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#$Date: 2024-02-04 14:15:01 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714744.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_7714744
loop_
_publ_author_name
'Galimova, Milyausha F.'
'Zueva, Ekaterina M.'
'Petrova, Maria M.'
'Dobrynin, Alexey B.'
'Kolesnikov, Ilya E.'
'Musina, Elvira I.'
'Musin, Rustem R.'
'Karasik, Andrey A.'
'Sinyashin, Oleg G.'
_publ_section_title
;
 Design of luminescent complexes with different
 Cu₄I₄ cores based on pyridyl phenoxarsines.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1087
_journal_page_last               1098
_journal_paper_doi               10.1039/d3dt03273f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C56 H45 As3 Cu4 I4 N4 O6'
_chemical_formula_weight         1856.48
_chemical_name_systematic
'Tetra-μ3-iodo-tetrakis[(η1-As)-2-methoxy-6-(10H-phenoxarsinin-10-yl)pyridine]-tetracopper (I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-10 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.356(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9973(18)
_cell_length_b                   16.6381(12)
_cell_length_c                   17.2785(13)
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.30
_cell_volume                     5966.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            236865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         1.569
_exptl_absorpt_coefficient_mu    5.179
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3536
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.776
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         18284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0002P)²+370.1436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16037
_reflns_number_total             18284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03273f2.cif
_cod_data_source_block           Mliya104_0ma
_cod_depositor_comments
'Adding full bibliography for 7714737--7714744.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714744
_shelx_shelxl_version_number     2014/7
_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'
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 0.20548(6) 0.51927(7) 0.42409(7) 0.0155(2) Uani 1 1 d . . . . .
As2 As 0.17217(5) 0.51200(6) 0.77240(7) 0.0133(2) Uani 1 1 d . . . . .
As3 As 0.46362(5) 0.49562(6) 0.75657(7) 0.0140(2) Uani 1 1 d . . . . .
C1 C 0.1236(6) 0.5734(7) 0.3982(7) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.1055(6) 0.6101(7) 0.4605(8) 0.020(2) Uani 1 1 d . . . . .
H2 H 0.1330 0.6061 0.5159 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0481(6) 0.6519(7) 0.4419(8) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.0363 0.6771 0.4841 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0083(6) 0.6568(8) 0.3615(9) 0.029(3) Uani 1 1 d . . . . .
H4 H -0.0310 0.6857 0.3491 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0240(6) 0.6207(8) 0.2976(9) 0.028(3) Uani 1 1 d . . . . .
H5 H -0.0031 0.6262 0.2422 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0815(6) 0.5756(7) 0.3184(9) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.1288(6) 0.4712(7) 0.2602(7) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.1134(7) 0.4244(8) 0.1893(9) 0.028(3) Uani 1 1 d . . . . .
H8 H 0.0781 0.4383 0.1422 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1507(8) 0.3572(8) 0.1889(10) 0.034(3) Uani 1 1 d . . . . .
H9 H 0.1393 0.3240 0.1415 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2034(7) 0.3374(8) 0.2551(8) 0.026(3) Uani 1 1 d . . . . .
H10 H 0.2296 0.2926 0.2530 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2177(6) 0.3847(7) 0.3253(7) 0.018(2) Uani 1 1 d . . . . .
H11 H 0.2528 0.3698 0.3724 0.021 Uiso 1 1 calc R U . . .
C12 C 0.1824(6) 0.4526(7) 0.3291(7) 0.019(2) Uani 1 1 d . . . . .
C13 C 0.2570(6) 0.6004(7) 0.3919(7) 0.018(2) Uani 1 1 d . . . . .
C14 C 0.3195(7) 0.6131(8) 0.4395(9) 0.027(3) Uani 1 1 d . . . . .
H14 H 0.3387 0.5832 0.4883 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3549(7) 0.6726(8) 0.4134(9) 0.027(3) Uani 1 1 d . . . . .
H15 H 0.3990 0.6824 0.4437 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3246(8) 0.7150(8) 0.3444(9) 0.032(3) Uani 1 1 d . . . . .
H16 H 0.3466 0.7556 0.3255 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2611(7) 0.6977(7) 0.3025(8) 0.025(3) Uani 1 1 d . . . . .
C18 C 0.1684(9) 0.7221(10) 0.1885(9) 0.042(4) Uani 1 1 d . . . . .
H18A H 0.1676 0.6725 0.1576 0.062 Uiso 1 1 calc R U . . .
