.92(10) . . ?
Cl4 As3 Cl3 94.35(3) . . ?
O1 As3 Cl3 93.23(7) . . ?
O1 As3 Cl4 95.27(7) . . ?
Cl8 As5 Cl7 94.67(3) . . ?
O2 As5 Cl8 93.04(7) . . ?
O2 As5 Cl7 94.93(8) . . ?
Cl6 As4 Cl5 96.13(4) . . ?
O1 As4 Cl5 93.33(7) . . ?
O1 As4 Cl6 94.52(7) . . ?
Cl9 As6 Cl10 95.40(4) . . ?
O2 As6 Cl10 91.42(7) . . ?
O2 As6 Cl9 96.37(8) . . ?
N4 P4 C85 101.88(12) . . ?
N4 P4 C110 115.45(13) . . ?
N4 P4 C120 115.99(12) . . ?
C85 P4 C110 106.87(12) . . ?
C85 P4 C120 110.82(13) . . ?
C120 P4 C110 105.52(12) . . ?
N1 P1 C11 101.16(12) . . ?
N1 P1 C20 114.24(13) . . ?
N1 P1 C30 116.00(13) . . ?
C20 P1 C11 108.49(12) . . ?
C30 P1 C11 111.33(13) . . ?
C30 P1 C20 105.52(13) . . ?
N3 P3 C81 100.54(12) . . ?
N3 P3 C90 117.84(12) . . ?
N3 P3 C100 111.76(13) . . ?
C81 P3 C90 106.29(12) . . ?
C81 P3 C100 112.33(12) . . ?
C100 P3 C90 107.85(13) . . ?
N2 P2 C15 100.85(13) . . ?
N2 P2 C40 118.04(14) . . ?
N2 P2 C50 112.36(14) . . ?
C15 P2 C40 105.95(13) . . ?
C50 P2 C15 112.06(14) . . ?
C50 P2 C40 107.32(14) . . ?
As3 O1 As4 120.68(11) . . ?
P3 N3 As2 118.52(12) . . ?
C130 N3 As2 116.56(16) . . ?
C130 N3 P3 122.43(17) . . ?
As6 O2 As5 121.48(12) . . ?
P4 N4 As2 116.61(11) . . ?
C140 N4 As2 115.46(16) . . ?
C140 N4 P4 125.10(18) . . ?
P1 N1 As1 117.48(12) . . ?
C60 N1 As1 113.74(17) . . ?
C60 N1 P1 125.13(18) . . ?
P2 N2 As1 117.91(13) . . ?
C70 N2 As1 112.92(18) . . ?
C70 N2 P2 126.96(19) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.9(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C84 C85 P4 122.75(19) . . ?
C84 C85 C80 120.8(2) . . ?
C80 C85 P4 116.41(19) . . ?
C84 C83 H83 119.8 . . ?
C84 C83 C82 120.4(3) . . ?
C82 C83 H83 119.8 . . ?
C12 C11 P1 122.4(2) . . ?
C10 C11 P1 116.1(2) . . ?
C10 C11 C12 121.5(2) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C83 C82 H82 120.1 . . ?
C83 C82 C81 119.7(2) . . ?
C81 C82 H82 120.1 . . ?
C25 C20 P1 123.1(2) . . ?
C25 C20 C21 119.1(3) . . ?
C21 C20 P1 117.9(2) . . ?
C120 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
C122 C121 C120 120.0(3) . . ?
C115 C110 P4 123.0(2) . . ?
C111 C110 P4 117.4(2) . . ?
C111 C110 C115 119.6(2) . . ?
C11 C10 As1 120.81(19) . . ?
C11 C10 C15 118.7(3) . . ?
C15 C10 As1 120.4(2) . . ?
C85 C80 As2 121.10(18) . . ?
C81 C80 As2 120.89(19) . . ?
C81 C80 C85 118.0(2) . . ?
C82 C81 P3 122.71(19) . . ?
C82 C81 C80 121.1(2) . . ?
C80 C81 P3 116.19(19) . . ?
C121 C120 P4 123.7(2) . . ?
C121 C120 C125 119.6(3) . . ?
C125 C120 P4 116.7(2) . . ?
C10 C15 P2 116.8(2) . . ?
C14 C15 P2 123.1(2) . . ?
C14 C15 C10 120.1(3) . . ?
C110 C115 H115 120.3 . . ?
C114 C115 C110 119.5(3) . . ?
C114 C115 H115 120.3 . . ?
C100 C101 H101 120.4 . . ?
C102 C101 H101 120.4 . . ?
C102 C101 C100 119.3(3) . . ?
