# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_8Sn
_database_code_depnum_ccdc_archive 'CCDC 1810821'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_audit_creation_date             2017-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled Dec 12 2016 15:58:59 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H68 As2 Sn, C7 H8'
_chemical_formula_sum            'C55 H76 As2 Sn'
_chemical_formula_weight         1005.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H76 As2 Sn1'
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'
Sn Sn -0.6537 1.4246 '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                   12.7953(4)
_cell_length_b                   12.9297(3)
_cell_length_c                   16.8382(6)
_cell_angle_alpha                75.874(3)
_cell_angle_beta                 77.693(3)
_cell_angle_gamma                69.763(3)
_cell_volume                     2509.21(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13247
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.3890
_cell_measurement_theta_min      3.6290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0835
0 -2 -1 0.1290
1 0 1 0.1237
-1 0 -1 0.1347
-1 -1 2 0.0481
-1 2 1 0.1709
0 0 1 0.0403
0 0 -1 0.0453
0 -1 0 0.1385
1 0 0 0.1322
-1 -1 0 0.0615

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0002 0.9988 0.0008 0.0685 -0.0039 -0.0136
-0.0015 -2.0008 -0.9989 -0.0395 -0.0347 0.1067
0.9995 -0.0007 1.0009 0.0341 0.0429 0.0418
-0.9995 0.0007 -1.0009 -0.0341 -0.0429 -0.0418
-1.0001 -0.9975 1.9987 -0.0880 0.0894 0.0163
-0.9979 2.0021 0.9977 -0.0044 0.0346 -0.1471
0.0000 0.0006 0.9997 -0.0097 0.0427 0.0014
-0.0000 -0.0006 -0.9997 0.0097 -0.0427 -0.0014
-0.0008 -1.0001 0.0004 -0.0246 0.0040 0.0540
0.9994 -0.0013 0.0012 0.0439 0.0001 0.0404
-1.0002 -0.9988 -0.0008 -0.0685 0.0039 0.0136

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40464
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.812
_diffrn_reflns_theta_min         3.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  89.00   1.00    4.50    --   10.16  77.00  30.00  112
  2  ω    -55.00  -6.00   1.00    4.50    --   10.16 139.00 133.00   49
  3  ω    -19.00  84.00   1.00    4.50    --   10.16  57.00   0.00  103
  4  ω    -69.00  44.00   1.00    4.50    --   10.16 -77.00-120.00  113
  5  ω    -64.00  40.00   1.00    4.50    --   10.16 -57.00 120.00  104
  6  ω    -70.00  -1.00   1.00    4.50    --   -9.14 131.00 -41.00   69
  7  ω    -19.00  53.00   1.00    4.50    --   10.16  57.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0439584000
_diffrn_orient_matrix_UB_12      0.0245773000
_diffrn_orient_matrix_UB_13      -0.0097613000
_diffrn_orient_matrix_UB_21      0.0000595000
_diffrn_orient_matrix_UB_22      -0.0039802000
_diffrn_orient_matrix_UB_23      0.0427573000
_diffrn_orient_matrix_UB_31      0.0403678000
_diffrn_orient_matrix_UB_32      -0.0540443000
_diffrn_orient_matrix_UB_33      0.0013887000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8671
_reflns_number_total             11268
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         11268
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.012
_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)+(0.0261P)²+2.4748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          
;
The toluene molecule in the asymmetric unit 
of this structure has been modelled as 
disordered over two positions. The 
occupancies of the sites were allowed to 
refine with isotropic atom treatment. Upon 
convergence of the refinement, the 
occupancies were fixed before anisotropy 
was added to the model. The geometries of 
the two orientations of the toluene molecule 
were restrained using the SAME card and the 
displacement parameters of all partially-
occupied atoms were restrained using the 
SIMU and RIGU cards.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim
C49B \\sim C50B \\sim C51B \\sim C52B \\sim C53B \\sim C54B \\sim C55B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C49A, C50A, C51A, C52A, C53A, C54A, C55A, C49B, C50B, C51B, C52B, C53B, C54B,
 C55B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C49A, C50A, C51A, C52A, C53A, C54A, C55A} sigma for 1-2: 0.02, 1-3: 0.02
as
{C49B, C50B, C51B, C52B, C53B, C54B, C55B}
5. Others
 Fixed Sof: C49A(0.8516) C50A(0.8516) H50A(0.8516) C51A(0.8516) H51A(0.8516)
 C52A(0.8516) H52A(0.8516) C53A(0.8516) H53A(0.8516) C54A(0.8516) H54A(0.8516)
 C55A(0.8516) H55A(0.8516) H55B(0.8516) H55C(0.8516) C49B(0.1484) C50B(0.1484)
 H50B(0.1484) C51B(0.1484) H51B(0.1484) C52B(0.1484) H52B(0.1484) C53B(0.1484)
 H53B(0.1484) C54B(0.1484) H54B(0.1484) C55B(0.1484) H55D(0.1484) H55E(0.1484)
 H55F(0.1484)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22), C31(H31), C34(H34), C43(H43), C46(H46)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C39(H39), C40(H40), C41(H41), C50A(H50A), C51A(H51A), C52A(H52A),
 C53A(H53A), C54A(H54A), C50B(H50B), C51B(H51B), C52B(H52B), C53B(H53B),
 C54B(H54B)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C55A(H55A,H55B,H55C), C55B(H55D,H55E,H55F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Sn1 Sn 0.73208(2) 0.32023(2) 0.21836(2) 0.02440(6) Uani 1 1 d . . . . .
As1 As 0.59005(2) 0.25048(2) 0.34219(2) 0.01990(7) Uani 1 1 d . . . . .
As2 As 0.77017(2) 0.44083(2) 0.31041(2) 0.01769(7) Uani 1 1 d . . . . .
C1 C 0.5719(2) 0.1099(2) 0.32668(17) 0.0226(6) Uani 1 1 d . . . . .
C2 C 0.6635(3) 0.0199(2) 0.30214(18) 0.0269(7) Uani 1 1 d . . . . .
C3 C 0.6435(3) -0.0767(3) 0.2955(2) 0.0362(8) Uani 1 1 d . . . . .
H3 H 0.7042 -0.1362 0.2761 0.043 Uiso 1 1 calc R . . . .
C4 C 0.5371(3) -0.0874(3) 0.3167(2) 0.0431(9) Uani 1 1 d . . . . .
H4 H 0.5248 -0.1537 0.3114 0.052 Uiso 1 1 calc R . . . .
C5 C 0.4490(3) -0.0025(3) 0.3454(2) 0.0378(8) Uani 1 1 d . . . . .
H5 H 0.3765 -0.0116 0.3614 0.045 Uiso 1 1 calc R . . . .
