# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_xcd046
_database_code_depnum_ccdc_archive 'CCDC 1586627'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H74 As2 N2 Na2 O2'
_chemical_formula_sum            'C56 H74 As2 N2 Na2 O2'
_chemical_formula_weight         1002.99
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4020(6)
_cell_length_b                   10.5518(6)
_cell_length_c                   13.2663(8)
_cell_angle_alpha                82.314(5)
_cell_angle_beta                 75.737(5)
_cell_angle_gamma                69.727(4)
_cell_volume                     1321.93(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      1.58
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.8905
_exptl_absorpt_correction_T_min  0.7375
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.141
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12326
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         1.586
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_current           40mA
_diffrn_source_power             2kW
_diffrn_source_voltage           50kV
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4646
_reflns_number_total             7012
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.70.0.0 (STOE, 2017)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.045
_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)+(0.0642P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 OA-Na \\sim OB-Na
 with sigma of 0.004
 C25B-OB \\sim OB-C27B
 with sigma of 0.004
 C25A-OA \\sim OA-C27A
 with sigma of 0.004
3. Uiso/Uaniso restraints and constraints
C25A \\sim C26A \\sim C27A \\sim C28A \\sim OA: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C25B \\sim C26B \\sim C27B \\sim C28B \\sim OB: within 1.7A with sigma of 0.006
and sigma for terminal atoms of 0.012
4. Others
 Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(OB)=
 1-FVAR(1)
 Sof(OA)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27A)=Sof(H27A)=Sof(H27B)=
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C27A(H27A,H27B), C25A(H25A,H25B), C27B(H27C,H27D), C25B(H25C,H25D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C9(H9), C20(H20), C18(H18)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C28A(H28A,H28B,H28C),
 C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C28B(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
As As 0.73073(3) 0.18092(3) 0.34399(2) 0.04119(10) Uani 1 1 d . . . . .
Na Na 0.64050(13) 0.53461(12) 0.35033(10) 0.0568(3) Uani 1 1 d D . . . .
OA O 0.4993(6) 0.6954(4) 0.2552(5) 0.0699(16) Uani 0.630(6) 1 d D U P A 1
N N 0.5790(2) 0.3378(2) 0.35953(18) 0.0422(5) Uani 1 1 d . . . . .
C1 C 0.4574(3) 0.3299(3) 0.4249(2) 0.0425(6) Uani 1 1 d . . . . .
C2 C 0.3402(3) 0.4503(3) 0.4433(3) 0.0544(7) Uani 1 1 d . . . . .
H2 H 0.349329 0.533106 0.409889 0.065 Uiso 1 1 calc R . . . .
C3 C 0.2134(3) 0.4513(4) 0.5081(3) 0.0624(9) Uani 1 1 d . . . . .
H3 H 0.137254 0.533804 0.516282 0.075 Uiso 1 1 calc R . . . .
C4 C 0.1953(3) 0.3350(4) 0.5611(3) 0.0660(9) Uani 1 1 d . . . . .
H4 H 0.109449 0.336848 0.607951 0.079 Uiso 1 1 calc R . . . .
C5 C 0.3049(3) 0.2168(4) 0.5439(3) 0.0672(9) Uani 1 1 d . . . . .
H5 H 0.293549 0.135361 0.578709 0.081 Uiso 1 1 calc R . . . .
C6 C 0.4325(3) 0.2119(3) 0.4772(3) 0.0573(8) Uani 1 1 d . . . . .
H6 H 0.504848 0.127034 0.466448 0.069 Uiso 1 1 calc R . . . .
C7 C 0.7382(3) 0.0906(3) 0.2184(2) 0.0436(6) Uani 1 1 d . . . . .
C12 C 0.8633(3) -0.0159(3) 0.1855(3) 0.0511(7) Uani 1 1 d . . . . .
C11 C 0.8781(3) -0.0892(3) 0.1017(3) 0.0590(8) Uani 1 1 d . . . . .
H11 H 0.965154 -0.157506 0.078721 0.071 Uiso 1 1 calc R . . . .
C10 C 0.7701(3) -0.0666(3) 0.0499(3) 0.0563(8) Uani 1 1 d . . . . .
C9 C 0.6461(3) 0.0351(3) 0.0853(2) 0.0512(7) Uani 1 1 d . . . . .
H9 H 0.570356 0.051723 0.051969 0.061 Uiso 1 1 calc R . . . .
C8 C 0.6261(3) 0.1147(3) 0.1674(2) 0.0458(6) Uani 1 1 d . . . . .
C13 C 0.4853(3) 0.2216(3) 0.1964(3) 0.0576(8) Uani 1 1 d . . . . .
H13A H 0.438090 0.199979 0.266774 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.428052 0.224742 0.146873 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.498061 0.309733 0.194354 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.9841(3) -0.0534(3) 0.2396(3) 0.0675(10) Uani 1 1 d . . . . .
H15A H 1.022519 0.021144 0.229344 0.101 Uiso 1 1 calc GR . . . .
H15B H 1.057265 -0.134959 0.210331 0.101 Uiso 1 1 calc GR . . . .
H15C H 0.950869 -0.070847 0.314223 0.101 Uiso 1 1 calc GR . . . .
C14 C 0.7869(4) -0.1503(4) -0.0397(3) 0.0787(11) Uani 1 1 d . . . . .
H14A H 0.874800 -0.154389 -0.089774 0.118 Uiso 1 1 calc GR . . . .
H14B H 0.707826 -0.108644 -0.074151 0.118 Uiso 1 1 calc GR . . . .
H14C H 0.789029 -0.242081 -0.013043 0.118 Uiso 1 1 calc GR . . . .
C16 C 0.8697(3) 0.2770(3) 0.2834(2) 0.0410(6) Uani 1 1 d . . . . .
C21 C 0.8635(3) 0.3647(3) 0.1934(2) 0.0421(6) Uani 1 1 d . . . . .
C20 C 0.9539(3) 0.4417(3) 0.1671(2) 0.0472(6) Uani 1 1 d . . . . .
H20 H 0.945984 0.504603 0.108739 0.057 Uiso 1 1 calc R . . . .
C19 C 1.0548(3) 0.4300(3) 0.2227(2) 0.0465(6) Uani 1 1 d . . . . .
C18 C 1.0638(3) 0.3375(3) 0.3077(2) 0.0438(6) Uani 1 1 d . . . . .
H18 H 1.134880 0.324770 0.344928 0.053 Uiso 1 1 calc R . . . .
C17 C 0.9724(3) 0.2627(3) 0.3402(2) 0.0415(6) Uani 1 1 d . . . . .
C22 C 0.9864(3) 0.1712(3) 0.4372(3) 0.0557(7) Uani 1 1 d . . . . .
H22A H 0.907690 0.210507 0.494384 0.084 Uiso 1 1 calc GR . . . .
H22B H 1.074852 0.161562 0.456044 0.084 Uiso 1 1 calc GR . . . .
H22C H 0.985833 0.082172 0.424276 0.084 Uiso 1 1 calc GR . . . .
C24 C 0.7653(3) 0.3786(3) 0.1232(2) 0.0556(7) Uani 1 1 d . . . . .
H24A H 0.671259 0.387589 0.165436 0.083 Uiso 1 1 calc GR . . . .
H24B H 0.799122 0.298168 0.082321 0.083 Uiso 1 1 calc GR . . . .
H24C H 0.761641 0.459072 0.076084 0.083 Uiso 1 1 calc GR . . . .
C23 C 1.1500(3) 0.5147(3) 0.1924(3) 0.0623(8) Uani 1 1 d . . . . .
H23A H 1.217336 0.483998 0.127384 0.093 Uiso 1 1 calc GR . . . .