H18B H 0.1494 0.7660 0.1503 0.062 Uiso 1 1 calc R U . . .
H18C H 0.1435 0.7143 0.2256 0.062 Uiso 1 1 calc R U . . .
C21 C 0.0914(5) 0.5622(7) 0.7148(7) 0.017(2) Uani 1 1 d . . . . .
C22 C 0.0559(6) 0.5378(7) 0.6349(7) 0.019(2) Uani 1 1 d . . . . .
H22 H 0.0737 0.4992 0.6079 0.023 Uiso 1 1 calc R U . . .
C23 C -0.0039(6) 0.5689(8) 0.5952(7) 0.021(2) Uani 1 1 d . . . . .
H23 H -0.0267 0.5527 0.5406 0.025 Uiso 1 1 calc R U . . .
C24 C -0.0314(6) 0.6232(8) 0.6335(8) 0.023(2) Uani 1 1 d . . . . .
H24 H -0.0738 0.6425 0.6064 0.028 Uiso 1 1 calc R U . . .
C25 C 0.0029(6) 0.6499(8) 0.7117(8) 0.025(2) Uani 1 1 d . . . . .
H25 H -0.0155 0.6885 0.7378 0.030 Uiso 1 1 calc R U . . .
C26 C 0.0639(6) 0.6203(6) 0.7518(7) 0.018(2) Uani 1 1 d . . . . .
C27 C 0.1589(6) 0.6471(7) 0.8704(7) 0.020(2) Uani 1 1 d . . . . .
C28 C 0.1795(6) 0.7014(8) 0.9346(7) 0.025(3) Uani 1 1 d . . . . .
H28 H 0.1498 0.7373 0.9457 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2441(7) 0.7027(8) 0.9823(8) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.2584 0.7395 1.0268 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2883(6) 0.6512(8) 0.9664(8) 0.025(2) Uani 1 1 d . . . . .
H30 H 0.3322 0.6525 1.0005 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2687(6) 0.5983(8) 0.9015(8) 0.024(2) Uani 1 1 d . . . . .
H31 H 0.2992 0.5657 0.8880 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2023(6) 0.5935(7) 0.8551(7) 0.020(2) Uani 1 1 d . . . . .
C33 C 0.1445(5) 0.4347(7) 0.8383(7) 0.018(2) Uani 1 1 d . . . . .
C34 C 0.1522(6) 0.3524(7) 0.8310(8) 0.021(2) Uani 1 1 d . . . . .
H34 H 0.1701 0.3308 0.7923 0.026 Uiso 1 1 calc R U . . .
C35 C 0.1321(6) 0.3026(8) 0.8841(8) 0.026(3) Uani 1 1 d . . . . .
H35 H 0.1377 0.2461 0.8830 0.031 Uiso 1 1 calc R U . . .
C36 C 0.1047(7) 0.3350(8) 0.9370(9) 0.030(3) Uani 1 1 d . . . . .
H36 H 0.0894 0.3017 0.9713 0.036 Uiso 1 1 calc R U . . .
C37 C 0.0997(7) 0.4182(9) 0.9396(8) 0.028(3) Uani 1 1 d . . . . .
C38 C 0.0768(9) 0.5363(9) 1.0005(10) 0.038(4) Uani 1 1 d . . . . .
H38A H 0.1219 0.5535 1.0213 0.057 Uiso 1 1 calc R U . . .
H38B H 0.0549 0.5532 1.0388 0.057 Uiso 1 1 calc R U . . .
H38C H 0.0555 0.5608 0.9467 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4817(5) 0.5615(7) 0.8530(7) 0.0163(19) Uani 1 1 d . . . . .
C42 C 0.4457(5) 0.5515(7) 0.9060(7) 0.018(2) Uani 1 1 d . . . . .
H42 H 0.4120 0.5128 0.8929 0.022 Uiso 1 1 calc R U . . .
C43 C 0.4583(6) 0.5969(8) 0.9768(8) 0.024(2) Uani 1 1 d . . . . .
H43 H 0.4338 0.5890 1.0124 0.029 Uiso 1 1 calc R U . . .
C44 C 0.5073(7) 0.6542(8) 0.9952(8) 0.029(3) Uani 1 1 d . . . . .
H44 H 0.5163 0.6858 1.0435 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5434(6) 0.6655(7) 0.9423(8) 0.024(2) Uani 1 1 d . . . . .