C6 C 0.4637(3) 0.0965(3) 0.35155(18) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.7852(3) 0.0204(2) 0.2827(2) 0.0305(7) Uani 1 1 d . . . . .
H7 H 0.7874 0.0895 0.2980 0.037 Uiso 1 1 calc R . . . .
C8 C 0.8628(3) -0.0811(3) 0.3339(2) 0.0450(9) Uani 1 1 d . . . . .
H8A H 0.8352 -0.0820 0.3929 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.9394 -0.0758 0.3218 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.8633 -0.1504 0.3195 0.067 Uiso 1 1 calc GR . . . .
C9 C 0.8296(3) 0.0257(3) 0.1905(2) 0.0453(9) Uani 1 1 d . . . . .
H9A H 0.8281 -0.0410 0.1734 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.9071 0.0283 0.1802 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.7822 0.0932 0.1587 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.3644(3) 0.1836(3) 0.3903(2) 0.0340(8) Uani 1 1 d . . . . .
H10 H 0.3756 0.2587 0.3679 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2495(3) 0.1909(4) 0.3728(3) 0.0692(14) Uani 1 1 d . . . . .
H11A H 0.2499 0.2044 0.3129 0.104 Uiso 1 1 calc GR . . . .
H11B H 0.1914 0.2526 0.3959 0.104 Uiso 1 1 calc GR . . . .
H11C H 0.2336 0.1202 0.3983 0.104 Uiso 1 1 calc GR . . . .
C12 C 0.3656(3) 0.1586(3) 0.4832(2) 0.0545(11) Uani 1 1 d . . . . .
H12A H 0.3533 0.0859 0.5069 0.082 Uiso 1 1 calc GR . . . .
H12B H 0.3057 0.2175 0.5083 0.082 Uiso 1 1 calc GR . . . .
H12C H 0.4386 0.1564 0.4942 0.082 Uiso 1 1 calc GR . . . .
C13 C 0.4939(2) 0.3749(2) 0.26512(17) 0.0191(6) Uani 1 1 d . . . . .
C14 C 0.4790(2) 0.3680(2) 0.18584(18) 0.0227(6) Uani 1 1 d . . . . .
C15 C 0.4065(3) 0.4612(3) 0.14103(19) 0.0324(8) Uani 1 1 d . . . . .
H15 H 0.3942 0.4565 0.0885 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3530(3) 0.5589(3) 0.1705(2) 0.0369(8) Uani 1 1 d . . . . .
H16 H 0.3035 0.6205 0.1391 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3715(3) 0.5670(3) 0.2458(2) 0.0308(7) Uani 1 1 d . . . . .
H17 H 0.3355 0.6356 0.2654 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4414(2) 0.4781(2) 0.29414(18) 0.0213(6) Uani 1 1 d . . . . .
C19 C 0.5332(3) 0.2661(3) 0.14504(19) 0.0277(7) Uani 1 1 d . . . . .
H19 H 0.5904 0.2108 0.1795 0.033 Uiso 1 1 calc R . . . .
C20 C 0.4469(3) 0.2095(3) 0.1424(2) 0.0428(9) Uani 1 1 d . . . . .
H20A H 0.4098 0.1898 0.1986 0.064 Uiso 1 1 calc GR . . . .
H20B H 0.4852 0.1413 0.1190 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.3905 0.2612 0.1078 0.064 Uiso 1 1 calc GR . . . .
C21 C 0.5940(3) 0.2923(3) 0.05772(19) 0.0357(8) Uani 1 1 d . . . . .
H21A H 0.5395 0.3448 0.0220 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.6304 0.2228 0.0357 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.6510 0.3262 0.0594 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.4542(2) 0.4940(2) 0.37801(18) 0.0236(6) Uani 1 1 d . . . . .
H22 H 0.5251 0.4364 0.3951 0.028 Uiso 1 1 calc R . . . .
C23 C 0.4634(3) 0.6094(3) 0.3760(2) 0.0346(8) Uani 1 1 d . . . . .
H23A H 0.5262 0.6218 0.3342 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.4764 0.6129 0.4304 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.3933 0.6674 0.3620 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.3564(3) 0.4726(3) 0.4424(2) 0.0350(8) Uani 1 1 d . . . . .
H24A H 0.2851 0.5232 0.4244 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.3630 0.4862 0.4956 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.3583 0.3946 0.4486 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.8255(2) 0.5621(2) 0.23516(17) 0.0195(6) Uani 1 1 d . . . . .
C26 C 0.7708(2) 0.6297(2) 0.16755(17) 0.0218(6) Uani 1 1 d . . . . .
C27 C 0.8136(3) 0.7133(3) 0.11740(19) 0.0303(7) Uani 1 1 d . . . . .
H27 H 0.7789 0.7580 0.0706 0.036 Uiso 1 1 calc R . . . .
C28 C 0.9045(3) 0.7323(3) 0.1343(2) 0.0342(8) Uani 1 1 d . . . . .
H28 H 0.9340 0.7877 0.0982 0.041 Uiso 1 1 calc R . . . .
C29 C 0.9533(3) 0.6713(3) 0.2035(2) 0.0320(7) Uani 1 1 d . . . . .
H29 H 1.0144 0.6874 0.2159 0.038 Uiso 1 1 calc R . . . .
C30 C 0.9150(2) 0.5862(2) 0.25577(18) 0.0247(7) Uani 1 1 d . . . . .
C31 C 0.6683(2) 0.6175(2) 0.14393(18) 0.0244(7) Uani 1 1 d . . . . .
H31 H 0.6425 0.5606 0.1882 0.029 Uiso 1 1 calc R . . . .
C32 C 0.5706(3) 0.7280(3) 0.1378(2) 0.0369(8) Uani 1 1 d . . . . .
H32A H 0.5533 0.7557 0.1898 0.055 Uiso 1 1 calc GR . . . .
H32B H 0.5041 0.7150 0.1273 0.055 Uiso 1 1 calc GR . . . .
H32C H 0.5922 0.7838 0.0923 0.055 Uiso 1 1 calc GR . . . .
C33 C 0.6971(3) 0.5750(3) 0.0620(2) 0.0335(8) Uani 1 1 d . . . . .
H33A H 0.7155 0.6327 0.0167 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.6322 0.5587 0.0518 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.7618 0.5066 0.0650 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.9649(3) 0.5265(3) 0.33576(19) 0.0298(7) Uani 1 1 d . . . . .
H34 H 0.9663 0.4465 0.3466 0.036 Uiso 1 1 calc R . . . .
C35 C 1.0850(3) 0.5282(4) 0.3335(2) 0.0478(10) Uani 1 1 d . . . . .
H35A H 1.1330 0.4997 0.2849 0.072 Uiso 1 1 calc GR . . . .