C31 C30 P1 123.3(2) . . ?
C31 C30 C35 120.0(3) . . ?
C35 C30 P1 116.7(2) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C132 C133 C134 118.5(3) . . ?
C132 C133 C137 121.4(3) . . ?
C134 C133 C137 120.1(3) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 C110 120.3(3) . . ?
C112 C111 H111 119.8 . . ?
C91 C90 P3 122.5(2) . . ?
C91 C90 C95 119.6(3) . . ?
C95 C90 P3 117.8(2) . . ?
C140 C145 C148 122.5(2) . . ?
C140 C145 C144 118.8(3) . . ?
C144 C145 C148 118.8(3) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 C115 120.5(3) . . ?
C113 C114 H114 119.8 . . ?
C45 C40 P2 122.9(3) . . ?
C45 C40 C41 118.6(3) . . ?
C41 C40 P2 118.5(2) . . ?
C101 C100 P3 120.1(2) . . ?
C105 C100 P3 119.7(2) . . ?
C105 C100 C101 119.7(3) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C60 C65 C68 123.3(3) . . ?
C64 C65 C68 118.7(3) . . ?
C64 C65 C60 118.0(3) . . ?
C120 C125 H125 120.2 . . ?
C124 C125 C120 119.6(3) . . ?
C124 C125 H125 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0(3) . . ?
C113 C112 H112 120.0 . . ?
C90 C91 H91 120.1 . . ?
C90 C91 C92 119.8(3) . . ?
C92 C91 H91 120.1 . . ?
C134 C135 C138 118.9(3) . . ?
C134 C135 C130 118.4(3) . . ?
C130 C135 C138 122.7(2) . . ?
C133 C132 H132 118.7 . . ?
C133 C132 C131 122.7(3) . . ?
C131 C132 H132 118.7 . . ?
C145 C148 H14A 109.5 . . ?
C145 C148 H14B 109.5 . . ?
C145 C148 H14C 109.5 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C100 C105 H105 120.1 . . ?
C104 C105 C100 119.9(3) . . ?
C104 C105 H105 120.1 . . ?
C124 C123 H123 119.7 . . ?
C124 C123 C122 120.5(3) . . ?
C122 C123 H123 119.7 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C141 C142 H142 118.7 . . ?
C143 C142 H142 118.7 . . ?
C143 C142 C141 122.7(3) . . ?
C142 C141 C140 118.7(3) . . ?
C142 C141 C146 119.5(3) . . ?
C140 C141 C146 121.8(3) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 C30 119.7(3) . . ?
C34 C35 H35 120.1 . . ?
C132 C131 C130 118.3(3) . . ?
C132 C131 C136 120.1(3) . . ?
C130 C131 C136 121.6(3) . . ?
C133 C134 C135 121.9(3) . . ?
C133 C134 H134 119.1 . . ?
C135 C134 H134 119.1 . . ?
C135 C138 H13A 109.5 . . ?
C135 C138 H13B 109.5 . . ?
C135 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C50 119.8(3) . . ?
C50 C55 H55 120.1 . . ?
C114 C113 C112 120.1(3) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C125 C124 H124 119.8 . . ?
C123 C124 C125 120.4(3) . . ?
C123 C124 H124 119.8 . . ?
C135 C130 N3 119.6(2) . . ?
C135 C130 C131 120.2(2) . . ?
C131 C130 N3 120.2(3) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 C101 120.7(3) . . ?
C103 C102 H102 119.7 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C60 N1 119.6(3) . . ?
C65 C60 C61 120.1(3) . . ?
C61 C60 N1 120.1(3) . . ?
C145 C140 N4 119.7(3) . . ?
C145 C140 C141 119.9(3) . . ?
C141 C140 N4 120.3(3) . . ?
C121 C122 C123 119.8(3) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 H122 120.1 . . ?
C131 C136 H13D 109.5 . . ?
C131 C136 H13E 109.5 . . ?
C131 C136 H13F 109.5 . . ?
H13D C136 H13E 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0(3) . . ?
C104 C103 H103 120.0 . . ?
C70 C75 C78 122.4(3) . . ?
C74 C75 C70 118.6(3) . . ?
C74 C75 C78 119.0(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C90 C95 H95 119.9 . . ?
C94 C95 C90 120.3(3) . . ?
C94 C95 H95 119.9 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C75 C70 N2 120.2(3) . . ?
C75 C70 C71 120.2(3) . . ?
C71 C70 N2 119.5(3) . . ?
C92 C93 H93 119.9 . . ?
C92 C93 C94 120.3(3) . . ?
C94 C93 H93 119.9 . . ?