H45 H 0.5765 0.7048 0.9542 0.029 Uiso 1 1 calc R U . . .
C46 C 0.5297(6) 0.6180(7) 0.8721(8) 0.020(2) Uani 1 1 d . . . . .
C47 C 0.5508(6) 0.6198(7) 0.7434(7) 0.018(2) Uani 1 1 d . . . . .
C48 C 0.5852(6) 0.6636(7) 0.7029(8) 0.022(2) Uani 1 1 d . . . . .
H48 H 0.6188 0.6985 0.7332 0.026 Uiso 1 1 calc R U . . .
C49 C 0.5710(6) 0.6567(7) 0.6201(8) 0.021(2) Uani 1 1 d . . . . .
H49 H 0.5943 0.6877 0.5933 0.025 Uiso 1 1 calc R U . . .
C50 C 0.5226(6) 0.6048(8) 0.5743(8) 0.023(2) Uani 1 1 d . . . . .
H50 H 0.5129 0.6002 0.5166 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4891(5) 0.5598(7) 0.6147(7) 0.018(2) Uani 1 1 d . . . . .
H51 H 0.4566 0.5235 0.5844 0.021 Uiso 1 1 calc R U . . .
C52 C 0.5025(5) 0.5673(6) 0.6991(7) 0.017(2) Uani 1 1 d . . . . .
C53 C 0.5326(5) 0.4159(6) 0.7896(7) 0.0156(19) Uani 1 1 d . . . . .
C54 C 0.5195(6) 0.3366(7) 0.8016(7) 0.020(2) Uani 1 1 d . . . . .
H54 H 0.4770 0.3202 0.7966 0.024 Uiso 1 1 calc R U . . .
C55 C 0.5700(6) 0.2805(7) 0.8212(8) 0.022(2) Uani 1 1 d . . . . .
H55 H 0.5626 0.2258 0.8309 0.026 Uiso 1 1 calc R U . . .
C56 C 0.6313(6) 0.3068(7) 0.8261(8) 0.021(2) Uani 1 1 d . . . . .
H56 H 0.6667 0.2705 0.8389 0.025 Uiso 1 1 calc R U . . .
C57 C 0.6392(5) 0.3877(6) 0.8117(7) 0.0163(19) Uani 1 1 d . . . . .
C58 C 0.7046(6) 0.4858(7) 0.7773(9) 0.025(2) Uani 1 1 d . . . . .
H58A H 0.6795 0.4826 0.7188 0.038 Uiso 1 1 calc R U . . .
H58B H 0.7501 0.4947 0.7841 0.038 Uiso 1 1 calc R U . . .
H58C H 0.6886 0.5304 0.8022 0.038 Uiso 1 1 calc R U . . .
C61 C 0.2836(6) 0.1491(7) 0.5758(7) 0.021(2) Uani 1 1 d . . . . .
C62 C 0.2868(8) 0.0747(9) 0.5298(10) 0.035(3) Uani 1 1 d . . . . .
H62A H 0.2933 0.0890 0.4780 0.052 Uiso 1 1 calc R U . . .
H62B H 0.2465 0.0446 0.5182 0.052 Uiso 1 1 calc R U . . .
H62C H 0.3229 0.0414 0.5627 0.052 Uiso 1 1 calc R U . . .
Cu1 Cu 0.28341(7) 0.32145(8) 0.64258(9) 0.0180(3) Uani 1 1 d . . . . .
Cu2 Cu 0.35706(7) 0.45202(8) 0.69251(9) 0.0169(3) Uani 1 1 d . . . . .
Cu3 Cu 0.23706(7) 0.45872(8) 0.70050(8) 0.0157(3) Uani 1 1 d . . . . .
Cu4 Cu 0.25290(7) 0.46067(8) 0.55404(8) 0.0172(3) Uani 1 1 d . . . . .
I1 I 0.32487(3) 0.36027(4) 0.80159(4) 0.01452(13) Uani 1 1 d . . . . .
I2 I 0.28897(4) 0.58752(4) 0.65660(5) 0.01771(14) Uani 1 1 d . . . . .
I3 I 0.16138(3) 0.36671(4) 0.57924(4) 0.01562(13) Uani 1 1 d . . . . .
I4 I 0.35739(4) 0.37589(4) 0.55719(5) 0.01813(14) Uani 1 1 d . . . . .
N1 N 0.2263(5) 0.6424(6) 0.3244(6) 0.0202(19) Uani 1 1 d . . . . .