H35B H 1.1148 0.4807 0.3837 0.072 Uiso 1 1 calc GR . . . .
H35C H 1.0837 0.6053 0.3305 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.8885(3) 0.5809(3) 0.4077(2) 0.0376(8) Uani 1 1 d . . . . .
H36A H 0.8897 0.6581 0.4001 0.056 Uiso 1 1 calc GR . . . .
H36B H 0.9156 0.5379 0.4599 0.056 Uiso 1 1 calc GR . . . .
H36C H 0.8114 0.5814 0.4091 0.056 Uiso 1 1 calc GR . . . .
C37 C 0.8988(2) 0.2970(2) 0.30798(17) 0.0191(6) Uani 1 1 d . . . . .
C38 C 0.9772(2) 0.2659(2) 0.23736(18) 0.0233(6) Uani 1 1 d . . . . .
C39 C 1.0540(2) 0.1578(3) 0.2436(2) 0.0306(7) Uani 1 1 d . . . . .
H39 H 1.1070 0.1372 0.1967 0.037 Uiso 1 1 calc R . . . .
C40 C 1.0544(3) 0.0809(3) 0.3157(2) 0.0349(8) Uani 1 1 d . . . . .
H40 H 1.1071 0.0077 0.3186 0.042 Uiso 1 1 calc R . . . .
C41 C 0.9782(3) 0.1099(3) 0.3841(2) 0.0329(8) Uani 1 1 d . . . . .
H41 H 0.9792 0.0557 0.4337 0.039 Uiso 1 1 calc R . . . .
C42 C 0.9004(2) 0.2155(2) 0.38274(18) 0.0242(7) Uani 1 1 d . . . . .
C43 C 0.9906(3) 0.3467(3) 0.15579(19) 0.0320(8) Uani 1 1 d . . . . .
H43 H 0.9230 0.4150 0.1556 0.038 Uiso 1 1 calc R . . . .
C44 C 1.0948(3) 0.3826(3) 0.1505(2) 0.0465(10) Uani 1 1 d . . . . .
H44A H 1.0896 0.4117 0.2002 0.070 Uiso 1 1 calc GR . . . .
H44B H 1.0985 0.4412 0.1015 0.070 Uiso 1 1 calc GR . . . .
H44C H 1.1626 0.3177 0.1464 0.070 Uiso 1 1 calc GR . . . .
C45 C 1.0006(3) 0.2980(3) 0.0795(2) 0.0439(9) Uani 1 1 d . . . . .
H45A H 1.0714 0.2366 0.0747 0.066 Uiso 1 1 calc GR . . . .
H45B H 0.9996 0.3568 0.0300 0.066 Uiso 1 1 calc GR . . . .
H45C H 0.9373 0.2695 0.0848 0.066 Uiso 1 1 calc GR . . . .
C46 C 0.8250(3) 0.2400(3) 0.46309(18) 0.0300(7) Uani 1 1 d . . . . .
H46 H 0.7614 0.3098 0.4495 0.036 Uiso 1 1 calc R . . . .
C47 C 0.7748(3) 0.1470(3) 0.5087(2) 0.0375(8) Uani 1 1 d . . . . .
H47A H 0.7373 0.1293 0.4711 0.056 Uiso 1 1 calc GR . . . .
H47B H 0.7198 0.1720 0.5559 0.056 Uiso 1 1 calc GR . . . .
H47C H 0.8348 0.0800 0.5285 0.056 Uiso 1 1 calc GR . . . .
C48 C 0.8902(3) 0.2628(3) 0.5188(2) 0.0443(9) Uani 1 1 d . . . . .
H48A H 0.9560 0.1972 0.5302 0.066 Uiso 1 1 calc GR . . . .
H48B H 0.8418 0.2779 0.5709 0.066 Uiso 1 1 calc GR . . . .
H48C H 0.9151 0.3281 0.4912 0.066 Uiso 1 1 calc GR . . . .
C49A C 0.1989(5) 0.9159(5) 0.0871(4) 0.0417(12) Uani 0.8516 1 d D U P A 1
C50A C 0.2560(4) 0.9895(4) 0.0381(3) 0.0460(11) Uani 0.8516 1 d D U P A 1
H50A H 0.2451 1.0195 -0.0180 0.055 Uiso 0.8516 1 calc R . P A 1
C51A C 0.3291(4) 1.0176(4) 0.0734(3) 0.0512(12) Uani 0.8516 1 d D U P A 1
H51A H 0.3686 1.0672 0.0408 0.061 Uiso 0.8516 1 calc R . P A 1
C52A C 0.3452(4) 0.9756(4) 0.1536(3) 0.0481(12) Uani 0.8516 1 d D U P A 1
H52A H 0.3954 0.9958 0.1766 0.058 Uiso 0.8516 1 calc R . P A 1
C53A C 0.2896(4) 0.9051(5) 0.2005(4) 0.0470(13) Uani 0.8516 1 d D U P A 1
H53A H 0.3012 0.8753 0.2565 0.056 Uiso 0.8516 1 calc R . P A 1
C54A C 0.2152(4) 0.8756(4) 0.1675(3) 0.0431(10) Uani 0.8516 1 d D U P A 1
H54A H 0.1756 0.8269 0.2015 0.052 Uiso 0.8516 1 calc R . P A 1
C55A C 0.1211(4) 0.8827(5) 0.0503(4) 0.0661(15) Uani 0.8516 1 d D U P A 1
H55A H 0.1488 0.8015 0.0522 0.099 Uiso 0.8516 1 calc GR . P A 1
H55B H 0.1181 0.9219 -0.0072 0.099 Uiso 0.8516 1 calc GR . P A 1
H55C H 0.0456 0.9031 0.0820 0.099 Uiso 0.8516 1 calc GR . P A 1
C49B C 0.287(2) 0.971(2) 0.0797(14) 0.059(5) Uani 0.1484 1 d D U P B 2
C50B C 0.316(2) 0.940(3) 0.1610(15) 0.052(6) Uani 0.1484 1 d D U P B 2
H50B H 0.3738 0.9608 0.1736 0.063 Uiso 0.1484 1 calc R . P B 2
C51B C 0.259(3) 0.878(3) 0.2209(14) 0.053(6) Uani 0.1484 1 d D U P B 2
H51B H 0.2802 0.8547 0.2748 0.064 Uiso 0.1484 1 calc R . P B 2
C52B C 0.173(2) 0.850(2) 0.2061(15) 0.066(6) Uani 0.1484 1 d D U P B 2
H52B H 0.1320 0.8106 0.2495 0.079 Uiso 0.1484 1 calc R . P B 2
C53B C 0.146(2) 0.878(2) 0.1301(16) 0.064(5) Uani 0.1484 1 d D U P B 2
H53B H 0.0901 0.8534 0.1184 0.077 Uiso 0.1484 1 calc R . P B 2
C54B C 0.200(3) 0.944(4) 0.0660(17) 0.064(6) Uani 0.1484 1 d D U P B 2
H54B H 0.1747 0.9701 0.0134 0.077 Uiso 0.1484 1 calc R . P B 2
C55B C 0.360(2) 1.023(2) 0.0143(17) 0.072(7) Uani 0.1484 1 d D U P B 2
H55D H 0.3477 1.0175 -0.0399 0.109 Uiso 0.1484 1 calc GR . P B 2
H55E H 0.4387 0.9840 0.0216 0.109 Uiso 0.1484 1 calc GR . P B 2
H55F H 0.3411 1.1021 0.0176 0.109 Uiso 0.1484 1 calc GR . P B 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
Sn1 As1 2.6579(4) . ?