C133 C137 H13G 109.5 . . ?
C133 C137 H13H 109.5 . . ?
C133 C137 H13I 109.5 . . ?
H13G C137 H13H 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C105 C104 C103 120.4(3) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C142 C143 C144 117.7(3) . . ?
C142 C143 C147 120.5(3) . . ?
C144 C143 C147 121.9(3) . . ?
C70 C71 C76 120.5(3) . . ?
C72 C71 C70 118.4(3) . . ?
C72 C71 C76 121.1(3) . . ?
C75 C74 H74 118.9 . . ?
C75 C74 C73 122.2(4) . . ?
C73 C74 H74 118.9 . . ?
C55 C50 P2 121.7(2) . . ?
C55 C50 C51 119.4(3) . . ?
C51 C50 P2 118.6(2) . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C60 C61 C66 121.9(3) . . ?
C62 C61 C60 119.0(3) . . ?
C62 C61 C66 119.1(3) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.3(3) . . ?
C93 C92 H92 119.8 . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(3) . . ?
C63 C62 H62 119.2 . . ?
C95 C94 H94 120.2 . . ?
C93 C94 C95 119.6(3) . . ?
C93 C94 H94 120.2 . . ?
C65 C64 H64 118.6 . . ?
C63 C64 C65 122.8(3) . . ?
C63 C64 H64 118.6 . . ?
C145 C144 H144 118.9 . . ?
C143 C144 C145 122.3(3) . . ?
C143 C144 H144 118.9 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.7 . . ?
C74 C73 C77 120.2(4) . . ?
C72 C73 C74 118.1(3) . . ?
C72 C73 C77 121.7(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.6(3) . . ?
C52 C53 H53 119.7 . . ?
C53 C52 H52 119.8 . . ?
C53 C52 C51 120.5(3) . . ?
C51 C52 H52 119.8 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C71 C72 H72 118.8 . . ?
C73 C72 C71 122.5(3) . . ?
C73 C72 H72 118.8 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C143 C147 H14D 109.5 . . ?
C143 C147 H14E 109.5 . . ?
C143 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C62 C63 C67 120.1(3) . . ?
C64 C63 C62 118.4(3) . . ?
C64 C63 C67 121.4(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.5(3) . . ?
C52 C51 H51 120.2 . . ?
C141 C146 H14G 109.5 . . ?
C141 C146 H14H 109.5 . . ?
C141 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C152 C153 H153 119.6 . . ?
C152 C153 C154 120.8(5) . . ?
C154 C153 H153 119.6 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C150 C155 H155 122.0 . . ?
C154 C155 H155 122.0 . . ?
C154 C155 C150 116.0(5) . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
F1 C150 C155 118.6(5) . . ?
C151 C150 F1 119.2(4) . . ?
C151 C150 C155 122.1(4) . . ?
F2 C151 C150 119.0(4) . . ?
F2 C151 C152 119.9(5) . . ?
C150 C151 C152 120.9(5) . . ?
C153 C152 C151 118.7(6) . . ?
C153 C152 H152 120.7 . . ?
C151 C152 H152 120.7 . . ?
C153 C154 C155 121.4(5) . . ?
C153 C154 H154 119.3 . . ?
C155 C154 H154 119.3 . . ?
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
As2 Cl2 2.2234(8) . ?
As2 N3 2.104(2) . ?
As2 N4 2.172(2) . ?
As2 C80 1.963(3) . ?
As1 Cl1 2.2231(8) . ?
As1 N1 2.114(2) . ?
As1 N2 2.133(2) . ?
As1 C10 1.967(3) . ?
As3 Cl3 2.2322(7) . ?
As3 Cl4 2.2296(8) . ?
As3 O1 1.772(2) . ?
As5 Cl8 2.2191(8) . ?
As5 Cl7 2.2300(8) . ?
As5 O2 1.773(2) . ?
As4 Cl5 2.2460(9) . ?
As4 Cl6 2.2246(9) . ?
As4 O1 1.778(2) . ?
As6 Cl10 2.2550(9) . ?
As6 Cl9 2.2078(10) . ?
As6 O2 1.768(2) . ?
P4 N4 1.600(2) . ?
P4 C85 1.790(3) . ?
P4 C110 1.811(3) . ?
P4 C120 1.793(3) . ?
P1 N1 1.606(2) . ?
P1 C11 1.800(3) . ?
P1 C20 1.796(3) . ?
P1 C30 1.793(3) . ?
P3 N3 1.603(2) . ?
P3 C81 1.790(3) . ?
P3 C90 1.810(3) . ?
