#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106083.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_7106083
loop_
_publ_author_name
'Sukhendu Mandal'
'Ran Liu'
'Arthur C. Reber'
'Meichun Qian'
'Hector M. Saavedra'
'Xianglin Ke'
'Peter Schiffer'
'Saikat Sen'
'Paul S. Weiss'
'Shiv N. Khanna'
'Ayusman Sen'
_publ_section_title
;
 The Zintl ion [As7]2?: an example of an electron-deficient Asx radical
 anion
;
_journal_name_full               Chem.Commun.
_journal_page_first              3126
_journal_paper_doi               10.1039/c0cc03219k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '2(C18 H36 K N2 O6), C4 H8 O, As7'
_chemical_formula_sum            'C40 H80 As7 K2 N4 O13'
_chemical_formula_weight         1427.72
_chemical_name_common            Arsenidecluster
_chemical_name_systematic
;
?
;
_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                102.376(5)
_cell_angle_beta                 96.120(6)
_cell_angle_gamma                100.964(5)
_cell_formula_units_Z            2
_cell_length_a                   10.862(3)
_cell_length_b                   12.933(4)
_cell_length_c                   21.592(6)
_cell_measurement_temperature    120(2)
_cell_volume                     2874.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23518
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    4.221
_exptl_absorpt_correction_T_max  0.8167
_exptl_absorpt_correction_T_min  0.5171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.230
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                7758
_reflns_number_total             11211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03219K.TXT
_cod_data_source_block           arsenidecluster
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2873.9(13)
_cod_database_code               7106083
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
As6A As 0.1608(3) 0.18287(19) 0.25215(19) 0.0474(8) Uani 0.796(11) 1 d P A 1
As6B As 0.1236(8) 0.1629(6) 0.2208(10) 0.074(2) Uani 0.204(11) 1 d P A 2
As3A As 0.08743(11) 0.3250(3) 0.13208(5) 0.0292(5) Uani 0.830(10) 1 d P A 3
As3B As 0.1005(6) 0.2710(16) 0.1384(3) 0.041(4) Uani 0.170(10) 1 d P A 4
As4A As -0.07073(8) 0.33876(9) 0.19754(5) 0.0249(4) Uani 0.825(4) 1 d P A 5
As4B As -0.0390(5) 0.3821(4) 0.1740(3) 0.0396(18) Uani 0.175(4) 1 d P A 6
As7A As -0.03140(17) 0.2358(2) 0.27900(14) 0.0216(7) Uani 0.74(2) 1 d P A 7
As7B As -0.008(2) 0.2264(9) 0.2912(9) 0.071(3) Uani 0.26(2) 1 d P A 8
As1 As 0.25413(6) 0.47153(5) 0.30228(3) 0.02828(16) Uani 1 1 d . A .
As2 As 0.26594(6) 0.33436(5) 0.21190(3) 0.03677(18) Uani 1 1 d . . .
As5 As 0.03537(6) 0.43327(5) 0.30420(3) 0.03284(17) Uani 1 1 d . . .
C1 C 0.1654(5) 0.6612(5) 0.1095(3) 0.0298(14) Uani 1 1 d . . .
H1A H 0.0883 0.6049 0.0977 0.036 Uiso 1 1 calc R . .
H1B H 0.1454 0.7254 0.1352 0.036 Uiso 1 1 calc R . .
C2 C 0.2623(5) 0.6245(4) 0.1493(2) 0.0243(13) Uani 1 1 d . . .
H2A H 0.2249 0.5972 0.1831 0.029 Uiso 1 1 calc R . .
H2B H 0.2919 0.5666 0.1228 0.029 Uiso 1 1 calc R . .
C3 C 0.4528(5) 0.6877(4) 0.2225(2) 0.0270(13) Uani 1 1 d . . .
H3A H 0.4862 0.6270 0.2018 0.032 Uiso 1 1 calc R . .
H3B H 0.4094 0.6673 0.2565 0.032 Uiso 1 1 calc R . .
C4 C 0.5582(5) 0.7845(5) 0.2496(2) 0.0260(13) Uani 1 1 d . . .
H4A H 0.5241 0.8471 0.2662 0.031 Uiso 1 1 calc R . .
H4B H 0.6124 0.7716 0.2846 0.031 Uiso 1 1 calc R . .
C5 C 0.7418(5) 0.8879(5) 0.2243(3) 0.0331(15) Uani 1 1 d . . .
H5A H 0.7925 0.8698 0.2585 0.040 Uiso 1 1 calc R . .
H5B H 0.7190 0.9562 0.2415 0.040 Uiso 1 1 calc R . .
C6 C 0.8168(5) 0.8985(5) 0.1704(3) 0.0337(15) Uani 1 1 d . . .
H6A H 0.8961 0.9509 0.1875 0.040 Uiso 1 1 calc R . .
H6B H 0.8370 0.8292 0.1531 0.040 Uiso 1 1 calc R . .
C7 C 0.7581(6) 1.0512(5) 0.1389(3) 0.0368(16) Uani 1 1 d . . .
H7A H 0.8400 1.0894 0.1326 0.044 Uiso 1 1 calc R . .
H7B H 0.7533 1.0696 0.1844 0.044 Uiso 1 1 calc R . .
C8 C 0.6544(6) 1.0894(5) 0.1031(3) 0.0380(16) Uani 1 1 d . . .
H8A H 0.6663 1.1675 0.1177 0.046 Uiso 1 1 calc R . .
H8B H 0.6589 1.0721 0.0575 0.046 Uiso 1 1 calc R . .
C9 C 0.4377(7) 1.0911(5) 0.0948(3) 0.0454(18) Uani 1 1 d . . .
H9A H 0.4366 1.0931 0.0501 0.054 Uiso 1 1 calc R . .
H9B H 0.4548 1.1651 0.1205 0.054 Uiso 1 1 calc R . .
C10 C 0.3118(6) 1.0302(5) 0.1039(3) 0.0445(17) Uani 1 1 d . . .
H10A H 0.3139 1.0263 0.1483 0.053 Uiso 1 1 calc R . .
H10B H 0.2462 1.0678 0.0935 0.053 Uiso 1 1 calc R . .
C11 C 0.1576(6) 0.8697(6) 0.0628(3) 0.0463(19) Uani 1 1 d . . .
H11A H 0.0994 0.9074 0.0444 0.056 Uiso 1 1 calc R . .
H11B H 0.1428 0.8706 0.1064 0.056 Uiso 1 1 calc R . .
C12 C 0.1330(5) 0.7550(5) 0.0244(3) 0.0418(17) Uani 1 1 d . . .
H12A H 0.0437 0.7225 0.0211 0.050 Uiso 1 1 calc R . .