H23B H 1.200690 0.505541 0.247655 0.093 Uiso 1 1 calc GR . . . .
H23C H 1.093904 0.609751 0.182557 0.093 Uiso 1 1 calc GR . . . .
C28A C 0.4427(12) 0.6639(12) 0.0965(10) 0.092(3) Uani 0.630(6) 1 d . U P A 1
H28A H 0.543303 0.619238 0.070428 0.138 Uiso 0.630(6) 1 calc GR . P A 1
H28B H 0.417226 0.759595 0.072563 0.138 Uiso 0.630(6) 1 calc GR . P A 1
H28C H 0.389124 0.620279 0.070325 0.138 Uiso 0.630(6) 1 calc GR . P A 1
C27A C 0.4107(7) 0.6531(7) 0.2102(6) 0.0780(16) Uani 0.630(6) 1 d D U P A 1
H27A H 0.311945 0.708851 0.235952 0.094 Uiso 0.630(6) 1 calc R . P A 1
H27B H 0.419943 0.557873 0.233634 0.094 Uiso 0.630(6) 1 calc R . P A 1
C25A C 0.4762(7) 0.8364(6) 0.2566(6) 0.0797(17) Uani 0.630(6) 1 d D U P A 1
H25A H 0.475235 0.877824 0.185137 0.096 Uiso 0.630(6) 1 calc R . P A 1
H25B H 0.554846 0.848931 0.279001 0.096 Uiso 0.630(6) 1 calc R . P A 1
C26A C 0.3384(13) 0.9091(11) 0.3294(12) 0.096(3) Uani 0.630(6) 1 d . U P A 1
H26A H 0.261322 0.932812 0.292918 0.144 Uiso 0.630(6) 1 calc GR . P A 1
H26B H 0.344333 0.991630 0.351332 0.144 Uiso 0.630(6) 1 calc GR . P A 1
H26C H 0.321162 0.849460 0.390814 0.144 Uiso 0.630(6) 1 calc GR . P A 1
C27B C 0.5041(13) 0.7351(12) 0.1600(9) 0.081(3) Uani 0.370(6) 1 d D U P A 2
H27C H 0.599211 0.680066 0.124857 0.097 Uiso 0.370(6) 1 calc R . P A 2
H27D H 0.493799 0.831273 0.139765 0.097 Uiso 0.370(6) 1 calc R . P A 2
C25B C 0.3649(11) 0.8054(10) 0.3363(9) 0.069(2) Uani 0.370(6) 1 d D U P A 2
H25C H 0.360753 0.778092 0.411110 0.082 Uiso 0.370(6) 1 calc R . P A 2
H25D H 0.280997 0.798584 0.317974 0.082 Uiso 0.370(6) 1 calc R . P A 2
C26B C 0.365(2) 0.9490(17) 0.3170(19) 0.086(5) Uani 0.370(6) 1 d . U P A 2
H26D H 0.333894 0.987176 0.252289 0.130 Uiso 0.370(6) 1 calc GR . P A 2
H26E H 0.460495 0.950636 0.310940 0.130 Uiso 0.370(6) 1 calc GR . P A 2
H26F H 0.301629 1.002688 0.375181 0.130 Uiso 0.370(6) 1 calc GR . P A 2
C28B C 0.4000(19) 0.700(2) 0.1219(17) 0.093(5) Uani 0.370(6) 1 d . U P A 2
H28D H 0.385366 0.750820 0.056052 0.139 Uiso 0.370(6) 1 calc GR . P A 2
H28E H 0.311111 0.721947 0.173524 0.139 Uiso 0.370(6) 1 calc GR . P A 2
H28F H 0.434390 0.602508 0.110739 0.139 Uiso 0.370(6) 1 calc GR . P A 2
OB O 0.4927(10) 0.7144(8) 0.2733(6) 0.069(3) Uani 0.370(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As Na 3.5263(12) . ?
As N 1.842(2) . ?
As C7 2.000(3) . ?
As C16 1.997(3) . ?
Na OA 2.290(4) . ?
Na N 2.357(2) . ?
Na C2 2.823(3) 2_666 ?
Na C3 2.738(3) 2_666 ?
Na C4 3.040(3) 2_666 ?
Na C16 2.996(3) . ?
Na C21 2.944(3) . ?
Na OB 2.290(4) . ?
OA C27A 1.426(5) . ?
OA C25A 1.424(5) . ?
N C1 1.368(3) . ?
C1 C2 1.422(4) . ?
C1 C6 1.416(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C12 1.408(4) . ?
C7 C8 1.421(4) . ?
C12 C11 1.386(4) . ?
C12 C15 1.508(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(4) . ?
C10 C9 1.384(4) . ?
C10 C14 1.514(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.394(4) . ?
C8 C13 1.503(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C21 1.410(4) . ?
C16 C17 1.409(4) . ?
C21 C20 1.399(4) . ?
C21 C24 1.504(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(4) . ?
C19 C18 1.387(4) . ?
C19 C23 1.504(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(4) . ?
C17 C22 1.507(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A C27A 1.459(15) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.527(14) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.47(2) . ?
C27B OB 1.471(8) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.503(17) . ?
C25B OB 1.473(8) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

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
N As Na 37.74(7) . . ?
N As C7 109.36(11) . . ?
N As C16 94.05(10) . . ?
C7 As Na 122.75(9) . . ?
C16 As Na 58.07(8) . . ?
C16 As C7 100.04(11) . . ?
OA Na As 126.52(13) . . ?
OA Na N 106.41(15) . . ?
OA Na C2 127.13(17) . 2_666 ?
OA Na C3 133.09(15) . 2_666 ?
OA Na C4 109.08(15) . 2_666 ?
OA Na C16 129.60(17) . . ?
OA Na C21 104.46(18) . . ?
N Na As 28.59(5) . . ?
N Na C2 102.93(10) . 2_666 ?
N Na C3 117.20(11) . 2_666 ?
N Na C4 143.78(11) . 2_666 ?
N Na C16 62.01(8) . . ?
N Na C21 76.17(8) . . ?
C2 Na As 99.15(8) 2_666 . ?
C2 Na C4 48.30(9) 2_666 2_666 ?
C2 Na C16 102.92(9) 2_666 . ?
C2 Na C21 124.89(9) 2_666 . ?
C3 Na As 100.38(9) 2_666 . ?
C3 Na C2 28.75(9) 2_666 2_666 ?
C3 Na C4 26.95(11) 2_666 2_666 ?
C3 Na C16 87.81(9) 2_666 . ?
C3 Na C21 101.98(9) 2_666 . ?
C4 Na As 122.49(9) 2_666 . ?
C16 Na As 34.45(5) . . ?
C16 Na C4 99.22(9) . 2_666 ?
C21 Na As 54.77(6) . . ?
C21 Na C4 101.44(9) . 2_666 ?
C21 Na C16 27.46(8) . . ?
OB Na As 133.4(3) . . ?
OB Na N 111.4(3) . . ?
OB Na C4 103.2(3) . 2_666 ?
OB Na C16 137.0(2) . . ?
OB Na C21 111.2(2) . . ?
C27A OA Na 116.9(4) . . ?
C25A OA Na 123.0(4) . . ?
C25A OA C27A 118.9(5) . . ?
As N Na 113.68(10) . . ?
C1 N As 117.04(19) . . ?
C1 N Na 119.74(17) . . ?
N C1 C2 118.7(3) . . ?
N C1 C6 126.9(3) . . ?
C6 C1 C2 114.4(3) . . ?
Na C2 H2 103.8 2_666 . ?
C1 C2 Na 94.39(19) . 2_666 ?
C1 C2 H2 118.8 . . ?
C3 C2 Na 72.21(19) . 2_666 ?