P3 C100 1.791(3) . ?
P2 N2 1.598(3) . ?
P2 C15 1.792(3) . ?
P2 C40 1.805(3) . ?
P2 C50 1.792(3) . ?
N3 C130 1.441(3) . ?
N4 C140 1.449(3) . ?
N1 C60 1.442(3) . ?
N2 C70 1.430(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.392(4) . ?
C84 C83 1.384(4) . ?
F1 C150 1.362(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.392(4) . ?
C13 C14 1.380(4) . ?
C85 C80 1.411(3) . ?
C83 H83 0.9500 . ?
C83 C82 1.388(4) . ?
C11 C12 1.395(4) . ?
C11 C10 1.390(4) . ?
C12 H12 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.396(4) . ?
C20 C25 1.399(4) . ?
C20 C21 1.403(4) . ?
C121 H121 0.9500 . ?
C121 C120 1.395(4) . ?
C121 C122 1.381(4) . ?
C110 C115 1.399(4) . ?
C110 C111 1.398(4) . ?
C10 C15 1.401(4) . ?
C80 C81 1.397(3) . ?
C120 C125 1.403(4) . ?
C15 C14 1.400(4) . ?
C115 H115 0.9500 . ?
C115 C114 1.395(4) . ?
C101 H101 0.9500 . ?
C101 C100 1.401(4) . ?
C101 C102 1.394(4) . ?
C30 C31 1.387(4) . ?
C30 C35 1.399(4) . ?
C14 H14 0.9500 . ?
C133 C132 1.371(4) . ?
C133 C134 1.384(4) . ?
C133 C137 1.513(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.385(4) . ?
C90 C91 1.389(4) . ?
C90 C95 1.391(4) . ?
C145 C148 1.499(4) . ?
C145 C140 1.394(4) . ?
C145 C144 1.395(4) . ?
C114 H114 0.9500 . ?
C114 C113 1.383(4) . ?
C40 C45 1.389(4) . ?
C40 C41 1.391(4) . ?
C100 C105 1.400(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C65 C68 1.500(4) . ?
C65 C60 1.404(4) . ?
C65 C64 1.396(4) . ?
C125 H125 0.9500 . ?
C125 C124 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C112 H112 0.9500 . ?
C112 C113 1.391(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.393(4) . ?
C135 C134 1.399(4) . ?
C135 C138 1.499(4) . ?
C135 C130 1.408(4) . ?
C132 H132 0.9500 . ?
C132 C131 1.390(4) . ?
C148 H14A 0.9800 . ?
C148 H14B 0.9800 . ?
C148 H14C 0.9800 . ?
F2 C151 1.328(5) . ?
C105 H105 0.9500 . ?
C105 C104 1.384(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.372(5) . ?
C123 C122 1.391(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(4) . ?
C142 H142 0.9500 . ?
C142 C141 1.384(4) . ?
C142 C143 1.378(5) . ?
C141 C140 1.409(4) . ?
C141 C146 1.507(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(4) . ?
C131 C130 1.409(4) . ?
C131 C136 1.509(4) . ?
C134 H134 0.9500 . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.387(4) . ?
C55 C50 1.388(4) . ?
C113 H113 0.9500 . ?
C124 H124 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.379(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C60 C61 1.405(4) . ?
C122 H122 0.9500 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C103 H103 0.9500 . ?
C103 C104 1.387(4) . ?
C75 C70 1.395(4) . ?
C75 C74 1.393(5) . ?
C75 C78 1.515(5) . ?
C23 H23 0.9500 . ?
C95 H95 0.9500 . ?
C95 C94 1.390(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.381(5) . ?
C70 C71 1.413(4) . ?
C93 H93 0.9500 . ?
C93 C92 1.373(5) . ?
C93 C94 1.389(4) . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C104 H104 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C71 1.513(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.373(5) . ?
C143 C144 1.384(5) . ?
C143 C147 1.515(4) . ?
C71 C72 1.398(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.395(5) . ?
C50 C51 1.407(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(5) . ?
C33 C32 1.385(5) . ?
C34 H34 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C61 C62 1.391(4) . ?
C61 C66 1.496(4) . ?
C92 H92 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.387(5) . ?
C94 H94 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.367(5) . ?
C144 H144 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.369(5) . ?
C73 C72 1.365(5) . ?
C73 C77 1.521(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.369(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.379(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(5) . ?
C32 H32 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C72 H72 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C43 H43 0.9500 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C63 C67 1.525(4) . ?
C51 H51 0.9500 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C153 H153 0.9500 . ?
C153 C152 1.360(7) . ?