N21 N 0.1188(5) 0.4682(6) 0.8933(6) 0.0196(19) Uani 1 1 d . . . . .
N41 N 0.5910(5) 0.4428(6) 0.7939(6) 0.0161(17) Uani 1 1 d . . . . .
N60 N 0.2822(5) 0.2059(6) 0.6103(6) 0.0184(18) Uani 1 1 d . . . . .
O1 O 0.0898(4) 0.5384(6) 0.2520(5) 0.0238(18) Uani 1 1 d . . . . .
O17 O 0.2326(6) 0.7416(6) 0.2345(6) 0.035(2) Uani 1 1 d . . . . .
O21 O 0.0936(5) 0.6497(6) 0.8296(5) 0.0261(19) Uani 1 1 d . . . . .
O37 O 0.0738(5) 0.4498(7) 0.9926(7) 0.035(2) Uani 1 1 d . . . . .
O41 O 0.5690(4) 0.6336(5) 0.8259(5) 0.0213(17) Uani 1 1 d . . . . .
O57 O 0.6979(4) 0.4117(6) 0.8169(6) 0.0249(18) Uani 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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C12 As1 C1 96.3(5) . . ?
C12 As1 C13 99.8(5) . . ?
C1 As1 C13 101.3(5) . . ?
C12 As1 Cu4 119.3(4) . . ?
C1 As1 Cu4 120.0(4) . . ?
C13 As1 Cu4 116.2(4) . . ?
C21 As2 C32 96.4(5) . . ?
C21 As2 C33 100.1(4) . . ?
C32 As2 C33 97.4(5) . . ?
C21 As2 Cu3 120.7(3) . . ?
C32 As2 Cu3 122.5(4) . . ?
C33 As2 Cu3 115.0(3) . . ?
C41 As3 C52 95.4(5) . . ?
C41 As3 C53 102.5(5) . . ?
C52 As3 C53 97.8(5) . . ?
C41 As3 Cu2 118.1(3) . . ?
C52 As3 Cu2 119.5(3) . . ?
C53 As3 Cu2 119.0(3) . . ?
C6 C1 C2 119.2(11) . . ?
C6 C1 As1 120.5(9) . . ?
C2 C1 As1 120.3(9) . . ?
C3 C2 C1 120.5(12) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.4(12) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 122.0(11) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.6(13) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 O1 126.4(11) . . ?
C1 C6 C5 121.0(12) . . ?
O1 C6 C5 112.6(12) . . ?
O1 C7 C8 113.5(11) . . ?
O1 C7 C12 125.5(10) . . ?
C8 C7 C12 120.8(11) . . ?
C7 C8 C9 118.9(13) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 121.7(13) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.4(12) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 122.3(11) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C7 117.8(10) . . ?
C11 C12 As1 121.4(9) . . ?
C7 C12 As1 120.8(9) . . ?
N1 C13 C14 124.2(11) . . ?
N1 C13 As1 115.9(9) . . ?
C14 C13 As1 119.9(9) . . ?
C13 C14 C15 117.8(13) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C16 C15 C14 118.6(13) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 118.2(12) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N1 C17 O17 118.4(13) . . ?
N1 C17 C16 125.2(13) . . ?
O17 C17 C16 116.4(11) . . ?
O17 C18 H18A 109.5 . . ?
O17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 117.7(10) . . ?
C22 C21 As2 120.2(8) . . ?
C26 C21 As2 122.0(9) . . ?
C23 C22 C21 120.8(11) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.8(11) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.7(11) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.1(11) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
O21 C26 C25 115.6(10) . . ?
O21 C26 C21 123.7(11) . . ?
C25 C26 C21 120.7(11) . . ?
C32 C27 C28 120.4(12) . . ?
C32 C27 O21 126.0(11) . . ?
C28 C27 O21 113.4(10) . . ?
C29 C28 C27 119.0(12) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.3(11) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 120.3(12) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 118.8(12) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C27 C32 C31 120.0(11) . . ?
C27 C32 As2 120.2(9) . . ?
C31 C32 As2 119.8(9) . . ?
N21 C33 C34 123.5(11) . . ?
N21 C33 As2 114.7(8) . . ?
C34 C33 As2 121.8(9) . . ?
C33 C34 C35 116.4(12) . . ?
C33 C34 H34 121.8 . . ?
C35 C34 H34 121.8 . . ?