H12B H 0.1506 0.7555 -0.0186 0.050 Uiso 1 1 calc R . .
C13 C 0.1945(6) 0.5839(5) 0.0016(3) 0.0406(17) Uani 1 1 d . . .
H13A H 0.1070 0.5607 -0.0195 0.049 Uiso 1 1 calc R . .
H13B H 0.2130 0.5284 0.0228 0.049 Uiso 1 1 calc R . .
C14 C 0.2795(6) 0.5927(5) -0.0486(3) 0.0445(18) Uani 1 1 d . . .
H14A H 0.2623 0.5246 -0.0808 0.053 Uiso 1 1 calc R . .
H14B H 0.2640 0.6492 -0.0696 0.053 Uiso 1 1 calc R . .
C15 C 0.4927(7) 0.6087(5) -0.0638(3) 0.049(2) Uani 1 1 d . . .
H15A H 0.4796 0.6545 -0.0930 0.059 Uiso 1 1 calc R . .
H15B H 0.4770 0.5343 -0.0888 0.059 Uiso 1 1 calc R . .
C16 C 0.6243(7) 0.6423(5) -0.0300(3) 0.050(2) Uani 1 1 d . . .
H16A H 0.6361 0.5988 0.0007 0.060 Uiso 1 1 calc R . .
H16B H 0.6825 0.6305 -0.0605 0.060 Uiso 1 1 calc R . .
C17 C 0.7824(6) 0.7949(6) 0.0261(3) 0.0427(17) Uani 1 1 d . . .
H17A H 0.8305 0.7865 -0.0093 0.051 Uiso 1 1 calc R . .
H17B H 0.8104 0.7537 0.0555 0.051 Uiso 1 1 calc R . .
C18 C 0.8071(5) 0.9119(5) 0.0601(3) 0.0365(15) Uani 1 1 d . . .
H18A H 0.8980 0.9395 0.0714 0.044 Uiso 1 1 calc R . .
H18B H 0.7757 0.9516 0.0307 0.044 Uiso 1 1 calc R . .
C19 C 1.1111(5) 0.9297(4) 0.3275(3) 0.0267(13) Uani 1 1 d . . .
H19A H 1.0519 0.9124 0.2878 0.032 Uiso 1 1 calc R . .
H19B H 1.1929 0.9648 0.3193 0.032 Uiso 1 1 calc R . .
C20 C 1.0659(5) 1.0089(4) 0.3781(3) 0.0285(14) Uani 1 1 d . . .
H20A H 1.1226 1.0255 0.4185 0.034 Uiso 1 1 calc R . .
H20B H 1.0656 1.0760 0.3649 0.034 Uiso 1 1 calc R . .
C21 C 0.8835(6) 1.0375(4) 0.4230(3) 0.0329(15) Uani 1 1 d . . .
H21A H 0.8857 1.0993 0.4040 0.039 Uiso 1 1 calc R . .
H21B H 0.9310 1.0633 0.4661 0.039 Uiso 1 1 calc R . .
C22 C 0.7507(6) 0.9884(4) 0.4261(3) 0.0304(14) Uani 1 1 d . . .
H22A H 0.7113 1.0430 0.4493 0.036 Uiso 1 1 calc R . .
H22B H 0.7035 0.9610 0.3830 0.036 Uiso 1 1 calc R . .
C23 C 0.6214(5) 0.8564(5) 0.4654(3) 0.0324(14) Uani 1 1 d . . .
H23A H 0.5685 0.8288 0.4237 0.039 Uiso 1 1 calc R . .
H23B H 0.5858 0.9118 0.4905 0.039 Uiso 1 1 calc R . .
C24 C 0.6229(5) 0.7661(5) 0.4986(3) 0.0298(14) Uani 1 1 d . . .
H24A H 0.6795 0.7938 0.5391 0.036 Uiso 1 1 calc R . .
H24B H 0.5383 0.7413 0.5079 0.036 Uiso 1 1 calc R . .
C25 C 0.5604(5) 0.6088(5) 0.4089(3) 0.0327(14) Uani 1 1 d . . .
H25A H 0.5190 0.6581 0.3907 0.039 Uiso 1 1 calc R . .
H25B H 0.4978 0.5649 0.4270 0.039 Uiso 1 1 calc R . .
C26 C 0.6059(5) 0.5352(5) 0.3558(3) 0.0318(14) Uani 1 1 d . . .
H26A H 0.6576 0.4923 0.3740 0.038 Uiso 1 1 calc R . .
H26B H 0.5338 0.4860 0.3271 0.038 Uiso 1 1 calc R . .
C27 C 0.7165(5) 0.5333(4) 0.2694(3) 0.0289(14) Uani 1 1 d . . .
H27A H 0.6421 0.4886 0.2404 0.035 Uiso 1 1 calc R . .
H27B H 0.7643 0.4856 0.2854 0.035 Uiso 1 1 calc R . .
C28 C 0.7966(5) 0.6007(5) 0.2343(3) 0.0291(14) Uani 1 1 d . . .
H28A H 0.8201 0.5542 0.1979 0.035 Uiso 1 1 calc R . .
H28B H 0.7493 0.6485 0.2183 0.035 Uiso 1 1 calc R . .
C29 C 1.0053(5) 0.7021(5) 0.2433(3) 0.0293(13) Uani 1 1 d . . .
H29A H 0.9828 0.7590 0.2246 0.035 Uiso 1 1 calc R . .
H29B H 1.0154 0.6438 0.2089 0.035 Uiso 1 1 calc R . .
C30 C 1.1277(5) 0.7458(5) 0.2889(3) 0.0277(13) Uani 1 1 d . . .
H30A H 1.1543 0.6860 0.3029 0.033 Uiso 1 1 calc R . .
H30B H 1.1920 0.7758 0.2658 0.033 Uiso 1 1 calc R . .
C31 C 1.2375(5) 0.8474(5) 0.3924(3) 0.0287(14) Uani 1 1 d . . .
H31A H 1.2420 0.9135 0.4248 0.034 Uiso 1 1 calc R . .
H31B H 1.3111 0.8591 0.3709 0.034 Uiso 1 1 calc R . .
C32 C 1.2453(5) 0.7576(5) 0.4255(3) 0.0264(13) Uani 1 1 d . . .
H32A H 1.2418 0.6908 0.3939 0.032 Uiso 1 1 calc R . .
H32B H 1.3253 0.7750 0.4542 0.032 Uiso 1 1 calc R . .
C33 C 1.1385(5) 0.6500(4) 0.4864(2) 0.0220(12) Uani 1 1 d . . .
H33A H 1.2217 0.6523 0.5088 0.026 Uiso 1 1 calc R . .