C3 C2 C1 122.4(3) . . ?
C3 C2 H2 118.8 . . ?
Na C3 H3 102.4 2_666 . ?
C2 C3 Na 79.04(19) . 2_666 ?
C2 C3 H3 119.3 . . ?
C4 C3 Na 88.8(2) . 2_666 ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
Na C4 H4 111.5 2_666 . ?
C3 C4 Na 64.20(19) . 2_666 ?
C3 C4 H4 121.1 . . ?
C5 C4 Na 93.2(2) . 2_666 ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C12 C7 As 115.3(2) . . ?
C12 C7 C8 118.1(2) . . ?
C8 C7 As 126.28(19) . . ?
C7 C12 C15 121.5(3) . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 C15 118.2(3) . . ?
C12 C11 H11 118.8 . . ?
C12 C11 C10 122.5(3) . . ?
C10 C11 H11 118.8 . . ?
C11 C10 C14 121.7(3) . . ?
C9 C10 C11 116.5(3) . . ?
C9 C10 C14 121.7(3) . . ?
C10 C9 H9 118.2 . . ?
C10 C9 C8 123.6(3) . . ?
C8 C9 H9 118.2 . . ?
C7 C8 C13 124.0(2) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 C13 117.2(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
As C16 Na 87.48(9) . . ?
C21 C16 As 124.0(2) . . ?
C21 C16 Na 74.22(15) . . ?
C17 C16 As 116.6(2) . . ?
C17 C16 Na 105.23(16) . . ?
C17 C16 C21 119.2(2) . . ?
C16 C21 Na 78.32(15) . . ?
C16 C21 C24 123.1(2) . . ?
C20 C21 Na 99.75(17) . . ?
C20 C21 C16 118.7(2) . . ?
C20 C21 C24 118.1(3) . . ?
C24 C21 Na 93.02(17) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 C21 122.7(3) . . ?
C19 C20 H20 118.6 . . ?
C20 C19 C23 121.3(3) . . ?
C18 C19 C20 117.4(2) . . ?
C18 C19 C23 121.3(3) . . ?
C19 C18 H18 118.8 . . ?
C19 C18 C17 122.3(3) . . ?
C17 C18 H18 118.8 . . ?
C16 C17 C22 122.7(2) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 C22 117.8(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
OA C27A C28A 113.5(7) . . ?
OA C27A H27A 108.9 . . ?
OA C27A H27B 108.9 . . ?
C28A C27A H27A 108.9 . . ?
C28A C27A H27B 108.9 . . ?
H27A C27A H27B 107.7 . . ?
OA C25A H25A 109.1 . . ?
OA C25A H25B 109.1 . . ?
OA C25A C26A 112.5(7) . . ?
H25A C25A H25B 107.8 . . ?
C26A C25A H25A 109.1 . . ?
C26A C25A H25B 109.1 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
H27C C27B H27D 107.6 . . ?
C28B C27B H27C 108.6 . . ?
C28B C27B H27D 108.6 . . ?
OB C27B H27C 108.6 . . ?
OB C27B H27D 108.6 . . ?
OB C27B C28B 114.5(12) . . ?
H25C C25B H25D 108.2 . . ?
C26B C25B H25C 109.6 . . ?
C26B C25B H25D 109.6 . . ?
OB C25B H25C 109.6 . . ?
OB C25B H25D 109.6 . . ?
OB C25B C26B 110.1(11) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B OB Na 123.5(6) . . ?
C27B OB C25B 115.1(7) . . ?
C25B OB Na 120.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcd11
_database_code_depnum_ccdc_archive 'CCDC 1586629'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_audit_creation_date             2017-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1

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

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H70 As2 K2 N2 O2'
_chemical_formula_sum            'C56 H70 As2 K2 N2 O2'
_chemical_formula_weight         1031.18
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7359(5)
_cell_length_b                   10.7675(6)
_cell_length_c                   14.0129(7)
_cell_angle_alpha                67.450(4)
_cell_angle_beta                 81.984(4)
_cell_angle_gamma                76.104(4)
_cell_volume                     1315.14(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15022
_cell_measurement_temperature    210
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      1.58
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    1.47
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13130
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_min         1.576
_diffrn_ambient_temperature      210
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_current           40mA
_diffrn_source_power             2kW
_diffrn_source_voltage           50kV
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5097
_reflns_number_total             7205
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.70.0.0 (STOE, 2017)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.028
_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)+(0.0608P)²+0.9213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C18(H18), C20(H20)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
As As 0.19625(3) 0.70662(3) 0.81896(2) 0.04142(10) Uani 1 1 d . . . . .
K K 0.59097(8) 0.66394(8) 0.85328(6) 0.05158(18) Uani 1 1 d . . . . .
O O 0.7640(3) 0.4896(3) 0.7815(2) 0.0713(7) Uani 1 1 d . . . . .
N N 0.3577(3) 0.5692(3) 0.8433(2) 0.0432(5) Uani 1 1 d . . . . .
C1 C 0.3392(3) 0.4405(3) 0.9060(2) 0.0392(6) Uani 1 1 d . . . . .
C2 C 0.4601(3) 0.3311(3) 0.9247(2) 0.0449(6) Uani 1 1 d . . . . .
H2 H 0.548575 0.350689 0.894503 0.054 Uiso 1 1 calc R . . . .
C3 C 0.4520(4) 0.1966(3) 0.9859(3) 0.0514(7) Uani 1 1 d . . . . .
H3 H 0.534418 0.127429 0.994684 0.062 Uiso 1 1 calc R . . . .
C4 C 0.3254(4) 0.1618(3) 1.0344(3) 0.0547(8) Uani 1 1 d . . . . .
H4 H 0.321034 0.070936 1.077620 0.066 Uiso 1 1 calc R . . . .
C5 C 0.2050(4) 0.2659(3) 1.0170(3) 0.0518(8) Uani 1 1 d . . . . .
H5 H 0.117426 0.244428 1.048035 0.062 Uiso 1 1 calc R . . . .
C6 C 0.2106(3) 0.4002(3) 0.9554(3) 0.0473(7) Uani 1 1 d . . . . .
H6 H 0.126429 0.467358 0.945798 0.057 Uiso 1 1 calc R . . . .
C7 C 0.1129(3) 0.7236(3) 0.6897(2) 0.0425(6) Uani 1 1 d . . . . .
C8 C -0.0037(3) 0.8343(3) 0.6571(3) 0.0468(7) Uani 1 1 d . . . . .
C9 C -0.0859(3) 0.8449(3) 0.5792(3) 0.0517(8) Uani 1 1 d . . . . .
H9 H -0.162397 0.919859 0.557796 0.062 Uiso 1 1 calc R . . . .
C10 C -0.0586(4) 0.7489(4) 0.5327(3) 0.0509(7) Uani 1 1 d . . . . .
C11 C 0.0574(4) 0.6420(3) 0.5637(3) 0.0506(7) Uani 1 1 d . . . . .
H11 H 0.078934 0.577037 0.531355 0.061 Uiso 1 1 calc R . . . .
C12 C 0.1438(3) 0.6263(3) 0.6409(2) 0.0466(7) Uani 1 1 d . . . . .
C13 C -0.0445(4) 0.9447(3) 0.7036(3) 0.0566(8) Uani 1 1 d . . . . .
H13A H -0.078606 0.905279 0.775021 0.085 Uiso 1 1 calc GR . . . .
H13B H -0.118642 1.017215 0.664660 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.037604 0.982382 0.700971 0.085 Uiso 1 1 calc GR . . . .
C14 C -0.1535(4) 0.7585(4) 0.4521(3) 0.0658(10) Uani 1 1 d . . . . .