C36 C35 C34 120.6(12) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 118.1(11) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
N21 C37 O37 117.6(13) . . ?
N21 C37 C36 124.5(12) . . ?
O37 C37 C36 117.9(12) . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C46 C41 C42 118.8(10) . . ?
C46 C41 As3 121.4(9) . . ?
C42 C41 As3 119.8(8) . . ?
C43 C42 C41 121.3(10) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.1(12) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 120.2(11) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.0(11) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C41 C46 O41 124.8(11) . . ?
C41 C46 C45 121.6(11) . . ?
O41 C46 C45 113.6(10) . . ?
O41 C47 C48 114.6(11) . . ?
O41 C47 C52 125.8(10) . . ?
C48 C47 C52 119.6(11) . . ?
C49 C48 C47 120.6(12) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 120.9(11) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C51 C50 C49 118.7(11) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C50 C51 C52 120.9(11) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 119.3(10) . . ?
C51 C52 As3 120.5(8) . . ?
C47 C52 As3 119.7(9) . . ?
N41 C53 C54 123.7(10) . . ?
N41 C53 As3 115.3(8) . . ?
C54 C53 As3 120.8(9) . . ?
C53 C54 C55 118.9(11) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 118.7(10) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
C55 C56 C57 117.9(10) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
O57 C57 N41 118.9(10) . . ?
O57 C57 C56 117.1(10) . . ?
N41 C57 C56 124.1(10) . . ?
O57 C58 H58A 109.5 . . ?
O57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N60 C61 C62 178.5(15) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N60 Cu1 I3 103.9(3) . . ?
N60 Cu1 I1 119.2(3) . . ?
I3 Cu1 I1 108.05(5) . . ?
N60 Cu1 Cu2 145.2(3) . . ?
I3 Cu1 Cu2 108.94(6) . . ?
I1 Cu1 Cu2 60.55(5) . . ?
N60 Cu1 I4 97.2(3) . . ?
I3 Cu1 I4 113.07(6) . . ?
I1 Cu1 I4 114.85(6) . . ?
Cu2 Cu1 I4 59.46(5) . . ?
N60 Cu1 Cu4 132.9(3) . . ?
I3 Cu1 Cu4 60.07(5) . . ?
I1 Cu1 Cu4 107.91(6) . . ?
Cu2 Cu1 Cu4 60.18(5) . . ?
I4 Cu1 Cu4 59.26(5) . . ?
N60 Cu1 Cu3 154.9(3) . . ?
I3 Cu1 Cu3 58.66(4) . . ?
I1 Cu1 Cu3 58.60(4) . . ?
Cu2 Cu1 Cu3 58.60(5) . . ?
I4 Cu1 Cu3 106.13(6) . . ?
Cu4 Cu1 Cu3 57.40(5) . . ?
As3 Cu2 I4 105.54(6) . . ?
As3 Cu2 I2 104.15(6) . . ?
I4 Cu2 I2 111.30(6) . . ?
As3 Cu2 Cu1 143.61(7) . . ?
I4 Cu2 Cu1 60.53(5) . . ?
I2 Cu2 Cu1 112.23(6) . . ?
As3 Cu2 Cu3 143.62(7) . . ?
I4 Cu2 Cu3 110.68(6) . . ?
I2 Cu2 Cu3 59.43(4) . . ?
Cu1 Cu2 Cu3 63.31(5) . . ?
As3 Cu2 I1 107.31(6) . . ?
I4 Cu2 I1 114.99(5) . . ?
I2 Cu2 I1 112.61(5) . . ?
Cu1 Cu2 I1 59.64(5) . . ?
Cu3 Cu2 I1 59.88(4) . . ?
As3 Cu2 Cu4 144.85(7) . . ?
I4 Cu2 Cu4 59.86(5) . . ?
I2 Cu2 Cu4 60.29(5) . . ?
Cu1 Cu2 Cu4 60.97(5) . . ?
Cu3 Cu2 Cu4 59.13(5) . . ?
I1 Cu2 Cu4 107.81(6) . . ?
As2 Cu3 I2 103.90(6) . . ?
As2 Cu3 Cu4 142.09(7) . . ?
I2 Cu3 Cu4 60.99(4) . . ?
As2 Cu3 I3 107.41(6) . . ?
I2 Cu3 I3 116.87(5) . . ?
Cu4 Cu3 I3 60.54(5) . . ?