Sn1 As2 2.6644(4) . ?
As1 C1 1.994(3) . ?
As1 C13 2.020(3) . ?
As2 C25 1.995(3) . ?
As2 C37 2.014(3) . ?
C1 C2 1.409(4) . ?
C1 C6 1.416(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.523(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 C10 1.526(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.538(4) . ?
C7 C9 1.528(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.527(5) . ?
C10 C12 1.520(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.416(4) . ?
C13 C18 1.424(4) . ?
C14 C15 1.402(4) . ?
C14 C19 1.515(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 C22 1.526(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.534(4) . ?
C19 C21 1.528(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.528(4) . ?
C22 C24 1.528(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(4) . ?
C25 C30 1.413(4) . ?
C26 C27 1.396(4) . ?
C26 C31 1.517(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(4) . ?
C30 C34 1.528(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.537(4) . ?
C31 C33 1.535(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.537(4) . ?
C34 C36 1.534(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.424(4) . ?
C37 C42 1.430(4) . ?
C38 C39 1.398(4) . ?
C38 C43 1.526(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(4) . ?
C42 C46 1.517(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.535(5) . ?
C43 C45 1.526(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.524(4) . ?
C46 C48 1.517(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49A C50A 1.400(7) . ?
C49A C54A 1.360(7) . ?
C49A C55A 1.499(7) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.394(7) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.358(7) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.348(7) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.392(7) . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C49B C50B 1.421(17) . ?
C49B C54B 1.352(17) . ?
C49B C55B 1.472(16) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.370(17) . ?
C51B H51B 0.9500 . ?
C51B C52B 1.363(18) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.325(17) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.420(17) . ?
C54B H54B 0.9500 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 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
As1 Sn1 As2 91.004(11) . . ?
C1 As1 Sn1 110.57(8) . . ?
C1 As1 C13 105.10(11) . . ?
C13 As1 Sn1 73.91(7) . . ?
C25 As2 Sn1 108.49(8) . . ?
C25 As2 C37 106.68(11) . . ?
C37 As2 Sn1 70.79(8) . . ?
C2 C1 As1 122.8(2) . . ?
C2 C1 C6 119.5(3) . . ?
C6 C1 As1 117.3(2) . . ?
C1 C2 C7 124.1(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 117.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C10 122.3(3) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C10 118.6(3) . . ?
C2 C7 H7 107.5 . . ?
C2 C7 C8 111.9(3) . . ?
C2 C7 C9 112.0(3) . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C9 C7 C8 110.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.8 . . ?
C6 C10 C11 114.8(3) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 C6 108.7(3) . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 109.7(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 As1 125.5(2) . . ?
C14 C13 C18 119.3(2) . . ?
C18 C13 As1 115.2(2) . . ?
C13 C14 C19 125.5(3) . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 C19 116.2(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C22 123.0(2) . . ?
C17 C18 C13 118.8(3) . . ?
C17 C18 C22 118.1(3) . . ?
C14 C19 H19 107.6 . . ?
C14 C19 C20 111.4(3) . . ?
C14 C19 C21 113.2(3) . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C21 C19 C20 109.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.7 . . ?
C18 C22 C23 113.2(2) . . ?
C18 C22 C24 109.7(2) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 110.6(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 As2 121.4(2) . . ?
C26 C25 C30 120.0(3) . . ?
C30 C25 As2 118.3(2) . . ?
C25 C26 C31 124.6(2) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C31 116.9(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(3) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C34 121.7(3) . . ?
C29 C30 C25 118.3(3) . . ?
C29 C30 C34 119.9(3) . . ?
C26 C31 H31 107.9 . . ?
C26 C31 C32 112.0(3) . . ?
C26 C31 C33 111.2(2) . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C33 C31 C32 109.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 108.2 . . ?
C30 C34 C35 114.1(3) . . ?
C30 C34 C36 109.2(3) . . ?
C35 C34 H34 108.2 . . ?
C36 C34 H34 108.2 . . ?
C36 C34 C35 108.8(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 As2 126.1(2) . . ?
C38 C37 C42 118.6(2) . . ?
C42 C37 As2 114.84(19) . . ?
C37 C38 C43 124.1(2) . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 C43 116.5(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C46 123.6(2) . . ?
C41 C42 C37 119.0(3) . . ?
C41 C42 C46 117.4(3) . . ?
C38 C43 H43 108.1 . . ?
C38 C43 C44 109.2(3) . . ?
C38 C43 C45 113.7(3) . . ?
C44 C43 H43 108.1 . . ?
C45 C43 H43 108.1 . . ?
C45 C43 C44 109.3(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 107.8 . . ?
C42 C46 C47 113.7(3) . . ?
C47 C46 H46 107.8 . . ?
C48 C46 C42 109.5(3) . . ?
C48 C46 H46 107.8 . . ?
C48 C46 C47 110.1(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50A C49A C55A 119.6(5) . . ?
C54A C49A C50A 119.3(5) . . ?
C54A C49A C55A 121.1(5) . . ?
C49A C50A H50A 120.8 . . ?
C51A C50A C49A 118.5(5) . . ?
C51A C50A H50A 120.8 . . ?
C50A C51A H51A 119.3 . . ?
C52A C51A C50A 121.4(5) . . ?
C52A C51A H51A 119.3 . . ?
C51A C52A H52A 120.1 . . ?
C53A C52A C51A 119.8(5) . . ?
C53A C52A H52A 120.1 . . ?
C52A C53A H53A 119.7 . . ?
C52A C53A C54A 120.6(5) . . ?
C54A C53A H53A 119.7 . . ?
C49A C54A C53A 120.5(5) . . ?
C49A C54A H54A 119.7 . . ?
C53A C54A H54A 119.7 . . ?
C49A C55A H55A 109.5 . . ?
C49A C55A H55B 109.5 . . ?