H33B H 1.1149 0.5849 0.4518 0.026 Uiso 1 1 calc R . .
C34 C 1.0442(5) 0.6472(4) 0.5316(2) 0.0228(12) Uani 1 1 d . . .
H34A H 1.0464 0.5871 0.5517 0.027 Uiso 1 1 calc R . .
H34B H 1.0655 0.7139 0.5651 0.027 Uiso 1 1 calc R . .
C35 C 0.8299(5) 0.6462(5) 0.5411(3) 0.0283(13) Uani 1 1 d . . .
H35A H 0.8409 0.7218 0.5631 0.034 Uiso 1 1 calc R . .
H35B H 0.8424 0.6051 0.5730 0.034 Uiso 1 1 calc R . .
C36 C 0.6978(5) 0.6044(5) 0.5031(3) 0.0338(15) Uani 1 1 d . . .
H36A H 0.6917 0.5317 0.4773 0.041 Uiso 1 1 calc R . .
H36B H 0.6369 0.5996 0.5327 0.041 Uiso 1 1 calc R . .
C37 C 0.4944(10) 0.1004(8) 0.2813(4) 0.094(3) Uani 1 1 d . . .
H37A H 0.5363 0.0447 0.2616 0.112 Uiso 1 1 calc R . .
H37B H 0.4105 0.0893 0.2571 0.112 Uiso 1 1 calc R . .
C38 C 0.4879(11) 0.1017(11) 0.3537(5) 0.147(6) Uani 1 1 d . . .
H38A H 0.4132 0.1255 0.3669 0.177 Uiso 1 1 calc R . .
H38B H 0.4868 0.0304 0.3615 0.177 Uiso 1 1 calc R . .
C39 C 0.5988(8) 0.1758(7) 0.3859(4) 0.068(2) Uani 1 1 d . . .
H39A H 0.5885 0.2054 0.4298 0.081 Uiso 1 1 calc R . .
H39B H 0.6692 0.1396 0.3868 0.081 Uiso 1 1 calc R . .
C40 C 0.6216(16) 0.2514(9) 0.3574(5) 0.196(9) Uani 1 1 d . . .
H40A H 0.7125 0.2802 0.3642 0.235 Uiso 1 1 calc R . .
H40B H 0.5822 0.3094 0.3762 0.235 Uiso 1 1 calc R . .
K1 K 0.47842(10) 0.80994(9) 0.08628(5) 0.0194(3) Uani 1 1 d . . .
K2 K 0.89500(11) 0.74580(9) 0.40170(5) 0.0207(3) Uani 1 1 d . . .
N1 N 0.2081(4) 0.6862(4) 0.0507(2) 0.0269(11) Uani 1 1 d . . .
N2 N 0.7491(4) 0.9331(4) 0.1177(2) 0.0286(11) Uani 1 1 d . . .
N3 N 1.1229(4) 0.8287(3) 0.3453(2) 0.0202(10) Uani 1 1 d . . .
N4 N 0.6638(4) 0.6728(4) 0.4608(2) 0.0255(11) Uani 1 1 d . . .
O1 O 0.3658(3) 0.7144(3) 0.17662(16) 0.0237(8) Uani 1 1 d . . .
O2 O 0.6298(3) 0.8043(3) 0.20006(16) 0.0256(9) Uani 1 1 d . . .
O3 O 0.5344(4) 1.0383(3) 0.11394(17) 0.0319(10) Uani 1 1 d . . .
O4 O 0.2838(4) 0.9237(3) 0.06350(18) 0.0297(9) Uani 1 1 d . . .
O5 O 0.4067(4) 0.6177(3) -0.01817(17) 0.0333(10) Uani 1 1 d . . .
O6 O 0.6512(4) 0.7538(3) 0.00257(18) 0.0301(9) Uani 1 1 d . . .
O7 O 0.9408(4) 0.9603(3) 0.38570(17) 0.0265(9) Uani 1 1 d . . .
O8 O 0.7472(3) 0.9022(3) 0.45758(17) 0.0280(9) Uani 1 1 d . . .
O9 O 0.6787(3) 0.6003(3) 0.32129(17) 0.0250(9) Uani 1 1 d . . .
O10 O 0.9069(3) 0.6625(3) 0.27650(16) 0.0249(9) Uani 1 1 d . . .
O11 O 1.1427(3) 0.7432(3) 0.46093(16) 0.0217(8) Uani 1 1 d . . .
O12 O 0.9203(3) 0.6349(3) 0.49787(16) 0.0251(9) Uani 1 1 d . . .
O13 O 0.5748(9) 0.2165(8) 0.2864(5) 0.161(4) 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'
K K 0.2009 0.2494 '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'
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
As5 As1 As2 100.21(3) . . ?
As3B As2 As1 118.3(4) . . ?
As3B As2 As3A 18.4(5) . . ?
As1 As2 As3A 106.10(7) . . ?
As3B As2 As6A 80.3(5) . . ?
As1 As2 As6A 95.51(8) . . ?
As3A As2 As6A 95.11(13) . . ?
As3B As2 As6B 64.4(7) . . ?
As1 As2 As6B 106.7(4) . . ?
As3A As2 As6B 80.3(4) . . ?
As6A As2 As6B 16.6(4) . . ?
As1 As5 As4A 108.34(4) . . ?
As1 As5 As7A 105.98(5) . . ?
As4A As5 As7A 61.23(8) . . ?
As1 As5 As7B 100.6(5) . . ?
As4A As5 As7B 69.1(6) . . ?
As7A As5 As7B 8.6(6) . . ?
As1 As5 As4B 96.76(14) . . ?
As4A As5 As4B 18.31(12) . . ?
As7A As5 As4B 77.55(15) . . ?
As7B As5 As4B 84.7(5) . . ?
N1 C1 C2 113.1(5) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C1 108.7(4) . . ?
O1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 C4 108.5(4) . . ?
O1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C3 108.7(4) . . ?
O2 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O2 C5 C6 108.7(5) . . ?
O2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N2 C6 C5 113.5(5) . . ?
N2 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C8 113.0(5) . . ?
N2 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O3 C8 C7 109.9(4) . . ?
O3 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 C10 109.1(5) . . ?
O3 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O4 C10 C9 109.7(5) . . ?
O4 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O4 C11 C12 110.5(5) . . ?
O4 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C11 114.9(5) . . ?
N1 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N1 C13 C14 114.0(5) . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
O5 C14 C13 108.4(5) . . ?
O5 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O5 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O5 C15 C16 109.6(5) . . ?
O5 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O5 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O6 C16 C15 110.1(5) . . ?
O6 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
O6 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
O6 C17 C18 110.6(5) . . ?
O6 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N2 C18 C17 114.3(5) . . ?