H14A H -0.234191 0.717612 0.486245 0.099 Uiso 1 1 calc GR . . . .
H14B H -0.100601 0.709927 0.408444 0.099 Uiso 1 1 calc GR . . . .
H14C H -0.186351 0.854257 0.409909 0.099 Uiso 1 1 calc GR . . . .
C15 C 0.2653(4) 0.5042(4) 0.6669(3) 0.0580(9) Uani 1 1 d . . . . .
H15A H 0.348961 0.531750 0.675916 0.087 Uiso 1 1 calc GR . . . .
H15B H 0.284265 0.469124 0.611118 0.087 Uiso 1 1 calc GR . . . .
H15C H 0.240870 0.433131 0.730440 0.087 Uiso 1 1 calc GR . . . .
C16 C 0.2997(3) 0.8601(3) 0.7651(2) 0.0413(6) Uani 1 1 d . . . . .
C17 C 0.4016(3) 0.8780(3) 0.6809(2) 0.0440(6) Uani 1 1 d . . . . .
C18 C 0.4787(3) 0.9804(3) 0.6568(3) 0.0497(7) Uani 1 1 d . . . . .
H18 H 0.548575 0.989632 0.602427 0.060 Uiso 1 1 calc R . . . .
C19 C 0.4564(4) 1.0694(3) 0.7101(3) 0.0505(7) Uani 1 1 d . . . . .
C20 C 0.3546(4) 1.0525(3) 0.7914(3) 0.0488(7) Uani 1 1 d . . . . .
H20 H 0.337046 1.112612 0.827750 0.059 Uiso 1 1 calc R . . . .
C21 C 0.2780(3) 0.9489(3) 0.8205(2) 0.0456(7) Uani 1 1 d . . . . .
C22 C 0.4327(4) 0.7873(4) 0.6175(3) 0.0549(8) Uani 1 1 d . . . . .
H22A H 0.449398 0.691626 0.663339 0.082 Uiso 1 1 calc GR . . . .
H22B H 0.516243 0.805408 0.572081 0.082 Uiso 1 1 calc GR . . . .
H22C H 0.352524 0.806527 0.576370 0.082 Uiso 1 1 calc GR . . . .
C23 C 0.5413(4) 1.1811(4) 0.6805(4) 0.0678(10) Uani 1 1 d . . . . .
H23A H 0.638652 1.145903 0.662231 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.539036 1.209737 0.738489 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.500608 1.259064 0.621699 0.102 Uiso 1 1 calc GR . . . .
C24 C 0.1750(4) 0.9332(4) 0.9142(3) 0.0577(8) Uani 1 1 d . . . . .
H24A H 0.080466 0.942616 0.894305 0.087 Uiso 1 1 calc GR . . . .
H24B H 0.175173 1.003735 0.941262 0.087 Uiso 1 1 calc GR . . . .
H24C H 0.203587 0.843346 0.967090 0.087 Uiso 1 1 calc GR . . . .
C25 C 0.7567(5) 0.4256(5) 0.7118(3) 0.0723(11) Uani 1 1 d . . . . .
H25A H 0.798131 0.473515 0.643386 0.087 Uiso 1 1 calc R . . . .
H25B H 0.658280 0.424612 0.704783 0.087 Uiso 1 1 calc R . . . .
C26 C 0.8410(5) 0.2814(5) 0.7590(4) 0.0826(13) Uani 1 1 d . . . . .
H26A H 0.878112 0.241252 0.706177 0.099 Uiso 1 1 calc R . . . .
H26B H 0.783833 0.221972 0.811801 0.099 Uiso 1 1 calc R . . . .
C27 C 0.9590(5) 0.3035(6) 0.8061(5) 0.0905(15) Uani 1 1 d . . . . .
H27A H 0.990388 0.223645 0.867994 0.109 Uiso 1 1 calc R . . . .
H27B H 1.040124 0.320224 0.756425 0.109 Uiso 1 1 calc R . . . .
C28 C 0.8946(4) 0.4272(5) 0.8333(4) 0.0715(11) Uani 1 1 d . . . . .
H28A H 0.876316 0.400481 0.908365 0.086 Uiso 1 1 calc R . . . .
H28B H 0.958745 0.491937 0.810470 0.086 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As K 3.8352(8) . ?
As N 1.850(3) . ?
As C7 2.014(3) . ?
As C16 1.986(3) . ?
K O 2.614(3) . ?
K N 2.744(3) . ?
K C1 3.236(3) 2_667 ?
K C2 3.100(3) 2_667 ?
K C3 3.088(3) 2_667 ?
K C4 3.165(3) 2_667 ?
K C5 3.255(3) 2_667 ?
K C6 3.283(3) 2_667 ?
K C16 3.183(3) . ?
K C17 3.079(3) . ?
K C22 3.482(4) . ?
K C28 3.465(4) . ?
O C25 1.412(5) . ?
O C28 1.437(5) . ?
N C1 1.367(4) . ?
C1 C2 1.423(4) . ?
C1 C6 1.424(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.412(4) . ?
C7 C12 1.413(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.514(5) . ?
C9 H9 0.9400 . ?
C9 C10 1.378(5) . ?
C10 C11 1.385(5) . ?
C10 C14 1.515(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.398(4) . ?
C12 C15 1.505(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.416(4) . ?
C16 C21 1.410(4) . ?
C17 C18 1.391(4) . ?
C17 C22 1.511(5) . ?
C18 H18 0.9400 . ?
C18 C19 1.388(5) . ?
C19 C20 1.387(5) . ?
C19 C23 1.517(5) . ?
C20 H20 0.9400 . ?
C20 C21 1.391(4) . ?
C21 C24 1.518(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 C26 1.507(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.509(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.495(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?

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
N As K 41.65(8) . . ?
N As C7 108.62(12) . . ?
N As C16 95.10(11) . . ?
C7 As K 125.53(9) . . ?
C16 As K 55.98(8) . . ?
C16 As C7 101.47(12) . . ?
O K N 93.03(8) . . ?
O K C1 105.04(9) . 2_667 ?
O K C2 130.66(9) . 2_667 ?
O K C3 144.94(9) . 2_667 ?
O K C4 126.69(10) . 2_667 ?
O K C5 103.17(9) . 2_667 ?
O K C6 94.00(9) . 2_667 ?
O K C16 128.55(9) . . ?
O K C17 109.60(9) . . ?
O K C22 85.14(9) . . ?
O K C28 22.18(9) . . ?
N K C1 108.14(8) . 2_667 ?
N K C2 99.92(8) . 2_667 ?
N K C3 112.79(9) . 2_667 ?
N K C4 137.84(9) . 2_667 ?
N K C5 150.84(9) . 2_667 ?
N K C6 132.23(8) . 2_667 ?
N K C16 56.49(7) . . ?
N K C17 69.25(8) . . ?
N K C22 61.50(8) . . ?
N K C28 109.23(9) . . ?
C1 K C5 44.46(8) 2_667 2_667 ?
C1 K C6 25.21(8) 2_667 2_667 ?
C1 K C22 166.34(8) 2_667 . ?
C1 K C28 85.38(10) 2_667 . ?
C2 K C1 25.83(7) 2_667 2_667 ?
C2 K C4 45.37(9) 2_667 2_667 ?
C2 K C5 51.26(9) 2_667 2_667 ?
C2 K C6 43.91(8) 2_667 2_667 ?
C2 K C16 97.35(8) 2_667 . ?
C2 K C22 142.31(9) 2_667 . ?
C2 K C28 111.16(10) 2_667 . ?
C3 K C1 45.74(8) 2_667 2_667 ?
C3 K C2 25.90(8) 2_667 2_667 ?
C3 K C4 25.53(9) 2_667 2_667 ?