C49A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C50B C49B C55B 117.4(16) . . ?
C54B C49B C50B 118.5(13) . . ?
C54B C49B C55B 124.0(16) . . ?
C49B C50B H50B 120.7 . . ?
C51B C50B C49B 118.6(15) . . ?
C51B C50B H50B 120.7 . . ?
C50B C51B H51B 118.8 . . ?
C52B C51B C50B 122.4(15) . . ?
C52B C51B H51B 118.8 . . ?
C51B C52B H52B 120.5 . . ?
C53B C52B C51B 119.0(15) . . ?
C53B C52B H52B 120.5 . . ?
C52B C53B H53B 119.4 . . ?
C52B C53B C54B 121.1(15) . . ?
C54B C53B H53B 119.4 . . ?
C49B C54B C53B 120.0(15) . . ?
C49B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C49B C55B H55D 109.5 . . ?
C49B C55B H55E 109.5 . . ?
C49B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.042
_oxdiff_exptl_absorpt_empirical_full_min 0.975
####################################################################### 
# 
# 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_8Ge
_database_code_depnum_ccdc_archive 'CCDC 1810823'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_audit_creation_date             2017-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled Feb 23 2017 12:29:26 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H68 As2 Ge, C7 H8'
_chemical_formula_sum            'C55 H76 As2 Ge'
_chemical_formula_weight         959.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H76 As2 Ge1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 '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                   12.6717(3)
_cell_length_b                   12.8423(3)
_cell_length_c                   16.8971(3)
_cell_angle_alpha                77.0882(17)
_cell_angle_beta                 78.4162(17)
_cell_angle_gamma                71.263(2)
_cell_volume                     2513.24(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24399
_cell_measurement_temperature    190.0(2)
_cell_measurement_theta_max      66.7530
_cell_measurement_theta_min      3.6550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0354
1 1 0 0.0324
2 0 -1 0.0473
-2 0 1 0.0483
1 0 2 0.0658
-1 0 -2 0.0418
2 -1 1 0.0582
-2 1 -1 0.0612

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9997 -1.0001 0.0004 -0.0075 0.1537 -0.0044
0.9997 1.0001 -0.0004 0.0075 -0.1537 0.0044
1.9995 0.0003 -1.0005 0.1713 -0.1677 0.1598
-1.9995 -0.0003 1.0005 -0.1713 0.1677 -0.1598
1.0004 0.0002 1.9997 0.1639 -0.0244 -0.1348
-1.0004 -0.0002 -1.9997 -0.1639 0.0244 0.1348
2.0003 -0.9995 0.9996 0.3277 -0.0385 0.0206
-2.0003 0.9995 -0.9996 -0.3277 0.0385 -0.0206

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53120
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.820
_diffrn_reflns_theta_max         66.820
_diffrn_reflns_theta_min         3.689
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 116.00   1.00    2.00    --   41.59  57.00-180.00  104
  2  ω    -32.00  71.00   1.00    2.00    --   41.59 -57.00  30.00  103
  3  ω     -3.00  96.00   1.00    2.00    --   41.59-125.00 -30.00   99
  4  ω      8.00 132.00   1.00    8.00    --   93.50 -90.00 162.18  124
  5  ω      9.00 133.00   1.00    8.00    --   93.50 -93.00  17.32  124
  6  ω      9.00 133.00   1.00    8.00    --   93.50 -93.00-102.15  124
  7  ω      9.00 133.00   1.00    8.00    --   93.50 -92.00  47.49  124
  8  ω      8.00 132.00   1.00    8.00    --   93.50 -91.00-117.69  124
  9  ω     15.00 127.00   1.00    8.00    --   93.50 -77.00-150.00  112
 10  ω     63.00 171.00   1.00    8.00    --   93.50  30.00  90.00  108
 11  ω      9.00  83.00   1.00    8.00    --   93.50 -94.00 -60.00   74
 12  ω     19.00 121.00   1.00    8.00    --   93.50 -45.00  60.00  102
 13  ω      9.00  83.00   1.00    8.00    --   93.50 -94.00  60.00   74
 14  ω     66.00 168.00   1.00    8.00    --   93.50  45.00 120.00  102
 15  ω     19.00  96.00   1.00    8.00    --   93.50-125.00-120.00   77
 16  ω     19.00  96.00   1.00    8.00    --   93.50-125.00 -60.00   77
 17  ω     63.00 171.00   1.00    8.00    --   93.50  30.00   0.00  108
 18  ω      9.00  83.00   1.00    8.00    --   93.50 -94.00  90.00   74
 19  ω     73.00 168.00   1.00    8.00    --   93.50 125.00 -60.00   95
 20  ω     66.00 168.00   1.00    8.00    --   93.50  45.00 -60.00  102
 21  ω     32.00 177.00   1.00    8.00    --   93.50  15.00 -30.00  145
 22  ω      9.00  83.00   1.00    8.00    --   93.50 -94.00   0.00   74
 23  ω      9.00  83.00   1.00    8.00    --   93.50 -94.00 150.00   74
 24  ω     19.00 121.00   1.00    8.00    --   93.50 -45.00 -60.00  102
 25  ω      9.00 133.00   1.00    8.00    --   93.50 -93.00 119.25  124
 26  ω      8.00 132.00   1.00    8.00    --   93.50 -91.00 -22.21  124
 27  ω   -120.00  -8.00   1.00    2.00    --  -41.59 -77.00  30.00  112
 28  ω   -116.00 -12.00   1.00    2.00    --  -41.59 -57.00 120.00  104
 29  ω      8.00 120.00   1.00    2.00    --   41.59  77.00 -30.00  112
 30  ω      8.00 120.00   1.00    2.00    --   41.59  77.00 -90.00  112
 31  ω     63.00 168.00   1.00    8.00    --   93.50  61.00-180.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1013369000
_diffrn_orient_matrix_UB_12      -0.0937649000
_diffrn_orient_matrix_UB_13      0.0312976000
_diffrn_orient_matrix_UB_21      -0.0719531000
_diffrn_orient_matrix_UB_22      -0.0817206000
_diffrn_orient_matrix_UB_23      0.0237955000
_diffrn_orient_matrix_UB_31      0.0369217000
_diffrn_orient_matrix_UB_32      -0.0325770000
_diffrn_orient_matrix_UB_33      -0.0858953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7861
_reflns_number_total             8893
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.870
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8893
_refine_ls_number_restraints     762
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+2.4680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          
;
This structure is a toluene solvate with one 
molecule of solvent in the asymmetric unit. 
The toluene molecule and one isopropyl 
group of the main residue have been 
modelled as disordered over two positions. 