N2 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N3 C19 C20 113.8(4) . . ?
N3 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N3 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O7 C20 C19 108.5(4) . . ?
O7 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O7 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O7 C21 C22 110.6(5) . . ?
O7 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
O8 C22 C21 109.8(5) . . ?
O8 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
O8 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O8 C23 C24 109.9(4) . . ?
O8 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
O8 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N4 C24 C23 113.5(5) . . ?
N4 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
N4 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N4 C25 C26 113.1(5) . . ?
N4 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N4 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
O9 C26 C25 108.9(4) . . ?
O9 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O9 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O9 C27 C28 110.3(4) . . ?
O9 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
O9 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O10 C28 C27 109.0(4) . . ?
O10 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
O10 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O10 C29 C30 110.0(4) . . ?
O10 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O10 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N3 C30 C29 115.2(5) . . ?
N3 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
N3 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N3 C31 C32 115.1(4) . . ?
N3 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N3 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
O11 C32 C31 109.8(4) . . ?
O11 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O11 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
O11 C33 C34 109.7(4) . . ?
O11 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O11 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O12 C34 C33 109.8(4) . . ?
O12 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
O12 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
O12 C35 C36 108.7(4) . . ?
O12 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
O12 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.3 . . ?
N4 C36 C35 113.5(4) . . ?
N4 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
N4 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
O13 C37 C38 101.7(8) . . ?
O13 C37 H37A 111.4 . . ?
C38 C37 H37A 111.4 . . ?
O13 C37 H37B 111.4 . . ?
C38 C37 H37B 111.4 . . ?
H37A C37 H37B 109.3 . . ?
C39 C38 C37 103.4(9) . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.0 . . ?
C40 C39 C38 109.2(9) . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 O13 113.6(9) . . ?
C39 C40 H40A 108.8 . . ?
O13 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
O13 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
O1 K1 O3 116.61(11) . . ?
O1 K1 O6 133.70(11) . . ?
O3 K1 O6 103.19(11) . . ?
O1 K1 O2 60.41(10) . . ?
O3 K1 O2 93.39(11) . . ?
O6 K1 O2 96.25(12) . . ?
O1 K1 O4 95.15(11) . . ?
O3 K1 O4 59.57(11) . . ?
O6 K1 O4 126.30(11) . . ?
O2 K1 O4 132.18(12) . . ?
O1 K1 O5 95.88(11) . . ?
O3 K1 O5 142.92(11) . . ?
O6 K1 O5 59.19(11) . . ?
O2 K1 O5 119.28(12) . . ?
O4 K1 O5 102.48(12) . . ?
O1 K1 N2 120.04(11) . . ?
O3 K1 N2 60.18(12) . . ?
O6 K1 N2 60.84(12) . . ?
O2 K1 N2 60.20(11) . . ?
O4 K1 N2 118.88(12) . . ?
O5 K1 N2 119.44(13) . . ?
O1 K1 N1 61.56(11) . . ?
O3 K1 N1 119.91(13) . . ?
O6 K1 N1 117.77(13) . . ?
O2 K1 N1 121.30(11) . . ?
O4 K1 N1 60.92(12) . . ?
O5 K1 N1 59.33(12) . . ?
N2 K1 N1 178.30(12) . . ?
O10 K2 O12 124.16(11) . . ?
O10 K2 O7 92.11(11) . . ?
O12 K2 O7 139.80(11) . . ?
O10 K2 O9 60.25(11) . . ?
O12 K2 O9 98.86(11) . . ?
O7 K2 O9 115.54(11) . . ?
O10 K2 O11 101.04(11) . . ?
O12 K2 O11 60.24(10) . . ?
O7 K2 O11 99.57(11) . . ?
O9 K2 O11 139.56(11) . . ?
O10 K2 O8 129.10(11) . . ?
O12 K2 O8 101.14(11) . . ?
O7 K2 O8 58.52(10) . . ?
O9 K2 O8 93.77(11) . . ?
O11 K2 O8 122.66(11) . . ?
O10 K2 N3 60.44(11) . . ?
O12 K2 N3 119.73(11) . . ?
O7 K2 N3 60.38(11) . . ?
O9 K2 N3 120.24(11) . . ?
O11 K2 N3 60.31(11) . . ?
O8 K2 N3 118.19(11) . . ?
O10 K2 N4 121.14(12) . . ?
O12 K2 N4 61.53(11) . . ?
O7 K2 N4 117.08(12) . . ?
O9 K2 N4 61.09(11) . . ?
O11 K2 N4 120.45(11) . . ?
O8 K2 N4 59.19(11) . . ?
N3 K2 N4 177.36(13) . . ?
C12 N1 C1 111.6(5) . . ?
C12 N1 C13 108.6(5) . . ?
C1 N1 C13 109.3(4) . . ?
C12 N1 K1 108.0(3) . . ?
C1 N1 K1 107.4(3) . . ?
C13 N1 K1 111.9(3) . . ?
C18 N2 C7 108.7(5) . . ?
C18 N2 C6 111.0(5) . . ?
C7 N2 C6 107.8(4) . . ?
C18 N2 K1 108.0(3) . . ?
C7 N2 K1 111.4(3) . . ?
C6 N2 K1 109.9(3) . . ?
C30 N3 C19 110.3(4) . . ?
C30 N3 C31 110.0(4) . . ?
C19 N3 C31 110.2(4) . . ?
C30 N3 K2 107.2(3) . . ?
C19 N3 K2 109.7(3) . . ?
C31 N3 K2 109.4(3) . . ?
C36 N4 C24 109.3(4) . . ?
C36 N4 C25 109.8(4) . . ?
C24 N4 C25 110.0(4) . . ?
C36 N4 K2 107.6(3) . . ?
C24 N4 K2 111.4(3) . . ?
C25 N4 K2 108.7(3) . . ?
C2 O1 C3 110.8(4) . . ?
C2 O1 K1 113.9(3) . . ?
C3 O1 K1 114.8(3) . . ?
C4 O2 C5 111.8(4) . . ?
C4 O2 K1 113.5(3) . . ?
C5 O2 K1 118.3(3) . . ?
C8 O3 C9 111.3(4) . . ?
C8 O3 K1 116.8(3) . . ?
C9 O3 K1 118.3(3) . . ?
C11 O4 C10 111.3(5) . . ?
C11 O4 K1 117.1(3) . . ?
C10 O4 K1 111.8(3) . . ?
C14 O5 C15 111.6(5) . . ?
C14 O5 K1 115.6(3) . . ?
C15 O5 K1 115.3(3) . . ?
C17 O6 C16 112.1(5) . . ?
C17 O6 K1 117.2(3) . . ?
C16 O6 K1 114.4(3) . . ?