C3 K C5 43.81(9) 2_667 2_667 ?
C3 K C6 51.17(9) 2_667 2_667 ?
C3 K C16 86.32(9) 2_667 . ?
C3 K C22 127.46(9) 2_667 . ?
C3 K C28 122.76(10) 2_667 . ?
C4 K C1 53.31(8) 2_667 2_667 ?
C4 K C5 24.95(9) 2_667 2_667 ?
C4 K C6 44.03(8) 2_667 2_667 ?
C4 K C16 98.76(9) 2_667 . ?
C4 K C22 127.35(9) 2_667 . ?
C4 K C28 106.45(10) 2_667 . ?
C5 K C6 24.37(8) 2_667 2_667 ?
C5 K C22 142.93(9) 2_667 . ?
C5 K C28 81.98(10) 2_667 . ?
C6 K C22 166.25(9) 2_667 . ?
C6 K C28 71.91(9) 2_667 . ?
C16 K C1 122.59(8) . 2_667 ?
C16 K C5 123.64(9) . 2_667 ?
C16 K C6 137.44(8) . 2_667 ?
C16 K C22 44.98(8) . . ?
C16 K C28 150.52(9) . . ?
C17 K C1 145.34(8) . 2_667 ?
C17 K C2 119.55(8) . 2_667 ?
C17 K C3 101.81(9) . 2_667 ?
C17 K C4 104.17(9) . 2_667 ?
C17 K C5 125.20(9) . 2_667 ?
C17 K C6 148.15(9) . 2_667 ?
C17 K C16 26.07(8) . . ?
C17 K C22 25.69(8) . . ?
C17 K C28 128.85(10) . . ?
C28 K C22 106.09(10) . . ?
C25 O K 136.1(3) . . ?
C25 O C28 108.9(3) . . ?
C28 O K 114.5(2) . . ?
As N K 111.73(11) . . ?
C1 N As 116.1(2) . . ?
C1 N K 121.42(18) . . ?
N C1 K 117.62(18) . 2_667 ?
N C1 C2 118.0(3) . . ?
N C1 C6 127.6(3) . . ?
C2 C1 K 71.75(16) . 2_667 ?
C2 C1 C6 114.4(3) . . ?
C6 C1 K 79.26(17) . 2_667 ?
K C2 H2 112.2 2_667 . ?
C1 C2 K 82.41(17) . 2_667 ?
C1 C2 H2 118.8 . . ?
C3 C2 K 76.57(19) . 2_667 ?
C3 C2 C1 122.4(3) . . ?
C3 C2 H2 118.8 . . ?
K C3 H3 113.1 2_667 . ?
C2 C3 K 77.53(19) . 2_667 ?
C2 C3 H3 119.2 . . ?
C4 C3 K 80.3(2) . 2_667 ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
K C4 H4 114.3 2_667 . ?
C3 C4 K 74.2(2) . 2_667 ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.6(3) . . ?
C5 C4 K 81.2(2) . 2_667 ?
C5 C4 H4 121.2 . . ?
K C5 H5 118.8 2_667 . ?
C4 C5 K 73.87(19) . 2_667 ?
C4 C5 H5 119.1 . . ?
C6 C5 K 78.95(19) . 2_667 ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
K C6 H6 119.8 2_667 . ?
C1 C6 K 75.53(17) . 2_667 ?
C1 C6 H6 118.8 . . ?
C5 C6 K 76.69(19) . 2_667 ?
C5 C6 C1 122.3(3) . . ?
C5 C6 H6 118.8 . . ?
C8 C7 As 114.1(2) . . ?
C8 C7 C12 118.3(3) . . ?
C12 C7 As 126.7(2) . . ?
C7 C8 C13 122.3(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 C13 117.6(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 117.6(3) . . ?
C9 C10 C14 121.2(3) . . ?
C11 C10 C14 121.2(3) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.9(3) . . ?
C12 C11 H11 118.6 . . ?
C7 C12 C15 124.1(3) . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 C15 116.8(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
As C16 K 92.88(10) . . ?
C17 C16 As 124.1(2) . . ?
C17 C16 K 72.85(17) . . ?
C21 C16 As 117.1(2) . . ?
C21 C16 K 100.33(18) . . ?
C21 C16 C17 118.6(3) . . ?
C16 C17 K 81.08(17) . . ?
C16 C17 C22 122.4(3) . . ?
C18 C17 K 95.53(19) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 C22 118.5(3) . . ?
C22 C17 K 92.25(19) . . ?
K C18 H18 107.3 . . ?
C17 C18 K 61.15(17) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 K 101.3(2) . . ?
C19 C18 C17 122.5(3) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C23 120.9(3) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C23 121.2(3) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C24 122.0(3) . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 C24 117.9(3) . . ?
K C22 H22A 56.0 . . ?
K C22 H22B 98.3 . . ?
K C22 H22C 152.1 . . ?
C17 C22 K 62.06(17) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O C25 H25A 110.8 . . ?
O C25 H25B 110.8 . . ?
O C25 C26 104.8(4) . . ?
H25A C25 H25B 108.9 . . ?
C26 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C25 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C25 C26 C27 102.1(4) . . ?
H26A C26 H26B 109.2 . . ?
C27 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 C26 104.3(4) . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
K C28 H28A 77.5 . . ?
K C28 H28B 96.0 . . ?
O C28 K 43.36(17) . . ?
O C28 C27 107.1(4) . . ?
O C28 H28A 110.3 . . ?
O C28 H28B 110.3 . . ?
C27 C28 K 147.3(3) . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?

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
As N C1 K -98.50(19) . . . 2_667 ?
As N C1 C2 178.5(2) . . . . ?
As N C1 C6 -0.6(4) . . . . ?
As C7 C8 C9 -169.5(2) . . . . ?
As C7 C8 C13 10.6(4) . . . . ?
As C7 C12 C11 167.9(2) . . . . ?
As C7 C12 C15 -11.8(5) . . . . ?
As C16 C17 K -81.6(2) . . . . ?
As C16 C17 C18 -173.0(2) . . . . ?
As C16 C17 C22 5.4(4) . . . . ?
As C16 C21 C20 175.4(2) . . . . ?
As C16 C21 C24 -2.9(4) . . . . ?
K As N C1 145.1(3) . . . . ?
K O C25 C26 -141.6(3) . . . . ?
K O C28 C27 163.2(3) . . . . ?
K N C1 K 43.0(3) . . . 2_667 ?
K N C1 C2 -40.0(3) . . . . ?
K N C1 C6 140.9(3) . . . . ?
K C1 C2 C3 68.8(3) 2_667 . . . ?
K C1 C6 C5 -63.6(3) 2_667 . . . ?
K C2 C3 C4 70.3(3) 2_667 . . . ?
K C3 C4 C5 70.8(3) 2_667 . . . ?
K C4 C5 C6 65.6(3) 2_667 . . . ?
K C5 C6 C1 63.0(3) 2_667 . . . ?
K C16 C17 C18 -91.4(3) . . . . ?
K C16 C17 C22 87.0(3) . . . . ?
K C16 C21 C20 76.8(3) . . . . ?
K C16 C21 C24 -101.6(3) . . . . ?
K C17 C18 C19 -85.1(3) . . . . ?
K C18 C19 C20 -61.7(3) . . . . ?
K C18 C19 C23 118.0(3) . . . . ?
O C25 C26 C27 -36.1(5) . . . . ?
N C1 C2 K 112.2(2) . . . 2_667 ?
N C1 C2 C3 -179.0(3) . . . . ?
N C1 C6 K -116.7(3) . . . 2_667 ?
N C1 C6 C5 179.7(3) . . . . ?