As2 Cu3 I1 108.50(6) . . ?
I2 Cu3 I1 113.15(5) . . ?
Cu4 Cu3 I1 109.41(6) . . ?
I3 Cu3 I1 106.62(5) . . ?
As2 Cu3 Cu2 145.02(7) . . ?
I2 Cu3 Cu2 59.77(4) . . ?
Cu4 Cu3 Cu2 60.85(5) . . ?
I3 Cu3 Cu2 107.57(6) . . ?
I1 Cu3 Cu2 60.16(5) . . ?
As2 Cu3 Cu1 147.89(7) . . ?
I2 Cu3 Cu1 108.21(6) . . ?
Cu4 Cu3 Cu1 59.75(5) . . ?
I3 Cu3 Cu1 57.57(4) . . ?
I1 Cu3 Cu1 58.00(4) . . ?
Cu2 Cu3 Cu1 58.09(5) . . ?
As1 Cu4 Cu3 139.04(7) . . ?
As1 Cu4 I4 110.09(6) . . ?
Cu3 Cu4 I4 110.79(6) . . ?
As1 Cu4 I3 106.02(6) . . ?
Cu3 Cu4 I3 60.01(4) . . ?
I4 Cu4 I3 111.88(5) . . ?
As1 Cu4 I2 104.09(6) . . ?
Cu3 Cu4 I2 59.28(4) . . ?
I4 Cu4 I2 109.53(6) . . ?
I3 Cu4 I2 114.83(5) . . ?
As1 Cu4 Cu2 147.34(8) . . ?
Cu3 Cu4 Cu2 60.02(5) . . ?
I4 Cu4 Cu2 59.11(5) . . ?
I3 Cu4 Cu2 106.52(6) . . ?
I2 Cu4 Cu2 58.95(4) . . ?
As1 Cu4 Cu1 146.57(7) . . ?
Cu3 Cu4 Cu1 62.85(5) . . ?
I4 Cu4 Cu1 59.56(5) . . ?
I3 Cu4 Cu1 58.42(4) . . ?
I2 Cu4 Cu1 109.31(6) . . ?
Cu2 Cu4 Cu1 58.85(5) . . ?
Cu1 I1 Cu3 63.40(4) . . ?
Cu1 I1 Cu2 59.81(4) . . ?
Cu3 I1 Cu2 59.96(4) . . ?
Cu3 I2 Cu2 60.79(4) . . ?
Cu3 I2 Cu4 59.73(4) . . ?
Cu2 I2 Cu4 60.76(5) . . ?
Cu1 I3 Cu3 63.77(4) . . ?
Cu1 I3 Cu4 61.51(5) . . ?
Cu3 I3 Cu4 59.45(4) . . ?
Cu2 I4 Cu4 61.03(4) . . ?
Cu2 I4 Cu1 60.01(4) . . ?
Cu4 I4 Cu1 61.19(4) . . ?
C17 N1 C13 116.0(12) . . ?
C37 N21 C33 116.9(11) . . ?
C53 N41 C57 116.8(9) . . ?
C61 N60 Cu1 163.2(10) . . ?
C6 O1 C7 121.9(10) . . ?
C17 O17 C18 117.2(11) . . ?
C26 O21 C27 124.4(10) . . ?
C37 O37 C38 116.1(11) . . ?
C47 O41 C46 123.3(9) . . ?
C57 O57 C58 118.4(10) . . ?
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 C12 1.905(11) . ?
As1 C1 1.930(12) . ?
As1 C13 1.958(11) . ?
As1 Cu4 2.3510(18) . ?
As2 C21 1.917(11) . ?
As2 C32 1.922(12) . ?
As2 C33 1.944(12) . ?
As2 Cu3 2.3543(17) . ?
As3 C41 1.923(11) . ?
As3 C52 1.924(11) . ?
As3 C53 1.952(11) . ?
As3 Cu2 2.3508(17) . ?
C1 C6 1.383(18) . ?
C1 C2 1.405(16) . ?
C2 C3 1.383(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(17) . ?
C5 H5 0.9500 . ?
C6 O1 1.367(16) . ?
C7 O1 1.388(14) . ?
C7 C8 1.395(17) . ?
C7 C12 1.404(17) . ?
C8 C9 1.39(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(15) . ?
C11 H11 0.9500 . ?
C13 N1 1.335(15) . ?
C13 C14 1.365(19) . ?
C14 C15 1.422(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9500 . ?