C21 O7 C20 111.2(4) . . ?
C21 O7 K2 118.9(3) . . ?
C20 O7 K2 118.2(3) . . ?
C22 O8 C23 112.0(4) . . ?
C22 O8 K2 112.2(3) . . ?
C23 O8 K2 115.7(3) . . ?
C27 O9 C26 109.9(4) . . ?
C27 O9 K2 110.2(3) . . ?
C26 O9 K2 111.9(3) . . ?
C28 O10 C29 112.4(4) . . ?
C28 O10 K2 120.4(3) . . ?
C29 O10 K2 124.3(3) . . ?
C33 O11 C32 111.1(4) . . ?
C33 O11 K2 110.4(3) . . ?
C32 O11 K2 118.3(3) . . ?
C34 O12 C35 111.2(4) . . ?
C34 O12 K2 117.8(3) . . ?
C35 O12 K2 113.6(3) . . ?
C40 O13 C37 100.3(8) . . ?
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
As6A As2 2.4470(15) . ?
As6B As2 2.507(7) . ?
As3A As2 2.4194(19) . ?
As3B As2 2.167(7) . ?
As4A As5 2.4119(11) . ?
As4B As5 2.740(5) . ?
As7A As5 2.441(3) . ?
As7B As5 2.575(13) . ?
As1 As5 2.3398(10) . ?
As1 As2 2.3723(10) . ?
C1 N1 1.476(6) . ?
C1 C2 1.497(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O1 1.425(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O1 1.436(6) . ?
C3 C4 1.489(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.426(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O2 1.430(6) . ?
C5 C6 1.504(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.483(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.479(7) . ?
C7 C8 1.517(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O3 1.412(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O3 1.429(7) . ?
C9 C10 1.497(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O4 1.421(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O4 1.412(7) . ?
C11 C12 1.495(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N1 1.473(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N1 1.479(8) . ?
C13 C14 1.504(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O5 1.411(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O5 1.430(7) . ?
C15 C16 1.474(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O6 1.422(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O6 1.420(7) . ?
C17 C18 1.492(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N2 1.451(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.463(6) . ?
C19 C20 1.520(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O7 1.427(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O7 1.426(6) . ?
C21 C22 1.476(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O8 1.422(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O8 1.425(6) . ?
C23 C24 1.497(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N4 1.476(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N4 1.477(7) . ?
C25 C26 1.516(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O9 1.425(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O9 1.412(6) . ?
C27 C28 1.493(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O10 1.412(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O10 1.425(6) . ?
C29 C30 1.500(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N3 1.453(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N3 1.467(6) . ?
C31 C32 1.498(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O11 1.424(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O11 1.423(6) . ?
C33 C34 1.488(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O12 1.424(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O12 1.431(6) . ?
C35 C36 1.513(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N4 1.467(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O13 1.561(12) . ?
C37 C38 1.570(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.396(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.264(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O13 1.503(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
K1 O1 2.792(3) . ?
K1 O3 2.816(4) . ?
K1 O6 2.827(4) . ?
K1 O2 2.829(4) . ?
K1 O4 2.854(4) . ?
K1 O5 2.891(4) . ?
K1 N2 2.995(5) . ?
K1 N1 2.996(4) . ?
K2 O10 2.714(4) . ?
K2 O12 2.783(4) . ?
K2 O7 2.826(4) . ?
K2 O9 2.850(4) . ?
K2 O11 2.863(4) . ?
K2 O8 2.954(4) . ?
K2 N3 2.992(4) . ?
K2 N4 3.020(4) . ?
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
As5 As1 As2 As3B 26.2(5) . . . . ?
As5 As1 As2 As3A 41.21(7) . . . . ?
As5 As1 As2 As6A -55.74(10) . . . . ?
As5 As1 As2 As6B -43.3(3) . . . . ?
As2 As1 As5 As4A -24.10(5) . . . . ?
As2 As1 As5 As7A 40.27(8) . . . . ?
As2 As1 As5 As7B 47.2(5) . . . . ?
As2 As1 As5 As4B -38.66(12) . . . . ?
N1 C1 C2 O1 69.5(6) . . . . ?
O1 C3 C4 O2 -66.8(6) . . . . ?
O2 C5 C6 N2 63.3(6) . . . . ?
N2 C7 C8 O3 61.3(7) . . . . ?
O3 C9 C10 O4 -62.8(6) . . . . ?
O4 C11 C12 N1 64.1(7) . . . . ?
N1 C13 C14 O5 63.3(7) . . . . ?
O5 C15 C16 O6 -64.0(6) . . . . ?
O6 C17 C18 N2 64.6(6) . . . . ?
N3 C19 C20 O7 -63.6(6) . . . . ?
O7 C21 C22 O8 62.9(6) . . . . ?
O8 C23 C24 N4 -65.0(6) . . . . ?
N4 C25 C26 O9 -69.6(6) . . . . ?
O9 C27 C28 O10 61.3(6) . . . . ?
O10 C29 C30 N3 -55.1(6) . . . . ?
N3 C31 C32 O11 -61.9(6) . . . . ?
O11 C33 C34 O12 64.1(5) . . . . ?
O12 C35 C36 N4 -68.8(6) . . . . ?
O13 C37 C38 C39 -27.5(12) . . . . ?
C37 C38 C39 C40 35.9(15) . . . . ?
C38 C39 C40 O13 -29.9(18) . . . . ?
C11 C12 N1 C1 71.3(6) . . . . ?
C11 C12 N1 C13 -168.1(5) . . . . ?
C11 C12 N1 K1 -46.6(6) . . . . ?
C2 C1 N1 C12 -160.9(5) . . . . ?
C2 C1 N1 C13 78.9(6) . . . . ?
C2 C1 N1 K1 -42.7(5) . . . . ?
C14 C13 N1 C12 81.2(6) . . . . ?
C14 C13 N1 C1 -156.8(5) . . . . ?
C14 C13 N1 K1 -37.9(6) . . . . ?
O1 K1 N1 C12 130.3(4) . . . . ?
O3 K1 N1 C12 24.2(4) . . . . ?
O6 K1 N1 C12 -102.7(4) . . . . ?
O2 K1 N1 C12 139.7(4) . . . . ?
O4 K1 N1 C12 15.6(3) . . . . ?
O5 K1 N1 C12 -112.6(4) . . . . ?
N2 K1 N1 C12 -68(5) . . . . ?
O1 K1 N1 C1 9.8(3) . . . . ?
O3 K1 N1 C1 -96.3(3) . . . . ?
O6 K1 N1 C1 136.8(3) . . . . ?
O2 K1 N1 C1 19.2(4) . . . . ?
O4 K1 N1 C1 -104.9(4) . . . . ?