C153 C154 1.369(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C155 H155 0.9500 . ?
C155 C150 1.394(6) . ?
C155 C154 1.389(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C150 C151 1.345(7) . ?
C151 C152 1.370(6) . ?
C152 H152 0.9500 . ?
C154 H154 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
As2 N3 C130 C135 -69.9(3) . . . . ?
As2 N3 C130 C131 110.4(2) . . . . ?
As2 N4 C140 C145 73.3(3) . . . . ?
As2 N4 C140 C141 -102.5(3) . . . . ?
As2 C80 C81 P3 0.1(3) . . . . ?
As2 C80 C81 C82 179.9(2) . . . . ?
As1 N1 C60 C65 -76.4(3) . . . . ?
As1 N1 C60 C61 99.4(3) . . . . ?
As1 N2 C70 C75 69.0(3) . . . . ?
As1 N2 C70 C71 -106.5(3) . . . . ?
As1 C10 C15 P2 1.3(3) . . . . ?
As1 C10 C15 C14 -177.6(2) . . . . ?
Cl3 As3 O1 As4 -147.21(12) . . . . ?
P4 N4 C140 C145 -86.9(3) . . . . ?
P4 N4 C140 C141 97.2(3) . . . . ?
P4 C85 C80 As2 0.6(3) . . . . ?
P4 C85 C80 C81 179.6(2) . . . . ?
P4 C110 C115 C114 -179.3(2) . . . . ?
P4 C110 C111 C112 179.8(2) . . . . ?
P4 C120 C125 C124 -179.6(2) . . . . ?
P1 N1 C60 C65 81.4(3) . . . . ?
P1 N1 C60 C61 -102.8(3) . . . . ?
P1 C11 C12 C13 -178.5(2) . . . . ?
P1 C11 C10 As1 -3.0(3) . . . . ?
P1 C11 C10 C15 179.3(2) . . . . ?
P1 C20 C25 C24 177.9(2) . . . . ?
P1 C20 C21 C22 -178.7(2) . . . . ?
P1 C30 C31 C32 -179.7(2) . . . . ?
P1 C30 C35 C34 -178.9(2) . . . . ?
Cl8 As5 O2 As6 -151.72(14) . . . . ?
Cl4 As3 O1 As4 118.12(12) . . . . ?
P3 N3 C130 C135 91.9(3) . . . . ?
P3 N3 C130 C131 -87.8(3) . . . . ?
P3 C90 C91 C92 -178.0(2) . . . . ?
P3 C90 C95 C94 177.5(2) . . . . ?
P3 C100 C105 C104 -171.0(2) . . . . ?
P2 N2 C70 C75 -93.6(3) . . . . ?
P2 N2 C70 C71 90.9(3) . . . . ?
P2 C15 C14 C13 -179.8(2) . . . . ?
P2 C40 C45 C44 178.3(3) . . . . ?
P2 C40 C41 C42 -179.0(3) . . . . ?
P2 C50 C51 C52 173.0(3) . . . . ?
Cl7 As5 O2 As6 113.32(14) . . . . ?
Cl5 As4 O1 As3 149.32(12) . . . . ?
Cl10 As6 O2 As5 156.14(14) . . . . ?
Cl6 As4 O1 As3 -114.26(12) . . . . ?
Cl9 As6 O2 As5 -108.26(14) . . . . ?
N3 P3 C81 C82 179.0(2) . . . . ?
N3 P3 C81 C80 -1.1(2) . . . . ?
N3 P3 C90 C91 -121.1(2) . . . . ?
N3 P3 C90 C95 61.1(3) . . . . ?
N3 P3 C100 C101 -110.2(2) . . . . ?
N3 P3 C100 C105 62.1(3) . . . . ?
N4 P4 C85 C84 -176.5(2) . . . . ?
N4 P4 C85 C80 2.9(2) . . . . ?
N4 P4 C110 C115 143.0(2) . . . . ?
N4 P4 C110 C111 -38.5(2) . . . . ?
N4 P4 C120 C121 114.1(2) . . . . ?
N4 P4 C120 C125 -65.1(2) . . . . ?
N1 P1 C11 C12 179.3(2) . . . . ?
N1 P1 C11 C10 0.0(2) . . . . ?
N1 P1 C20 C25 -142.4(2) . . . . ?
N1 P1 C20 C21 36.9(2) . . . . ?
N1 P1 C30 C31 -117.3(2) . . . . ?
N1 P1 C30 C35 61.1(3) . . . . ?
N1 C60 C61 C62 -179.2(3) . . . . ?
N1 C60 C61 C66 -2.1(4) . . . . ?