C1 C2 C3 K -71.8(3) . . . 2_667 ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C2 C1 C6 K 64.1(2) . . . 2_667 ?
C2 C1 C6 C5 0.5(5) . . . . ?
C2 C3 C4 K -68.8(3) . . . 2_667 ?
C2 C3 C4 C5 2.0(5) . . . . ?
C3 C4 C5 K -66.9(3) . . . 2_667 ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 K -63.0(3) . . . 2_667 ?
C4 C5 C6 C1 0.0(5) . . . . ?
C6 C1 C2 K -68.6(2) . . . 2_667 ?
C6 C1 C2 C3 0.2(4) . . . . ?
C7 As N K 122.95(12) . . . . ?
C7 As N C1 -91.9(2) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
C8 C7 C12 C15 179.4(3) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C8 C9 C10 C14 176.9(3) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
C10 C11 C12 C7 -0.2(5) . . . . ?
C10 C11 C12 C15 179.5(3) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
C12 C7 C8 C13 -179.2(3) . . . . ?
C13 C8 C9 C10 -179.3(3) . . . . ?
C14 C10 C11 C12 -177.2(3) . . . . ?
C16 As N K 19.02(13) . . . . ?
C16 As N C1 164.1(2) . . . . ?
C16 C17 C18 K 82.9(3) . . . . ?
C16 C17 C18 C19 -2.2(5) . . . . ?
C16 C17 C22 K -80.9(3) . . . . ?
C17 C16 C21 C20 0.8(4) . . . . ?
C17 C16 C21 C24 -177.6(3) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C17 C18 C19 C23 -179.1(3) . . . . ?
C18 C17 C22 K 97.5(3) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C19 C20 C21 C16 -1.9(5) . . . . ?
C19 C20 C21 C24 176.5(3) . . . . ?
C21 C16 C17 K 92.6(2) . . . . ?
C21 C16 C17 C18 1.2(4) . . . . ?
C21 C16 C17 C22 179.6(3) . . . . ?
C22 C17 C18 K -95.6(3) . . . . ?
C22 C17 C18 C19 179.3(3) . . . . ?
C23 C19 C20 C21 -178.8(3) . . . . ?
C25 O C28 K -172.8(4) . . . . ?
C25 O C28 C27 -9.6(5) . . . . ?
C25 C26 C27 C28 29.7(5) . . . . ?
C26 C27 C28 K 8.0(9) . . . . ?
C26 C27 C28 O -13.6(5) . . . . ?
C28 O C25 C26 28.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcd023
_database_code_depnum_ccdc_archive 'CCDC 1586628'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_audit_creation_date             2017-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1

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

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.6(C32 H47 As Li N O2), 0.4(C32 H45 As Li N O2)'
_chemical_formula_sum            'C32 H46.20 As Li N O2'
_chemical_formula_weight         558.76
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
Li Li -0.0003 0.0001 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7629(4)
_cell_length_b                   16.3472(4)
_cell_length_c                   10.4418(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.809(3)
_cell_angle_gamma                90
_cell_volume                     1567.86(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27047
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.07
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.11
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.7892
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.159
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.220
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_current           40mA
_diffrn_source_power             2kW
_diffrn_source_voltage           50kV
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5655
_reflns_number_total             8466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.70.0.0 (STOE, 2017)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.570
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.008(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8466
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      0.941
_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)+(0.1088P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30B-C31B
 1.5 with sigma of 0.02
 C31A-C32A \\sim C29A-C30A
 with sigma of 0.02
 C32B-C31B \\sim C29B-C30B
 with sigma of 0.02
 C29B-O2B \\sim O2B-C32B
 with sigma of 0.02
 C31A-O2A \\sim O2A-C29A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim Li: within
1.7A with sigma of 0.002 and sigma for terminal atoms of 0.004
N \\sim C1A \\sim C1AA \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim Li: within
1.7A with sigma of 0.002 and sigma for terminal atoms of 0.004
O2B \\sim C29B \\sim C30B \\sim C31B \\sim C32B: within 1.7A with sigma of
0.002 and sigma for terminal atoms of 0.004
As \\sim O1 \\sim O2B \\sim N \\sim Li: within 1.7A with sigma of 0.002 and
sigma for terminal atoms of 0.004
O2A \\sim C29A \\sim C30A \\sim C31A \\sim C32A: within 1.7A with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(O2A) = Uanis(O2B)
4. Others
 Fixed Sof: O2A(0.6) O2B(0.4) C1A(0.6) C2A(0.6) H2A(0.6) C3A(0.6) H3A(0.6)
 C1AA(0.6) H1AA(0.6) C4A(0.6) H4A(0.6) C5A(0.6) H5A(0.6) C1B(0.4) C2B(0.4)
 H2B(0.4) C3B(0.4) H3B(0.4) C4B(0.4) H4B(0.4) C5B(0.4) H5B(0.4) C6B(0.4)
 H6B(0.4) C29A(0.6) H29A(0.6) H29B(0.6) C29B(0.4) H29C(0.4) H29D(0.4) C30A(0.6)
 H30A(0.6) H30B(0.6) H30C(0.6) C30B(0.4) H30D(0.4) H30E(0.4) C31A(0.6)
 H31A(0.6) H31B(0.6) C31B(0.4) H31C(0.4) H31D(0.4) C32A(0.6) H32A(0.6)
 H32B(0.6) H32C(0.6) C32B(0.4) H32D(0.4) H32E(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C29A(H29A,H29B), C29B(H29C,H29D), C30B(H30D,
 H30E), C31A(H31A,H31B), C31B(H31C,H31D), C32B(H32D,H32E)
5.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C1AA(H1AA), C4A(H4A), C5A(H5A), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C9(H9), C11(H11), C18(H18), C20(H20)
5.c Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C1AA,C4A,C5A), C1B(C2B,C3B,C4B,C5B,C6B)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C30A(H30A,H30B,H30C), C32A(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
As As 0.16668(5) 0.74142(4) 0.39069(5) 0.04284(18) Uani 1 1 d . U . . .
O1 O -0.2304(5) 0.8490(3) 0.3534(5) 0.0580(11) Uani 1 1 d . U . . .
O2A O -0.3386(15) 0.7219(9) 0.1213(13) 0.084(2) Uani 0.6 1 d D U P A 1
O2B O -0.350(2) 0.7018(13) 0.154(2) 0.084(2) Uani 0.4 1 d D U P A 2
N N 0.0106(6) 0.7564(3) 0.2370(5) 0.0557(12) Uani 1 1 d . U . . .