O5 K1 N1 C1 126.9(4) . . . . ?
N2 K1 N1 C1 171(4) . . . . ?
O1 K1 N1 C13 -110.3(4) . . . . ?
O3 K1 N1 C13 143.7(3) . . . . ?
O6 K1 N1 C13 16.8(4) . . . . ?
O2 K1 N1 C13 -100.8(3) . . . . ?
O4 K1 N1 C13 135.0(4) . . . . ?
O5 K1 N1 C13 6.9(3) . . . . ?
N2 K1 N1 C13 51(5) . . . . ?
C17 C18 N2 C7 -168.5(5) . . . . ?
C17 C18 N2 C6 73.0(6) . . . . ?
C17 C18 N2 K1 -47.6(5) . . . . ?
C8 C7 N2 C18 82.1(6) . . . . ?
C8 C7 N2 C6 -157.5(5) . . . . ?
C8 C7 N2 K1 -36.8(6) . . . . ?
C5 C6 N2 C18 -163.4(5) . . . . ?
C5 C6 N2 C7 77.7(6) . . . . ?
C5 C6 N2 K1 -44.0(5) . . . . ?
O1 K1 N2 C18 142.8(3) . . . . ?
O3 K1 N2 C18 -111.9(4) . . . . ?
O6 K1 N2 C18 16.5(3) . . . . ?
O2 K1 N2 C18 134.1(4) . . . . ?
O4 K1 N2 C18 -101.3(4) . . . . ?
O5 K1 N2 C18 25.2(4) . . . . ?
N1 K1 N2 C18 -18(5) . . . . ?
O1 K1 N2 C7 -97.9(3) . . . . ?
O3 K1 N2 C7 7.4(3) . . . . ?
O6 K1 N2 C7 135.8(4) . . . . ?
O2 K1 N2 C7 -106.6(4) . . . . ?
O4 K1 N2 C7 18.0(4) . . . . ?
O5 K1 N2 C7 144.5(3) . . . . ?
N1 K1 N2 C7 101(5) . . . . ?
O1 K1 N2 C6 21.5(4) . . . . ?
O3 K1 N2 C6 126.9(4) . . . . ?
O6 K1 N2 C6 -104.7(4) . . . . ?
O2 K1 N2 C6 12.9(3) . . . . ?
O4 K1 N2 C6 137.5(3) . . . . ?
O5 K1 N2 C6 -96.0(4) . . . . ?
N1 K1 N2 C6 -140(4) . . . . ?
C29 C30 N3 C19 -70.8(6) . . . . ?
C29 C30 N3 C31 167.5(4) . . . . ?
C29 C30 N3 K2 48.6(5) . . . . ?
C20 C19 N3 C30 162.5(4) . . . . ?
C20 C19 N3 C31 -75.8(6) . . . . ?
C20 C19 N3 K2 44.7(5) . . . . ?
C32 C31 N3 C30 -71.3(6) . . . . ?
C32 C31 N3 C19 166.9(5) . . . . ?
C32 C31 N3 K2 46.2(5) . . . . ?
O10 K2 N3 C30 -21.6(3) . . . . ?
O12 K2 N3 C30 93.2(3) . . . . ?
O7 K2 N3 C30 -133.4(3) . . . . ?
O9 K2 N3 C30 -29.3(3) . . . . ?
O11 K2 N3 C30 103.7(3) . . . . ?
O8 K2 N3 C30 -142.8(3) . . . . ?
N4 K2 N3 C30 -149(3) . . . . ?
O10 K2 N3 C19 98.2(3) . . . . ?
O12 K2 N3 C19 -147.0(3) . . . . ?
O7 K2 N3 C19 -13.6(3) . . . . ?
O9 K2 N3 C19 90.5(3) . . . . ?
O11 K2 N3 C19 -136.5(3) . . . . ?
O8 K2 N3 C19 -23.0(4) . . . . ?
N4 K2 N3 C19 -29(3) . . . . ?
O10 K2 N3 C31 -140.8(4) . . . . ?
O12 K2 N3 C31 -26.0(4) . . . . ?
O7 K2 N3 C31 107.4(3) . . . . ?
O9 K2 N3 C31 -148.6(3) . . . . ?
O11 K2 N3 C31 -15.6(3) . . . . ?
O8 K2 N3 C31 98.0(3) . . . . ?
N4 K2 N3 C31 92(3) . . . . ?
C35 C36 N4 C24 -81.0(6) . . . . ?
C35 C36 N4 C25 158.2(5) . . . . ?
C35 C36 N4 K2 40.1(5) . . . . ?
C23 C24 N4 C36 163.6(4) . . . . ?
C23 C24 N4 C25 -75.8(6) . . . . ?
C23 C24 N4 K2 44.9(5) . . . . ?
C26 C25 N4 C36 -78.4(6) . . . . ?
C26 C25 N4 C24 161.3(4) . . . . ?
C26 C25 N4 K2 39.1(5) . . . . ?
O10 K2 N4 C36 107.2(3) . . . . ?
O12 K2 N4 C36 -7.6(3) . . . . ?
O7 K2 N4 C36 -141.9(3) . . . . ?
O9 K2 N4 C36 112.4(4) . . . . ?
O11 K2 N4 C36 -20.8(4) . . . . ?
O8 K2 N4 C36 -133.0(4) . . . . ?
N3 K2 N4 C36 -127(3) . . . . ?
O10 K2 N4 C24 -133.1(3) . . . . ?
O12 K2 N4 C24 112.2(3) . . . . ?
O7 K2 N4 C24 -22.2(4) . . . . ?
O9 K2 N4 C24 -127.9(4) . . . . ?
O11 K2 N4 C24 99.0(3) . . . . ?
O8 K2 N4 C24 -13.2(3) . . . . ?
N3 K2 N4 C24 -7(3) . . . . ?
O10 K2 N4 C25 -11.7(4) . . . . ?
O12 K2 N4 C25 -126.4(4) . . . . ?
O7 K2 N4 C25 99.2(3) . . . . ?
O9 K2 N4 C25 -6.5(3) . . . . ?
O11 K2 N4 C25 -139.6(3) . . . . ?
O8 K2 N4 C25 108.2(4) . . . . ?
N3 K2 N4 C25 114(3) . . . . ?
C1 C2 O1 C3 171.7(4) . . . . ?
C1 C2 O1 K1 -56.9(5) . . . . ?
C4 C3 O1 C2 -179.7(4) . . . . ?
C4 C3 O1 K1 49.4(5) . . . . ?
O3 K1 O1 C2 135.5(3) . . . . ?
O6 K1 O1 C2 -78.2(4) . . . . ?
O2 K1 O1 C2 -146.5(4) . . . . ?