N2 P2 C15 C10 0.3(2) . . . . ?
N2 P2 C15 C14 179.2(2) . . . . ?
N2 P2 C40 C45 119.5(3) . . . . ?
N2 P2 C40 C41 -62.3(3) . . . . ?
N2 P2 C50 C55 116.6(3) . . . . ?
N2 P2 C50 C51 -57.2(3) . . . . ?
N2 C70 C71 C76 -4.1(4) . . . . ?
N2 C70 C71 C72 175.4(3) . . . . ?
C84 C85 C80 As2 -180.0(2) . . . . ?
C84 C85 C80 C81 -0.9(4) . . . . ?
C84 C83 C82 C81 -2.3(4) . . . . ?
F1 C150 C151 F2 -4.0(7) . . . . ?
F1 C150 C151 C152 -179.3(4) . . . . ?
C85 P4 N4 As2 -4.92(16) . . . . ?
C85 P4 N4 C140 155.1(2) . . . . ?
C85 P4 C110 C115 -104.5(2) . . . . ?
C85 P4 C110 C111 74.0(2) . . . . ?
C85 P4 C120 C121 -1.4(3) . . . . ?
C85 P4 C120 C125 179.4(2) . . . . ?
C85 C84 C83 C82 2.3(4) . . . . ?
C85 C80 C81 P3 -178.98(19) . . . . ?
C85 C80 C81 C82 0.9(4) . . . . ?
C83 C84 C85 P4 178.8(2) . . . . ?
C83 C84 C85 C80 -0.7(4) . . . . ?
C83 C82 C81 P3 -179.5(2) . . . . ?
C83 C82 C81 C80 0.7(4) . . . . ?
C11 P1 N1 As1 2.73(16) . . . . ?
C11 P1 N1 C60 -154.3(2) . . . . ?
C11 P1 C20 C25 105.6(2) . . . . ?
C11 P1 C20 C21 -75.1(2) . . . . ?
C11 P1 C30 C31 -2.3(3) . . . . ?
C11 P1 C30 C35 176.0(2) . . . . ?
C11 C10 C15 P2 179.00(19) . . . . ?
C11 C10 C15 C14 0.1(4) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C12 C11 C10 As1 177.7(2) . . . . ?
C12 C11 C10 C15 0.0(4) . . . . ?
C20 P1 N1 As1 -113.59(14) . . . . ?
C20 P1 N1 C60 89.4(2) . . . . ?
C20 P1 C11 C12 -60.2(3) . . . . ?
C20 P1 C11 C10 120.4(2) . . . . ?
C20 P1 C30 C31 115.2(2) . . . . ?
C20 P1 C30 C35 -66.5(2) . . . . ?
C20 C25 C24 C23 0.7(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C121 C120 C125 C124 1.1(4) . . . . ?
C110 P4 N4 As2 110.45(14) . . . . ?
C110 P4 N4 C140 -89.5(3) . . . . ?
C110 P4 C85 C84 62.0(3) . . . . ?
C110 P4 C85 C80 -118.6(2) . . . . ?
C110 P4 C120 C121 -116.7(2) . . . . ?
C110 P4 C120 C125 64.1(2) . . . . ?
C110 C115 C114 C113 -0.9(4) . . . . ?
C110 C111 C112 C113 -0.4(4) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C10 C15 C14 C13 -1.0(4) . . . . ?
C81 P3 N3 As2 1.70(16) . . . . ?
C81 P3 N3 C130 -159.8(2) . . . . ?
C81 P3 C90 C91 127.2(2) . . . . ?
C81 P3 C90 C95 -50.6(2) . . . . ?
C81 P3 C100 C101 2.0(3) . . . . ?
C81 P3 C100 C105 174.2(2) . . . . ?
C120 P4 N4 As2 -125.36(14) . . . . ?
C120 P4 N4 C140 34.6(3) . . . . ?
C120 P4 C85 C84 -52.5(3) . . . . ?
C120 P4 C85 C80 126.9(2) . . . . ?
C120 P4 C110 C115 13.5(3) . . . . ?
C120 P4 C110 C111 -168.0(2) . . . . ?
C120 C121 C122 C123 1.1(4) . . . . ?
C120 C125 C124 C123 0.7(4) . . . . ?
C15 P2 N2 As1 -1.68(17) . . . . ?
C15 P2 N2 C70 160.2(3) . . . . ?
C15 P2 C40 C45 -128.5(3) . . . . ?
C15 P2 C40 C41 49.7(3) . . . . ?
C15 P2 C50 C55 3.8(3) . . . . ?
C15 P2 C50 C51 -169.9(3) . . . . ?