C1A C 0.0503(8) 0.8153(4) 0.1496(7) 0.0554(14) Uani 0.6 1 d . U P B 1
C2A C 0.1894(7) 0.8435(5) 0.1653(7) 0.0567(15) Uani 0.6 1 d G U P B 1
H2A H 0.270138 0.825766 0.240459 0.068 Uiso 0.6 1 calc R . P B 1
C3A C 0.2103(7) 0.8977(5) 0.0709(8) 0.0598(16) Uani 0.6 1 d G U P B 1
H3A H 0.305287 0.916952 0.081641 0.072 Uiso 0.6 1 calc R . P B 1
C1AA C 0.0921(9) 0.9236(4) -0.0391(7) 0.0607(16) Uani 0.6 1 d G U P B 1
H1AA H 0.106348 0.960627 -0.103543 0.073 Uiso 0.6 1 calc R . P B 1
C4A C -0.0470(8) 0.8954(5) -0.0547(6) 0.0604(16) Uani 0.6 1 d G U P B 1
H4A H -0.127742 0.913117 -0.129910 0.072 Uiso 0.6 1 calc R . P B 1
C5A C -0.0679(7) 0.8412(4) 0.0396(8) 0.0578(15) Uani 0.6 1 d G U P B 1
H5A H -0.162893 0.821930 0.028906 0.069 Uiso 0.6 1 calc R . P B 1
C1B C -0.0054(14) 0.7995(7) 0.1191(11) 0.0593(16) Uani 0.4 1 d . U P B 2
C2B C 0.1134(12) 0.8456(8) 0.1172(11) 0.062(2) Uani 0.4 1 d G U P B 2
H2B H 0.204162 0.840399 0.188881 0.074 Uiso 0.4 1 calc R . P B 2
C3B C 0.0996(13) 0.8994(7) 0.0105(13) 0.065(2) Uani 0.4 1 d G U P B 2
H3B H 0.180825 0.930962 0.009159 0.078 Uiso 0.4 1 calc R . P B 2
C4B C -0.0331(15) 0.9070(7) -0.0944(11) 0.066(2) Uani 0.4 1 d G U P B 2
H4B H -0.042619 0.943815 -0.167382 0.079 Uiso 0.4 1 calc R . P B 2
C5B C -0.1520(12) 0.8609(8) -0.0925(11) 0.067(2) Uani 0.4 1 d G U P B 2
H5B H -0.242729 0.866105 -0.164204 0.080 Uiso 0.4 1 calc R . P B 2
C6B C -0.1382(12) 0.8071(7) 0.0142(13) 0.0643(19) Uani 0.4 1 d G U P B 2
H6B H -0.219396 0.775542 0.015517 0.077 Uiso 0.4 1 calc R . P B 2
C7 C 0.2775(6) 0.6420(3) 0.3690(6) 0.0400(12) Uani 1 1 d . . . . .
C8 C 0.3836(6) 0.6151(4) 0.4896(6) 0.0460(13) Uani 1 1 d . . . . .
C9 C 0.4737(7) 0.5499(4) 0.4867(8) 0.0522(15) Uani 1 1 d . . . . .
H9 H 0.544796 0.532420 0.569350 0.063 Uiso 1 1 calc R . . . .
C10 C 0.4631(7) 0.5100(4) 0.3682(8) 0.0559(16) Uani 1 1 d . . . . .
C11 C 0.3611(7) 0.5378(4) 0.2496(7) 0.0515(15) Uani 1 1 d . . . . .
H11 H 0.353961 0.511692 0.166290 0.062 Uiso 1 1 calc R . . . .
C12 C 0.2674(7) 0.6032(3) 0.2475(7) 0.0457(13) Uani 1 1 d . . . . .
C13 C 0.1610(8) 0.6277(5) 0.1085(7) 0.0536(16) Uani 1 1 d . . . . .
H13A H 0.061254 0.624761 0.109917 0.080 Uiso 1 1 calc GR . . . .
H13B H 0.171384 0.590303 0.039009 0.080 Uiso 1 1 calc GR . . . .
H13C H 0.181985 0.683696 0.087364 0.080 Uiso 1 1 calc GR . . . .
C14 C 0.4067(8) 0.6552(5) 0.6261(7) 0.0585(17) Uani 1 1 d . . . . .
H14A H 0.416492 0.714468 0.617789 0.088 Uiso 1 1 calc GR . . . .
H14B H 0.495448 0.633454 0.693595 0.088 Uiso 1 1 calc GR . . . .
H14C H 0.323140 0.643695 0.655065 0.088 Uiso 1 1 calc GR . . . .
C15 C 0.5622(9) 0.4400(5) 0.3657(11) 0.077(2) Uani 1 1 d . . . . .
H15A H 0.628258 0.456837 0.317724 0.116 Uiso 1 1 calc GR . . . .
H15B H 0.503830 0.393289 0.318442 0.116 Uiso 1 1 calc GR . . . .
H15C H 0.619177 0.424234 0.459139 0.116 Uiso 1 1 calc GR . . . .
C16 C 0.0573(6) 0.6932(3) 0.5015(6) 0.0380(11) Uani 1 1 d . . . . .
C17 C 0.0611(6) 0.7365(5) 0.6186(5) 0.0433(11) Uani 1 1 d . . . . .
C18 C -0.0032(7) 0.7044(4) 0.7059(6) 0.0494(14) Uani 1 1 d . . . . .
H18 H -0.000921 0.734795 0.784093 0.059 Uiso 1 1 calc R . . . .
C19 C -0.0718(7) 0.6281(4) 0.6825(6) 0.0468(13) Uani 1 1 d . . . . .
C20 C -0.0789(6) 0.5873(4) 0.5656(6) 0.0435(13) Uani 1 1 d . . . . .
H20 H -0.129036 0.536473 0.546706 0.052 Uiso 1 1 calc R . . . .
C21 C -0.0157(6) 0.6171(3) 0.4732(6) 0.0390(11) Uani 1 1 d . . . . .
C22 C -0.0243(7) 0.5654(4) 0.3520(6) 0.0464(13) Uani 1 1 d . . . . .
H22A H -0.036217 0.600669 0.273105 0.070 Uiso 1 1 calc GR . . . .
H22B H -0.107763 0.528222 0.332071 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.065357 0.533363 0.371644 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.1331(9) 0.8199(4) 0.6523(8) 0.0612(18) Uani 1 1 d . . . . .
H23A H 0.234837 0.815880 0.657062 0.092 Uiso 1 1 calc GR . . . .
H23B H 0.129262 0.838402 0.740321 0.092 Uiso 1 1 calc GR . . . .
H23C H 0.081574 0.859104 0.581408 0.092 Uiso 1 1 calc GR . . . .
C24 C -0.1418(8) 0.5942(6) 0.7820(7) 0.065(2) Uani 1 1 d . . . . .
H24A H -0.091661 0.616469 0.873032 0.098 Uiso 1 1 calc GR . . . .
H24B H -0.133747 0.534388 0.784825 0.098 Uiso 1 1 calc GR . . . .
H24C H -0.244681 0.609862 0.751996 0.098 Uiso 1 1 calc GR . . . .
C25 C -0.1694(10) 0.9259(5) 0.3288(9) 0.074(2) Uani 1 1 d . . . . .
H25A H -0.080765 0.914843 0.305884 0.088 Uiso 1 1 calc R . . . .
H25B H -0.140694 0.959222 0.412993 0.088 Uiso 1 1 calc R . . . .
C26 C -0.2723(14) 0.9721(6) 0.2186(11) 0.099(3) Uani 1 1 d . . . . .
H26A H -0.294585 0.941290 0.133432 0.148 Uiso 1 1 calc GR . . . .
H26B H -0.229515 1.024985 0.209226 0.148 Uiso 1 1 calc GR . . . .
H26C H -0.362029 0.980955 0.239001 0.148 Uiso 1 1 calc GR . . . .
C27 C -0.2974(14) 0.8512(6) 0.4523(14) 0.105(4) Uani 1 1 d . . . . .
H27A H -0.377881 0.891443 0.424868 0.127 Uiso 1 1 calc R . . . .
H27B H -0.225785 0.869723 0.539625 0.127 Uiso 1 1 calc R . . . .
C28 C -0.3552(11) 0.7713(6) 0.4723(10) 0.080(2) Uani 1 1 d . . . . .
H28A H -0.435740 0.756158 0.389975 0.119 Uiso 1 1 calc GR . . . .
H28B H -0.390486 0.774260 0.549578 0.119 Uiso 1 1 calc GR . . . .
H28C H -0.278053 0.730075 0.490744 0.119 Uiso 1 1 calc GR . . . .