C17 N1 1.330(15) . ?
C17 O17 1.348(16) . ?
C18 O17 1.41(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.402(16) . ?
C21 C26 1.403(15) . ?
C22 C23 1.368(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(17) . ?
C25 H25 0.9500 . ?
C26 O21 1.375(14) . ?
C27 C32 1.394(16) . ?
C27 C28 1.385(16) . ?
C27 O21 1.376(15) . ?
C28 C29 1.387(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.416(17) . ?
C31 H31 0.9500 . ?
C33 N21 1.375(15) . ?
C33 C34 1.391(16) . ?
C34 C35 1.412(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.36(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.39(2) . ?
C36 H36 0.9500 . ?
C37 N21 1.314(16) . ?
C37 O37 1.337(16) . ?
C38 O37 1.444(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C46 1.370(15) . ?
C41 C42 1.405(15) . ?
C42 C43 1.386(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(16) . ?
C45 H45 0.9500 . ?
C46 O41 1.381(14) . ?
C47 O41 1.368(14) . ?
C47 C48 1.393(16) . ?
C47 C52 1.392(16) . ?
C48 C49 1.363(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(17) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(16) . ?
C51 H51 0.9500 . ?
C53 N41 1.340(14) . ?
C53 C54 1.380(15) . ?
C54 C55 1.405(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(15) . ?
C56 H56 0.9500 . ?
C57 O57 1.325(13) . ?
C57 N41 1.357(14) . ?
C58 O57 1.441(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 N60 1.124(15) . ?
C61 C62 1.485(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
Cu1 N60 1.999(10) . ?
Cu1 I3 2.6502(16) . ?
Cu1 I1 2.6714(16) . ?
Cu1 Cu2 2.676(2) . ?
Cu1 I4 2.6903(16) . ?
Cu1 Cu4 2.734(2) . ?
Cu1 Cu3 2.8166(19) . ?
Cu2 I4 2.6613(16) . ?
Cu2 I2 2.6636(16) . ?
Cu2 Cu3 2.6908(19) . ?
Cu2 I1 2.6960(16) . ?
Cu2 Cu4 2.713(2) . ?
Cu3 I2 2.6544(15) . ?
Cu3 Cu4 2.6666(19) . ?
Cu3 I3 2.6819(15) . ?
Cu3 I1 2.6886(15) . ?
Cu4 I4 2.6820(16) . ?
Cu4 I3 2.6959(16) . ?
Cu4 I2 2.7004(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
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
C6 C1 C2 C3 -3.7(18) . . . . ?
As1 C1 C2 C3 177.2(9) . . . . ?
C1 C2 C3 C4 0.6(19) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C2 C1 C6 O1 -175.2(11) . . . . ?
As1 C1 C6 O1 3.9(18) . . . . ?
C2 C1 C6 C5 6.3(18) . . . . ?
As1 C1 C6 C5 -174.6(10) . . . . ?
C4 C5 C6 C1 -5.6(19) . . . . ?
C4 C5 C6 O1 175.7(12) . . . . ?
O1 C7 C8 C9 177.6(12) . . . . ?
C12 C7 C8 C9 2.2(19) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C9 C10 C11 C12 -3.1(19) . . . . ?
C10 C11 C12 C7 3.0(18) . . . . ?
C10 C11 C12 As1 -176.8(10) . . . . ?
O1 C7 C12 C11 -177.2(11) . . . . ?
C8 C7 C12 C11 -2.5(17) . . . . ?
O1 C7 C12 As1 2.6(17) . . . . ?
C8 C7 C12 As1 177.3(9) . . . . ?
N1 C13 C14 C15 -2.7(18) . . . . ?
As1 C13 C14 C15 179.9(9) . . . . ?
C13 C14 C15 C16 1.8(19) . . . . ?
C14 C15 C16 C17 -0.7(19) . . . . ?
C15 C16 C17 N1 0(2) . . . . ?
C15 C16 C17 O17 179.6(12) . . . . ?
C26 C21 C22 C23 -1.1(17) . . . . ?
As2 C21 C22 C23 175.2(9) . . . . ?
C21 C22 C23 C24 -1.7(19) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 O21 -179.1(12) . . . . ?
C24 C25 C26 C21 -1.2(19) . . . . ?
C22 C21 C26 O21 -179.8(11) . . . . ?
As2 C21 C26 O21 4.0(16) . . . . ?
C22 C21 C26 C25 2.5(17) . . . . ?