O4 K1 O1 C2 77.1(3) . . . . ?
O5 K1 O1 C2 -26.0(3) . . . . ?
N2 K1 O1 C2 -155.1(3) . . . . ?
N1 K1 O1 C2 24.3(3) . . . . ?
O3 K1 O1 C3 -95.1(3) . . . . ?
O6 K1 O1 C3 51.2(4) . . . . ?
O2 K1 O1 C3 -17.1(3) . . . . ?
O4 K1 O1 C3 -153.5(3) . . . . ?
O5 K1 O1 C3 103.4(3) . . . . ?
N2 K1 O1 C3 -25.7(4) . . . . ?
N1 K1 O1 C3 153.7(4) . . . . ?
C3 C4 O2 C5 -172.8(4) . . . . ?
C3 C4 O2 K1 50.3(5) . . . . ?
C6 C5 O2 C4 175.9(5) . . . . ?
C6 C5 O2 K1 -49.4(5) . . . . ?
O1 K1 O2 C4 -17.9(3) . . . . ?
O3 K1 O2 C4 100.9(3) . . . . ?
O6 K1 O2 C4 -155.4(3) . . . . ?
O4 K1 O2 C4 50.0(4) . . . . ?
O5 K1 O2 C4 -97.4(3) . . . . ?
N2 K1 O2 C4 153.4(4) . . . . ?
N1 K1 O2 C4 -27.5(4) . . . . ?
O1 K1 O2 C5 -151.9(4) . . . . ?
O3 K1 O2 C5 -33.0(4) . . . . ?
O6 K1 O2 C5 70.6(4) . . . . ?
O4 K1 O2 C5 -83.9(4) . . . . ?
O5 K1 O2 C5 128.7(4) . . . . ?
N2 K1 O2 C5 19.5(4) . . . . ?
N1 K1 O2 C5 -161.4(4) . . . . ?
C7 C8 O3 C9 165.5(5) . . . . ?
C7 C8 O3 K1 -54.3(5) . . . . ?
C10 C9 O3 C8 176.9(5) . . . . ?
C10 C9 O3 K1 37.4(6) . . . . ?
O1 K1 O3 C8 135.7(3) . . . . ?
O6 K1 O3 C8 -20.0(4) . . . . ?
O2 K1 O3 C8 77.3(3) . . . . ?
O4 K1 O3 C8 -144.6(4) . . . . ?
O5 K1 O3 C8 -75.8(4) . . . . ?
N2 K1 O3 C8 24.7(3) . . . . ?
N1 K1 O3 C8 -153.4(3) . . . . ?
O1 K1 O3 C9 -87.0(4) . . . . ?
O6 K1 O3 C9 117.4(4) . . . . ?
O2 K1 O3 C9 -145.4(4) . . . . ?
O4 K1 O3 C9 -7.2(4) . . . . ?
O5 K1 O3 C9 61.6(5) . . . . ?
N2 K1 O3 C9 162.0(4) . . . . ?
N1 K1 O3 C9 -16.0(4) . . . . ?
C12 C11 O4 C10 -175.4(5) . . . . ?
C12 C11 O4 K1 -45.0(6) . . . . ?
C9 C10 O4 C11 -170.4(5) . . . . ?
C9 C10 O4 K1 56.5(5) . . . . ?
O1 K1 O4 C11 -37.9(4) . . . . ?
O3 K1 O4 C11 -155.8(4) . . . . ?
O6 K1 O4 C11 120.1(4) . . . . ?
O2 K1 O4 C11 -91.9(4) . . . . ?
O5 K1 O4 C11 59.3(4) . . . . ?
N2 K1 O4 C11 -166.5(4) . . . . ?
N1 K1 O4 C11 15.4(4) . . . . ?
O1 K1 O4 C10 92.2(4) . . . . ?
O3 K1 O4 C10 -25.7(3) . . . . ?
O6 K1 O4 C10 -109.8(4) . . . . ?
O2 K1 O4 C10 38.2(4) . . . . ?
O5 K1 O4 C10 -170.6(3) . . . . ?
N2 K1 O4 C10 -36.4(4) . . . . ?
N1 K1 O4 C10 145.6(4) . . . . ?
C13 C14 O5 C15 169.8(5) . . . . ?
C13 C14 O5 K1 -55.6(6) . . . . ?
C16 C15 O5 C14 176.4(5) . . . . ?
C16 C15 O5 K1 41.7(6) . . . . ?
O1 K1 O5 C14 77.8(4) . . . . ?
O3 K1 O5 C14 -74.3(4) . . . . ?
O6 K1 O5 C14 -143.9(4) . . . . ?
O2 K1 O5 C14 137.0(3) . . . . ?
O4 K1 O5 C14 -18.9(4) . . . . ?
N2 K1 O5 C14 -152.7(3) . . . . ?
N1 K1 O5 C14 25.9(3) . . . . ?
O1 K1 O5 C15 -149.4(4) . . . . ?
O3 K1 O5 C15 58.6(5) . . . . ?
O6 K1 O5 C15 -11.0(4) . . . . ?
O2 K1 O5 C15 -90.1(4) . . . . ?
O4 K1 O5 C15 114.0(4) . . . . ?
N2 K1 O5 C15 -19.9(5) . . . . ?
N1 K1 O5 C15 158.8(5) . . . . ?
C18 C17 O6 C16 -179.9(5) . . . . ?
C18 C17 O6 K1 -44.7(5) . . . . ?
C15 C16 O6 C17 -169.4(5) . . . . ?
C15 C16 O6 K1 54.1(6) . . . . ?
O1 K1 O6 C17 -90.3(4) . . . . ?
O3 K1 O6 C17 59.1(4) . . . . ?
O2 K1 O6 C17 -35.9(4) . . . . ?
O4 K1 O6 C17 120.8(4) . . . . ?
O5 K1 O6 C17 -156.4(4) . . . . ?
N2 K1 O6 C17 14.8(4) . . . . ?
N1 K1 O6 C17 -166.3(4) . . . . ?
O1 K1 O6 C16 43.9(5) . . . . ?
O3 K1 O6 C16 -166.7(4) . . . . ?
O2 K1 O6 C16 98.3(4) . . . . ?
O4 K1 O6 C16 -105.0(4) . . . . ?
O5 K1 O6 C16 -22.2(4) . . . . ?
N2 K1 O6 C16 149.0(4) . . . . ?
N1 K1 O6 C16 -32.1(4) . . . . ?
C22 C21 O7 C20 175.5(4) . . . . ?
C22 C21 O7 K2 -42.2(5) . . . . ?
C19 C20 O7 C21 -168.6(4) . . . . ?
C19 C20 O7 K2 48.7(5) . . . . ?