The occupancies of the partially-occupied 
sites were allowed to refine with isotropic 
atom treatment. Upon convergence of the 
refinement, the occupancies were fixed 
before anisotropy was introduced into the 
model. The geometries of the toluene 
molecules were restrained using the SAME 
card and that of the propyl group was 
restrained using the SADI card. The 
displacement parameters of all partially-
occupied atoms were restrained using the 
SIMU card.
;
_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
 C47B-C46 \\sim C47A-C46
 with sigma of 0.02
 C48A-C46 \\sim C48B-C46
 with sigma of 0.02
 C48B-C47B \\sim C47A-C48A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49A \\sim C49A \\sim C49A \\sim C49A \\sim C50A \\sim C50A \\sim C50A \\sim
C51A \\sim C51A \\sim C51A \\sim C52A \\sim C52A \\sim C52A \\sim C53A \\sim
C53A \\sim C53A \\sim C54A \\sim C54A \\sim C54A \\sim C55A \\sim C55A \\sim
C49B \\sim C49B \\sim C49B \\sim C49B \\sim C50B \\sim C50B \\sim C50B \\sim
C51B \\sim C51B \\sim C51B \\sim C52B \\sim C52B \\sim C52B \\sim C53B \\sim
C53B \\sim C53B \\sim C54B \\sim C54B \\sim C54B \\sim C55B \\sim C55B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C47A \\sim C47B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C48A \\sim C48B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C49A, C50A, C51A, C52A, C53A, C54A, C55A} sigma for 1-2: 0.02, 1-3: 0.02
as
{C49B, C50B, C51B, C52B, C53B, C54B, C55B}
6. Others
 Fixed Sof: H46A(0.32213) H46(0.67787) C47A(0.67787) H47A(0.67787)
 H47B(0.67787) H47C(0.67787) C48A(0.67787) H48A(0.67787) H48B(0.67787)
 H48C(0.67787) C49A(0.58352) C50A(0.58352) H50A(0.58352) C51A(0.58352)
 H51A(0.58352) C52A(0.58352) H52A(0.58352) C53A(0.58352) H53A(0.58352)
 C54A(0.58352) H54A(0.58352) C55A(0.58352) H55A(0.58352) H55B(0.58352)
 H55C(0.58352) C47B(0.32213) H47D(0.32213) H47E(0.32213) H47F(0.32213)
 C48B(0.32213) H48D(0.32213) H48E(0.32213) H48F(0.32213) C49B(0.41648)
 C50B(0.41648) H50B(0.41648) C51B(0.41648) H51B(0.41648) C52B(0.41648)
 H52B(0.41648) C53B(0.41648) H53B(0.41648) C54B(0.41648) H54B(0.41648)
 C55B(0.41648) H55D(0.41648) H55E(0.41648) H55F(0.41648)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22), C31(H31), C34(H34), C43(H43), C46(H46A),
  C46(H46)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C39(H39), C40(H40), C41(H41), C50A(H50A), C51A(H51A), C52A(H52A),
 C53A(H53A), C54A(H54A), C50B(H50B), C51B(H51B), C52B(H52B), C53B(H53B),
 C54B(H54B)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47A(H47A,H47B,H47C),
 C48A(H48A,H48B,H48C), C55A(H55A,H55B,H55C), C47B(H47D,H47E,H47F), C48B(H48D,
 H48E,H48F), C55B(H55D,H55E,H55F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
As1 As 0.73494(2) 0.56456(2) 0.68984(2) 0.02949(9) Uani 1 1 d . U . . .
As2 As 0.90422(2) 0.74585(2) 0.65717(2) 0.03244(9) Uani 1 1 d . U . . .
Ge1 Ge 0.77433(3) 0.68050(3) 0.77366(2) 0.03674(10) Uani 1 1 d . U . . .
C1 C 0.6053(2) 0.7057(2) 0.69250(16) 0.0329(5) Uani 1 1 d . U . . .
C2 C 0.5976(2) 0.7825(2) 0.61731(17) 0.0381(6) Uani 1 1 d . U . . .
C3 C 0.5150(3) 0.8835(3) 0.6150(2) 0.0518(8) Uani 1 1 d . U . . .
H3 H 0.5090 0.9332 0.5657 0.062 Uiso 1 1 calc R . . . .
C4 C 0.4413(3) 0.9129(3) 0.6837(2) 0.0575(9) Uani 1 1 d . U . . .
H4 H 0.3865 0.9817 0.6805 0.069 Uiso 1 1 calc R . . . .
C5 C 0.4487(3) 0.8405(3) 0.7568(2) 0.0509(8) Uani 1 1 d . U . . .
H5 H 0.3990 0.8612 0.8029 0.061 Uiso 1 1 calc R . . . .
C6 C 0.5294(2) 0.7361(2) 0.76355(17) 0.0383(6) Uani 1 1 d . U . . .
C7 C 0.6714(3) 0.7578(3) 0.53649(18) 0.0466(7) Uani 1 1 d . U . . .
H7 H 0.7335 0.6903 0.5486 0.056 Uiso 1 1 calc R . . . .
C8 C 0.6034(4) 0.7345(4) 0.4812(2) 0.0675(10) Uani 1 1 d . U . . .
H8A H 0.5764 0.6719 0.5082 0.101 Uiso 1 1 calc GR . . . .
H8B H 0.6504 0.7179 0.4307 0.101 Uiso 1 1 calc GR . . . .
H8C H 0.5407 0.7989 0.4697 0.101 Uiso 1 1 calc GR . . . .
C9 C 0.7219(3) 0.8521(3) 0.4919(2) 0.0574(9) Uani 1 1 d . U . . .
H9A H 0.6633 0.9161 0.4724 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.7764 0.8278 0.4464 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.7578 0.8716 0.5291 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.5226(3) 0.6597(3) 0.84675(18) 0.0463(7) Uani 1 1 d . U . . .
H10 H 0.5894 0.5947 0.8457 0.056 Uiso 1 1 calc R . . . .
C11 C 0.5213(3) 0.7157(3) 0.9183(2) 0.0628(10) Uani 1 1 d . U . . .
H11A H 0.5847 0.7449 0.9076 0.094 Uiso 1 1 calc GR . . . .
H11B H 0.5256 0.6618 0.9680 0.094 Uiso 1 1 calc GR . . . .
H11C H 0.4530 0.7755 0.9240 0.094 Uiso 1 1 calc GR . . . .
C12 C 0.4192(3) 0.6178(4) 0.8608(3) 0.0711(11) Uani 1 1 d . U . . .
H12A H 0.3523 0.6790 0.8672 0.107 Uiso 1 1 calc GR . . . .
H12B H 0.4214 0.5621 0.9094 0.107 Uiso 1 1 calc GR . . . .
H12C H 0.4189 0.5860 0.8146 0.107 Uiso 1 1 calc GR . . . .