C29A C -0.4817(19) 0.741(2) 0.1106(15) 0.084(2) Uani 0.6 1 d D U P A 1
H29A H -0.484771 0.778914 0.183225 0.101 Uiso 0.6 1 calc R . P A 1
H29B H -0.537960 0.690916 0.113861 0.101 Uiso 0.6 1 calc R . P A 1
C29B C -0.500(3) 0.745(3) 0.080(3) 0.087(2) Uani 0.4 1 d D U P A 2
H29C H -0.558381 0.747511 0.141360 0.105 Uiso 0.4 1 calc R . P A 2
H29D H -0.484272 0.801272 0.053844 0.105 Uiso 0.4 1 calc R . P A 2
C30A C -0.5400(18) 0.7827(13) -0.0345(17) 0.094(3) Uani 0.6 1 d D U P A 1
H30A H -0.619155 0.749787 -0.095606 0.141 Uiso 0.6 1 calc GR . P A 1
H30B H -0.460638 0.786743 -0.071808 0.141 Uiso 0.6 1 calc GR . P A 1
H30C H -0.576210 0.837649 -0.025951 0.141 Uiso 0.6 1 calc GR . P A 1
C30B C -0.574(3) 0.6995(17) -0.036(3) 0.092(3) Uani 0.4 1 d D U P A 2
H30D H -0.570233 0.726240 -0.119197 0.110 Uiso 0.4 1 calc R . P A 2
H30E H -0.677437 0.690891 -0.043782 0.110 Uiso 0.4 1 calc R . P A 2
C31A C -0.3120(15) 0.6626(10) 0.0326(16) 0.079(2) Uani 0.6 1 d D U P A 1
H31A H -0.205661 0.653951 0.059200 0.095 Uiso 0.6 1 calc R . P A 1
H31B H -0.346536 0.684644 -0.061213 0.095 Uiso 0.6 1 calc R . P A 1
C31B C -0.486(3) 0.6169(16) -0.006(3) 0.092(3) Uani 0.4 1 d D U P A 2
H31C H -0.552270 0.574497 0.007835 0.111 Uiso 0.4 1 calc R . P A 2
H31D H -0.467822 0.602097 -0.090931 0.111 Uiso 0.4 1 calc R . P A 2
C32A C -0.3850(17) 0.5799(10) 0.0324(17) 0.082(3) Uani 0.6 1 d D U P A 1
H32A H -0.483020 0.580475 -0.035687 0.124 Uiso 0.6 1 calc GR . P A 1
H32B H -0.391550 0.569617 0.122625 0.124 Uiso 0.6 1 calc GR . P A 1
H32C H -0.327261 0.536663 0.010219 0.124 Uiso 0.6 1 calc GR . P A 1
C32B C -0.354(3) 0.6094(18) 0.100(3) 0.089(2) Uani 0.4 1 d D U P A 2
H32D H -0.272018 0.597009 0.068143 0.107 Uiso 0.4 1 calc R . P A 2
H32E H -0.358260 0.568505 0.168918 0.107 Uiso 0.4 1 calc R . P A 2
Li Li -0.1740(13) 0.7545(11) 0.2708(13) 0.071(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As N 1.816(6) . ?
As C7 2.008(5) . ?
As C16 1.985(5) . ?
O1 C25 1.451(9) . ?
O1 C27 1.397(10) . ?
O1 Li 1.938(16) . ?
O2A C29A 1.398(18) . ?
O2A C31A 1.425(16) . ?
O2A Li 1.90(2) . ?
O2B C29B 1.57(3) . ?
O2B C32B 1.61(3) . ?
O2B Li 1.94(3) . ?
N C1A 1.465(7) . ?
N C1B 1.380(9) . ?
N Li 1.951(13) . ?
C1A C2A 1.3900 . ?
C1A C5A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C1AA 1.3900 . ?
C1AA C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C7 C8 1.403(9) . ?
C7 C12 1.391(9) . ?
C8 C9 1.388(9) . ?
C8 C14 1.514(10) . ?
C9 C10 1.371(10) . ?
C10 C11 1.376(10) . ?
C10 C15 1.506(9) . ?
C11 C12 1.402(8) . ?
C12 C13 1.525(10) . ?
C16 C17 1.402(8) . ?
C16 C21 1.414(7) . ?
C17 C18 1.374(9) . ?
C17 C23 1.519(10) . ?
C18 C19 1.397(9) . ?
C19 C20 1.372(9) . ?
C19 C24 1.528(9) . ?
C20 C21 1.398(8) . ?
C21 C22 1.501(8) . ?
C25 C26 1.455(13) . ?
C27 C28 1.465(13) . ?
C29A C30A 1.58(3) . ?
C29B C30B 1.39(3) . ?
C30B C31B 1.57(2) . ?
C31A C32A 1.53(2) . ?
C31B C32B 1.40(3) . ?

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
N As C7 109.4(2) . . ?
N As C16 96.5(2) . . ?
C16 As C7 99.3(2) . . ?
C25 O1 Li 114.6(6) . . ?
C27 O1 C25 115.6(6) . . ?
C27 O1 Li 128.6(7) . . ?
C29A O2A C31A 119.7(16) . . ?
C29A O2A Li 123.3(12) . . ?
C31A O2A Li 115.9(10) . . ?
C29B O2B C32B 110(2) . . ?
C29B O2B Li 126(2) . . ?
C32B O2B Li 123.1(15) . . ?
As N Li 112.8(5) . . ?
C1A N As 108.6(5) . . ?
C1A N Li 125.4(7) . . ?
C1B N As 131.7(7) . . ?
C1B N Li 109.7(8) . . ?
C2A C1A N 126.8(5) . . ?
C2A C1A C5A 120.0 . . ?
C5A C1A N 113.2(5) . . ?
C1A C2A C3A 120.0 . . ?
C1AA C3A C2A 120.0 . . ?
C4A C1AA C3A 120.0 . . ?
C1AA C4A C5A 120.0 . . ?
C4A C5A C1A 120.0 . . ?
N C1B C2B 116.5(9) . . ?
N C1B C6B 122.8(8) . . ?
C2B C1B C6B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C8 C7 As 114.5(4) . . ?
C12 C7 As 126.7(4) . . ?
C12 C7 C8 118.6(5) . . ?
C7 C8 C14 122.6(6) . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 C14 117.4(6) . . ?
C10 C9 C8 122.0(6) . . ?
C9 C10 C11 117.8(6) . . ?
C9 C10 C15 121.7(7) . . ?
C11 C10 C15 120.5(7) . . ?
C10 C11 C12 122.3(6) . . ?
C7 C12 C11 119.3(6) . . ?
C7 C12 C13 124.3(5) . . ?
C11 C12 C13 116.5(6) . . ?
C17 C16 As 116.5(4) . . ?
C17 C16 C21 119.3(5) . . ?
C21 C16 As 124.1(4) . . ?
C16 C17 C23 121.9(5) . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 C23 117.9(6) . . ?
C17 C18 C19 121.7(6) . . ?
C18 C19 C24 120.3(6) . . ?
C20 C19 C18 117.8(5) . . ?
C20 C19 C24 121.9(6) . . ?
C19 C20 C21 122.9(5) . . ?
C16 C21 C22 123.6(5) . . ?
C20 C21 C16 118.1(5) . . ?
C20 C21 C22 118.3(5) . . ?
O1 C25 C26 112.0(8) . . ?
O1 C27 C28 112.5(8) . . ?
O2A C29A C30A 101.4(16) . . ?
C30B C29B O2B 108(3) . . ?
C29B C30B C31B 102(2) . . ?
O2A C31A C32A 114.6(13) . . ?
C32B C31B C30B 122(2) . . ?
C31B C32B O2B 95.8(19) . . ?
O1 Li O2B 107.9(8) . . ?
O1 Li N 119.1(9) . . ?
O2A Li O1 107.5(8) . . ?
O2A Li N 115.6(7) . . ?
O2B Li N 124.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