As2 C21 C26 C25 -173.7(9) . . . . ?
C32 C27 C28 C29 1(2) . . . . ?
O21 C27 C28 C29 177.7(12) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C32 -4.5(19) . . . . ?
C28 C27 C32 C31 -4.7(18) . . . . ?
O21 C27 C32 C31 179.3(11) . . . . ?
C28 C27 C32 As2 174.4(10) . . . . ?
O21 C27 C32 As2 -1.6(17) . . . . ?
C30 C31 C32 C27 6.3(18) . . . . ?
C30 C31 C32 As2 -172.9(9) . . . . ?
N21 C33 C34 C35 -0.1(18) . . . . ?
As2 C33 C34 C35 178.0(9) . . . . ?
C33 C34 C35 C36 2.2(19) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 N21 1(2) . . . . ?
C35 C36 C37 O37 -178.9(13) . . . . ?
C46 C41 C42 C43 -0.5(18) . . . . ?
As3 C41 C42 C43 178.7(10) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C42 C41 C46 O41 179.5(11) . . . . ?
As3 C41 C46 O41 0.2(17) . . . . ?
C42 C41 C46 C45 -0.2(18) . . . . ?
As3 C41 C46 C45 -179.5(10) . . . . ?
C44 C45 C46 C41 1(2) . . . . ?
C44 C45 C46 O41 -178.9(12) . . . . ?
O41 C47 C48 C49 -178.6(11) . . . . ?
C52 C47 C48 C49 1.4(17) . . . . ?
C47 C48 C49 C50 -1.2(18) . . . . ?
C48 C49 C50 C51 -0.1(18) . . . . ?
C49 C50 C51 C52 1.1(18) . . . . ?
C50 C51 C52 C47 -0.9(17) . . . . ?
C50 C51 C52 As3 -172.3(9) . . . . ?
O41 C47 C52 C51 179.7(10) . . . . ?
C48 C47 C52 C51 -0.4(16) . . . . ?
O41 C47 C52 As3 -8.8(16) . . . . ?
C48 C47 C52 As3 171.1(8) . . . . ?
N41 C53 C54 C55 1.4(18) . . . . ?
As3 C53 C54 C55 176.8(9) . . . . ?
C53 C54 C55 C56 -1.4(18) . . . . ?
C54 C55 C56 C57 0.4(18) . . . . ?
C55 C56 C57 O57 179.8(11) . . . . ?
C55 C56 C57 N41 0.6(19) . . . . ?
O17 C17 N1 C13 179.7(10) . . . . ?
C16 C17 N1 C13 -1.1(17) . . . . ?
C14 C13 N1 C17 2.3(17) . . . . ?
As1 C13 N1 C17 179.8(8) . . . . ?
O37 C37 N21 C33 -179.1(11) . . . . ?
C36 C37 N21 C33 1(2) . . . . ?
C34 C33 N21 C37 -1.4(18) . . . . ?
As2 C33 N21 C37 -179.6(9) . . . . ?
C54 C53 N41 C57 -0.4(17) . . . . ?
As3 C53 N41 C57 -176.0(8) . . . . ?
O57 C57 N41 C53 -179.8(10) . . . . ?
C56 C57 N41 C53 -0.6(17) . . . . ?
C1 C6 O1 C7 24.1(19) . . . . ?
C5 C6 O1 C7 -157.3(11) . . . . ?
C8 C7 O1 C6 157.1(11) . . . . ?
C12 C7 O1 C6 -27.8(18) . . . . ?
N1 C17 O17 C18 -3.7(17) . . . . ?
C16 C17 O17 C18 177.0(13) . . . . ?
C25 C26 O21 C27 -160.4(12) . . . . ?
C21 C26 O21 C27 21.8(18) . . . . ?
C32 C27 O21 C26 -23.3(19) . . . . ?
C28 C27 O21 C26 160.4(12) . . . . ?
N21 C37 O37 C38 -7(2) . . . . ?
C36 C37 O37 C38 172.7(14) . . . . ?
C48 C47 O41 C46 158.5(11) . . . . ?
C52 C47 O41 C46 -21.6(17) . . . . ?
C41 C46 O41 C47 26.6(18) . . . . ?
C45 C46 O41 C47 -153.7(11) . . . . ?
N41 C57 O57 C58 -20.9(16) . . . . ?
C56 C57 O57 C58 159.9(11) . . . . ?