C115 C110 C111 C112 -1.6(4) . . . . ?
C115 C114 C113 C112 -1.1(4) . . . . ?
C101 C100 C105 C104 1.2(4) . . . . ?
C101 C102 C103 C104 1.1(5) . . . . ?
C30 P1 N1 As1 123.32(14) . . . . ?
C30 P1 N1 C60 -33.7(3) . . . . ?
C30 P1 C11 C12 55.5(3) . . . . ?
C30 P1 C11 C10 -123.9(2) . . . . ?
C30 P1 C20 C25 -13.8(3) . . . . ?
C30 P1 C20 C21 165.5(2) . . . . ?
C30 C31 C32 C33 -1.9(5) . . . . ?
C30 C35 C34 C33 -1.0(5) . . . . ?
C14 C13 C12 C11 -1.7(4) . . . . ?
C133 C132 C131 C130 -0.4(4) . . . . ?
C133 C132 C131 C136 179.4(3) . . . . ?
C111 C110 C115 C114 2.2(4) . . . . ?
C111 C112 C113 C114 1.8(4) . . . . ?
C90 P3 N3 As2 -113.19(15) . . . . ?
C90 P3 N3 C130 85.3(2) . . . . ?
C90 P3 C81 C82 -57.7(3) . . . . ?
C90 P3 C81 C80 122.2(2) . . . . ?
C90 P3 C100 C101 118.8(2) . . . . ?
C90 P3 C100 C105 -69.0(2) . . . . ?
C90 C91 C92 C93 0.3(5) . . . . ?
C90 C95 C94 C93 0.8(5) . . . . ?
C40 P2 N2 As1 113.11(16) . . . . ?
C40 P2 N2 C70 -85.1(3) . . . . ?
C40 P2 C15 C10 -123.2(2) . . . . ?
C40 P2 C15 C14 55.7(3) . . . . ?
C40 P2 C50 C55 -112.1(3) . . . . ?
C40 P2 C50 C51 74.2(3) . . . . ?
C40 C45 C44 C43 0.9(6) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C100 P3 N3 As2 121.07(14) . . . . ?
C100 P3 N3 C130 -40.4(3) . . . . ?
C100 P3 C81 C82 60.1(3) . . . . ?
C100 P3 C81 C80 -120.1(2) . . . . ?
C100 P3 C90 C91 6.6(3) . . . . ?
C100 P3 C90 C95 -171.2(2) . . . . ?
C100 C101 C102 C103 -0.1(4) . . . . ?
C100 C105 C104 C103 -0.2(4) . . . . ?
C25 C20 C21 C22 0.6(4) . . . . ?
C25 C24 C23 C22 0.9(4) . . . . ?
C21 C20 C25 C24 -1.5(4) . . . . ?
C21 C22 C23 C24 -1.8(4) . . . . ?
C65 C60 C61 C62 -3.4(4) . . . . ?
C65 C60 C61 C66 173.6(3) . . . . ?
C65 C64 C63 C62 -2.1(5) . . . . ?
C65 C64 C63 C67 -178.1(3) . . . . ?
C91 C90 C95 C94 -0.4(4) . . . . ?
C132 C133 C134 C135 -0.8(4) . . . . ?
C132 C131 C130 N3 178.7(2) . . . . ?
C132 C131 C130 C135 -1.0(4) . . . . ?
C148 C145 C140 N4 3.7(4) . . . . ?
C148 C145 C140 C141 179.5(3) . . . . ?
C148 C145 C144 C143 179.5(3) . . . . ?
F2 C151 C152 C153 179.7(5) . . . . ?
C31 C30 C35 C34 -0.5(4) . . . . ?
C142 C141 C140 N4 178.2(2) . . . . ?
C142 C141 C140 C145 2.4(4) . . . . ?
C142 C143 C144 C145 -0.3(5) . . . . ?
C141 C142 C143 C144 1.4(5) . . . . ?
C141 C142 C143 C147 -177.4(3) . . . . ?
C35 C30 C31 C32 2.0(4) . . . . ?
C134 C133 C132 C131 1.3(5) . . . . ?
C134 C135 C130 N3 -178.2(2) . . . . ?
C134 C135 C130 C131 1.5(4) . . . . ?
C138 C135 C134 C133 179.5(3) . . . . ?
C138 C135 C130 N3 1.7(4) . . . . ?
C138 C135 C130 C131 -178.5(3) . . . . ?
C55 C54 C53 C52 -1.0(5) . . . . ?
C55 C50 C51 C52 -0.8(5) . . . . ?
C124 C123 C122 C121 0.7(5) . . . . ?