O10 K2 O7 C21 147.1(4) . . . . ?
O12 K2 O7 C21 -56.8(4) . . . . ?
O9 K2 O7 C21 89.3(4) . . . . ?
O11 K2 O7 C21 -111.3(4) . . . . ?
O8 K2 O7 C21 11.3(3) . . . . ?
N3 K2 O7 C21 -159.0(4) . . . . ?
N4 K2 O7 C21 20.2(4) . . . . ?
O10 K2 O7 C20 -73.1(3) . . . . ?
O12 K2 O7 C20 83.0(4) . . . . ?
O9 K2 O7 C20 -130.9(3) . . . . ?
O11 K2 O7 C20 28.5(3) . . . . ?
O8 K2 O7 C20 151.0(4) . . . . ?
N3 K2 O7 C20 -19.2(3) . . . . ?
N4 K2 O7 C20 160.0(3) . . . . ?
C21 C22 O8 C23 176.4(4) . . . . ?
C21 C22 O8 K2 -51.5(5) . . . . ?
C24 C23 O8 C22 179.9(5) . . . . ?
C24 C23 O8 K2 49.6(5) . . . . ?
O10 K2 O8 C22 -42.4(4) . . . . ?
O12 K2 O8 C22 163.8(3) . . . . ?
O7 K2 O8 C22 21.4(3) . . . . ?
O9 K2 O8 C22 -96.4(3) . . . . ?
O11 K2 O8 C22 102.1(3) . . . . ?
N3 K2 O8 C22 31.0(4) . . . . ?
N4 K2 O8 C22 -149.3(4) . . . . ?
O10 K2 O8 C23 87.9(3) . . . . ?
O12 K2 O8 C23 -66.0(3) . . . . ?
O7 K2 O8 C23 151.6(4) . . . . ?
O9 K2 O8 C23 33.8(3) . . . . ?
O11 K2 O8 C23 -127.6(3) . . . . ?
N3 K2 O8 C23 161.3(3) . . . . ?
N4 K2 O8 C23 -19.1(3) . . . . ?
C28 C27 O9 C26 -178.0(4) . . . . ?
C28 C27 O9 K2 -54.3(5) . . . . ?
C25 C26 O9 C27 -176.9(4) . . . . ?
C25 C26 O9 K2 60.3(5) . . . . ?
O10 K2 O9 C27 24.7(3) . . . . ?
O12 K2 O9 C27 -99.8(3) . . . . ?
O7 K2 O9 C27 101.6(3) . . . . ?
O11 K2 O9 C27 -46.0(4) . . . . ?
O8 K2 O9 C27 158.3(3) . . . . ?
N3 K2 O9 C27 32.4(3) . . . . ?
N4 K2 O9 C27 -150.2(3) . . . . ?
O10 K2 O9 C26 147.2(4) . . . . ?
O12 K2 O9 C26 22.8(3) . . . . ?
O7 K2 O9 C26 -135.8(3) . . . . ?
O11 K2 O9 C26 76.5(4) . . . . ?
O8 K2 O9 C26 -79.1(3) . . . . ?
N3 K2 O9 C26 155.0(3) . . . . ?
N4 K2 O9 C26 -27.6(3) . . . . ?
C27 C28 O10 C29 161.6(5) . . . . ?
C27 C28 O10 K2 -36.9(6) . . . . ?
C30 C29 O10 C28 -167.9(5) . . . . ?
C30 C29 O10 K2 31.5(6) . . . . ?
O12 K2 O10 C28 87.5(4) . . . . ?
O7 K2 O10 C28 -110.9(4) . . . . ?
O9 K2 O10 C28 7.5(3) . . . . ?
O11 K2 O10 C28 148.9(4) . . . . ?
O8 K2 O10 C28 -61.0(4) . . . . ?
N3 K2 O10 C28 -164.8(4) . . . . ?
N4 K2 O10 C28 12.7(4) . . . . ?
O12 K2 O10 C29 -113.3(4) . . . . ?
O7 K2 O10 C29 48.3(4) . . . . ?
O9 K2 O10 C29 166.7(4) . . . . ?
O11 K2 O10 C29 -51.9(4) . . . . ?
O8 K2 O10 C29 98.2(4) . . . . ?
N3 K2 O10 C29 -5.6(4) . . . . ?
N4 K2 O10 C29 172.0(4) . . . . ?
C34 C33 O11 C32 170.9(4) . . . . ?
C34 C33 O11 K2 -55.7(4) . . . . ?
C31 C32 O11 C33 172.9(4) . . . . ?
C31 C32 O11 K2 43.6(5) . . . . ?
O10 K2 O11 C33 -98.2(3) . . . . ?
O12 K2 O11 C33 24.9(3) . . . . ?
O7 K2 O11 C33 167.7(3) . . . . ?
O9 K2 O11 C33 -41.6(4) . . . . ?
O8 K2 O11 C33 109.1(3) . . . . ?
N3 K2 O11 C33 -144.6(3) . . . . ?
N4 K2 O11 C33 38.3(3) . . . . ?
O10 K2 O11 C32 31.3(3) . . . . ?
O12 K2 O11 C32 154.5(4) . . . . ?
O7 K2 O11 C32 -62.7(3) . . . . ?
O9 K2 O11 C32 87.9(4) . . . . ?
O8 K2 O11 C32 -121.4(3) . . . . ?
N3 K2 O11 C32 -15.1(3) . . . . ?
N4 K2 O11 C32 167.9(3) . . . . ?
C33 C34 O12 C35 -172.4(4) . . . . ?
C33 C34 O12 K2 -38.7(5) . . . . ?
C36 C35 O12 C34 -165.5(4) . . . . ?
C36 C35 O12 K2 58.7(5) . . . . ?
O10 K2 O12 C34 90.9(3) . . . . ?
O7 K2 O12 C34 -59.8(4) . . . . ?
O9 K2 O12 C34 150.8(3) . . . . ?
O11 K2 O12 C34 7.9(3) . . . . ?
O8 K2 O12 C34 -113.5(3) . . . . ?
N3 K2 O12 C34 18.3(4) . . . . ?
N4 K2 O12 C34 -159.0(4) . . . . ?
O10 K2 O12 C35 -136.4(3) . . . . ?
O7 K2 O12 C35 72.9(4) . . . . ?
O9 K2 O12 C35 -76.5(3) . . . . ?
O11 K2 O12 C35 140.5(3) . . . . ?
O8 K2 O12 C35 19.1(3) . . . . ?
N3 K2 O12 C35 151.0(3) . . . . ?
N4 K2 O12 C35 -26.4(3) . . . . ?
C39 C40 O13 C37 9.5(17) . . . . ?
C38 C37 O13 C40 11.6(12) . . . . ?