C13 C 0.6773(2) 0.4446(2) 0.76522(16) 0.0334(5) Uani 1 1 d . U . . .
C14 C 0.7299(2) 0.3802(2) 0.83341(17) 0.0377(6) Uani 1 1 d . U . . .
C15 C 0.6840(3) 0.2981(3) 0.88256(19) 0.0487(7) Uani 1 1 d . U . . .
H15 H 0.7159 0.2570 0.9291 0.058 Uiso 1 1 calc R . . . .
C16 C 0.5933(3) 0.2763(3) 0.8643(2) 0.0543(8) Uani 1 1 d . U . . .
H16 H 0.5630 0.2227 0.8990 0.065 Uiso 1 1 calc R . . . .
C17 C 0.5474(3) 0.3348(3) 0.7941(2) 0.0521(8) Uani 1 1 d . U . . .
H17 H 0.4878 0.3178 0.7807 0.063 Uiso 1 1 calc R . . . .
C18 C 0.5885(2) 0.4182(2) 0.74309(18) 0.0407(6) Uani 1 1 d . U . . .
C19 C 0.8330(2) 0.3935(2) 0.85730(17) 0.0406(6) Uani 1 1 d . U . . .
H19 H 0.8597 0.4480 0.8142 0.049 Uiso 1 1 calc R . . . .
C20 C 0.9282(3) 0.2838(3) 0.8630(2) 0.0586(9) Uani 1 1 d . U . . .
H20A H 0.9058 0.2299 0.9069 0.088 Uiso 1 1 calc GR . . . .
H20B H 0.9945 0.2964 0.8733 0.088 Uiso 1 1 calc GR . . . .
H20C H 0.9439 0.2561 0.8122 0.088 Uiso 1 1 calc GR . . . .
C21 C 0.8055(3) 0.4388(3) 0.93793(19) 0.0525(8) Uani 1 1 d . U . . .
H21A H 0.7451 0.5069 0.9337 0.079 Uiso 1 1 calc GR . . . .
H21B H 0.8708 0.4529 0.9486 0.079 Uiso 1 1 calc GR . . . .
H21C H 0.7835 0.3848 0.9819 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.5403(3) 0.4740(3) 0.66321(19) 0.0475(7) Uani 1 1 d . U . . .
H22 H 0.5451 0.5508 0.6504 0.057 Uiso 1 1 calc R . . . .
C23 C 0.4172(3) 0.4787(5) 0.6659(3) 0.0792(13) Uani 1 1 d . U . . .
H23A H 0.4120 0.4045 0.6706 0.119 Uiso 1 1 calc GR . . . .
H23B H 0.3900 0.5236 0.6165 0.119 Uiso 1 1 calc GR . . . .
H23C H 0.3725 0.5108 0.7123 0.119 Uiso 1 1 calc GR . . . .
C24 C 0.6122(3) 0.4133(3) 0.5942(2) 0.0604(9) Uani 1 1 d . U . . .
H24A H 0.6896 0.4088 0.5929 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.5878 0.4536 0.5428 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.6045 0.3395 0.6033 0.091 Uiso 1 1 calc GR . . . .
C25 C 1.0011(2) 0.6251(2) 0.73343(16) 0.0338(5) Uani 1 1 d . U . . .
C26 C 1.0563(2) 0.5228(2) 0.70371(17) 0.0368(6) Uani 1 1 d . U . . .
C27 C 1.1284(3) 0.4382(3) 0.7503(2) 0.0494(7) Uani 1 1 d . U . . .
H27 H 1.1661 0.3722 0.7303 0.059 Uiso 1 1 calc R . . . .
C28 C 1.1462(3) 0.4485(3) 0.8260(2) 0.0588(9) Uani 1 1 d . U . . .
H28 H 1.1957 0.3904 0.8561 0.071 Uiso 1 1 calc R . . . .
C29 C 1.0900(3) 0.5454(3) 0.85606(19) 0.0516(8) Uani 1 1 d . U . . .
H29 H 1.1012 0.5518 0.9073 0.062 Uiso 1 1 calc R . . . .
C30 C 1.0166(2) 0.6343(3) 0.81233(17) 0.0389(6) Uani 1 1 d . U . . .
C31 C 1.0446(2) 0.5036(2) 0.62033(18) 0.0401(6) Uani 1 1 d . U . . .
H31 H 0.9764 0.5594 0.6025 0.048 Uiso 1 1 calc R . . . .
C32 C 1.0320(3) 0.3886(3) 0.6235(2) 0.0551(8) Uani 1 1 d . U . . .
H32A H 1.0999 0.3323 0.6373 0.083 Uiso 1 1 calc GR . . . .
H32B H 1.0185 0.3832 0.5708 0.083 Uiso 1 1 calc GR . . . .
H32C H 0.9699 0.3778 0.6641 0.083 Uiso 1 1 calc GR . . . .
C33 C 1.1448(3) 0.5223(3) 0.5574(2) 0.0551(8) Uani 1 1 d . U . . .
H33A H 1.1452 0.5983 0.5509 0.083 Uiso 1 1 calc GR . . . .
H33B H 1.1386 0.5069 0.5057 0.083 Uiso 1 1 calc GR . . . .
H33C H 1.2134 0.4733 0.5760 0.083 Uiso 1 1 calc GR . . . .
C34 C 0.9613(3) 0.7373(3) 0.85274(18) 0.0458(7) Uani 1 1 d . U . . .
H34 H 0.9060 0.7897 0.8187 0.055 Uiso 1 1 calc R . . . .
C35 C 1.0472(4) 0.7955(4) 0.8571(3) 0.0694(11) Uani 1 1 d . U . . .
H35A H 1.1012 0.7466 0.8916 0.104 Uiso 1 1 calc GR . . . .
H35B H 1.0094 0.8625 0.8796 0.104 Uiso 1 1 calc GR . . . .
H35C H 1.0851 0.8140 0.8031 0.104 Uiso 1 1 calc GR . . . .
C36 C 0.8988(3) 0.7103(3) 0.93917(19) 0.0577(9) Uani 1 1 d . U . . .
H36A H 0.8421 0.6771 0.9361 0.087 Uiso 1 1 calc GR . . . .
H36B H 0.8639 0.7778 0.9615 0.087 Uiso 1 1 calc GR . . . .
H36C H 0.9512 0.6591 0.9739 0.087 Uiso 1 1 calc GR . . . .
C37 C 0.9242(2) 0.8878(2) 0.67298(17) 0.0379(6) Uani 1 1 d . U . . .
C38 C 0.8346(3) 0.9760(3) 0.69960(18) 0.0441(7) Uani 1 1 d . U . . .