C130 C135 C134 C133 -0.6(4) . . . . ?
C102 C101 C100 P3 171.1(2) . . . . ?
C102 C101 C100 C105 -1.1(4) . . . . ?
C102 C103 C104 C105 -1.0(5) . . . . ?
C68 C65 C60 N1 -1.1(4) . . . . ?
C68 C65 C60 C61 -176.9(3) . . . . ?
C68 C65 C64 C63 179.7(3) . . . . ?
C60 C65 C64 C63 0.6(5) . . . . ?
C60 C61 C62 C63 1.9(5) . . . . ?
C140 C145 C144 C143 0.2(4) . . . . ?
C122 C121 C120 P4 178.8(2) . . . . ?
C122 C121 C120 C125 -2.0(4) . . . . ?
C122 C123 C124 C125 -1.6(5) . . . . ?
C136 C131 C130 N3 -1.1(4) . . . . ?
C136 C131 C130 C135 179.1(3) . . . . ?
C75 C70 C71 C76 -179.6(3) . . . . ?
C75 C70 C71 C72 -0.1(4) . . . . ?
C75 C74 C73 C72 -0.6(6) . . . . ?
C75 C74 C73 C77 179.1(3) . . . . ?
C95 C90 C91 C92 -0.2(4) . . . . ?
C45 C40 C41 C42 -0.7(5) . . . . ?
C45 C44 C43 C42 -1.4(6) . . . . ?
C70 C75 C74 C73 -0.5(5) . . . . ?
C70 C71 C72 C73 -1.1(5) . . . . ?
C137 C133 C132 C131 -178.3(3) . . . . ?
C137 C133 C134 C135 178.8(3) . . . . ?
C76 C71 C72 C73 178.4(3) . . . . ?
C54 C55 C50 P2 -172.9(2) . . . . ?
C54 C55 C50 C51 0.8(5) . . . . ?
C54 C53 C52 C51 0.9(6) . . . . ?
C143 C142 C141 C140 -2.5(4) . . . . ?
C143 C142 C141 C146 175.8(3) . . . . ?
C74 C75 C70 N2 -174.6(3) . . . . ?
C74 C75 C70 C71 0.8(5) . . . . ?
C74 C73 C72 C71 1.4(5) . . . . ?
C50 P2 N2 As1 -121.17(15) . . . . ?
C50 P2 N2 C70 40.7(3) . . . . ?
C50 P2 C15 C10 120.1(2) . . . . ?
C50 P2 C15 C14 -61.1(3) . . . . ?
C50 P2 C40 C45 -8.6(3) . . . . ?
C50 P2 C40 C41 169.5(3) . . . . ?
C50 C55 C54 C53 0.1(5) . . . . ?
C34 C33 C32 C31 0.4(5) . . . . ?
C41 C40 C45 C44 0.1(5) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C61 C62 C63 C64 0.8(5) . . . . ?
C61 C62 C63 C67 176.8(3) . . . . ?
C92 C93 C94 C95 -0.7(5) . . . . ?
C94 C93 C92 C91 0.2(5) . . . . ?
C64 C65 C60 N1 178.0(3) . . . . ?
C64 C65 C60 C61 2.2(4) . . . . ?
C144 C145 C140 N4 -177.1(2) . . . . ?
C144 C145 C140 C141 -1.3(4) . . . . ?
C53 C52 C51 C50 0.0(6) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C66 C61 C62 C63 -175.2(3) . . . . ?
C78 C75 C70 N2 5.5(5) . . . . ?
C78 C75 C70 C71 -179.1(3) . . . . ?
C78 C75 C74 C73 179.4(3) . . . . ?
C147 C143 C144 C145 178.5(3) . . . . ?
C146 C141 C140 N4 0.0(4) . . . . ?
C146 C141 C140 C145 -175.8(3) . . . . ?
C77 C73 C72 C71 -178.2(3) . . . . ?
C155 C150 C151 F2 178.3(4) . . . . ?
C155 C150 C151 C152 3.0(7) . . . . ?
C150 C155 C154 C153 -1.5(7) . . . . ?
C150 C151 C152 C153 -5.0(8) . . . . ?
C152 C153 C154 C155 -0.5(8) . . . . ?
C154 C153 C152 C151 3.8(8) . . . . ?
C154 C155 C150 F1 -177.4(4) . . . . ?
C154 C155 C150 C151 0.3(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.956 0.500 0.000 977.5 234.4 '4 C6H4F2'
2 0.409 0.028 0.410 48.8 1.4 ?
3 0.591 0.972 0.590 48.8 1.4 ?