C39 C 0.8575(3) 1.0719(3) 0.7075(2) 0.0584(9) Uani 1 1 d . U . . .
H39 H 0.7992 1.1295 0.7274 0.070 Uiso 1 1 calc R . . . .
C40 C 0.9648(4) 1.0834(3) 0.6865(3) 0.0667(10) Uani 1 1 d . U . . .
H40 H 0.9788 1.1473 0.6935 0.080 Uiso 1 1 calc R . . . .
C41 C 1.0507(3) 0.9999(3) 0.6554(2) 0.0593(9) Uani 1 1 d . U . . .
H41 H 1.1221 1.0094 0.6392 0.071 Uiso 1 1 calc R . . . .
C42 C 1.0332(3) 0.9015(3) 0.64739(19) 0.0454(7) Uani 1 1 d . U . . .
C43 C 0.7124(3) 0.9747(3) 0.7189(2) 0.0488(7) Uani 1 1 d . U . . .
H43 H 0.7086 0.9066 0.7040 0.059 Uiso 1 1 calc R . . . .
C44 C 0.6373(3) 1.0744(3) 0.6681(3) 0.0663(10) Uani 1 1 d . U . . .
H44A H 0.6387 1.1423 0.6821 0.099 Uiso 1 1 calc GR . . . .
H44B H 0.5616 1.0694 0.6794 0.099 Uiso 1 1 calc GR . . . .
H44C H 0.6645 1.0740 0.6108 0.099 Uiso 1 1 calc GR . . . .
C45 C 0.6685(4) 0.9716(3) 0.8105(2) 0.0649(10) Uani 1 1 d . U . . .
H45A H 0.7101 0.9034 0.8411 0.097 Uiso 1 1 calc GR . . . .
H45B H 0.5902 0.9754 0.8200 0.097 Uiso 1 1 calc GR . . . .
H45C H 0.6778 1.0340 0.8279 0.097 Uiso 1 1 calc GR . . . .
C46 C 1.1301(3) 0.8162(3) 0.6065(2) 0.0535(8) Uani 1 1 d D U . . .
H46A H 1.1031 0.7520 0.6086 0.064 Uiso 0.3221 1 calc R . P A 2
H46 H 1.1208 0.7422 0.6300 0.064 Uiso 0.6779 1 calc R . P B 1
C47A C 1.1206(7) 0.8379(8) 0.5134(4) 0.068(2) Uani 0.6779 1 d D U P C 1
H47A H 1.1252 0.9117 0.4893 0.101 Uiso 0.6779 1 calc GR . P C 1
H47B H 1.0498 0.8311 0.5066 0.101 Uiso 0.6779 1 calc GR . P C 1
H47C H 1.1809 0.7842 0.4870 0.101 Uiso 0.6779 1 calc GR . P C 1
C48A C 1.2479(6) 0.8137(8) 0.6174(6) 0.084(2) Uani 0.6779 1 d D U P C 1
H48A H 1.3022 0.7498 0.5979 0.126 Uiso 0.6779 1 calc GR . P C 1
H48B H 1.2509 0.8091 0.6744 0.126 Uiso 0.6779 1 calc GR . P C 1
H48C H 1.2644 0.8805 0.5867 0.126 Uiso 0.6779 1 calc GR . P C 1
C49A C 0.3099(18) 1.079(2) 0.9188(9) 0.078(3) Uani 0.5835 1 d D U P D 1
C50A C 0.2524(6) 1.0020(7) 0.9657(6) 0.0746(18) Uani 0.5835 1 d D U P D 1
H50A H 0.2658 0.9671 1.0187 0.089 Uiso 0.5835 1 calc R . P D 1
C51A C 0.1740(8) 0.9815(8) 0.9271(6) 0.082(2) Uani 0.5835 1 d D U P D 1
H51A H 0.1345 0.9323 0.9571 0.098 Uiso 0.5835 1 calc R . P D 1
C52A C 0.1522(10) 1.0259(9) 0.8528(7) 0.083(3) Uani 0.5835 1 d D U P D 1
H52A H 0.0978 1.0104 0.8315 0.099 Uiso 0.5835 1 calc R . P D 1
C53A C 0.2097(9) 1.0934(9) 0.8088(7) 0.083(3) Uani 0.5835 1 d D U P D 1
H53A H 0.1964 1.1248 0.7552 0.100 Uiso 0.5835 1 calc R . P D 1
C54A C 0.2904(7) 1.1190(7) 0.8410(6) 0.0758(18) Uani 0.5835 1 d D U P D 1
H54A H 0.3314 1.1647 0.8075 0.091 Uiso 0.5835 1 calc R . P D 1
C55A C 0.3911(8) 1.1005(11) 0.9571(7) 0.127(4) Uani 0.5835 1 d D U P D 1
H55A H 0.3530 1.1380 1.0026 0.191 Uiso 0.5835 1 calc GR . P D 1
H55B H 0.4306 1.1467 0.9179 0.191 Uiso 0.5835 1 calc GR . P D 1
H55C H 0.4438 1.0311 0.9764 0.191 Uiso 0.5835 1 calc GR . P D 1
C47B C 1.1586(18) 0.8605(18) 0.5182(8) 0.080(5) Uani 0.3221 1 d D U P C 2
H47D H 1.0939 0.8780 0.4909 0.120 Uiso 0.3221 1 calc GR . P C 2
H47E H 1.2193 0.8052 0.4936 0.120 Uiso 0.3221 1 calc GR . P C 2
H47F H 1.1808 0.9267 0.5132 0.120 Uiso 0.3221 1 calc GR . P C 2
C48B C 1.2317(13) 0.773(2) 0.6544(11) 0.098(6) Uani 0.3221 1 d D U P C 2
H48D H 1.2945 0.7275 0.6233 0.147 Uiso 0.3221 1 calc GR . P C 2
H48E H 1.2124 0.7295 0.7062 0.147 Uiso 0.3221 1 calc GR . P C 2
H48F H 1.2514 0.8352 0.6634 0.147 Uiso 0.3221 1 calc GR . P C 2
C49B C 0.2163(10) 1.0316(9) 0.9193(8) 0.079(2) Uani 0.4165 1 d D U P E 2
C50B C 0.1790(12) 1.0594(13) 0.8403(9) 0.081(4) Uani 0.4165 1 d D U P E 2
H50B H 0.1206 1.0367 0.8308 0.097 Uiso 0.4165 1 calc R . P E 2
C51B C 0.2344(12) 1.1215(13) 0.7794(9) 0.085(3) Uani 0.4165 1 d D U P E 2
H51B H 0.2094 1.1408 0.7285 0.102 Uiso 0.4165 1 calc R . P E 2
C52B C 0.3184(10) 1.1564(10) 0.7851(9) 0.094(3) Uani 0.4165 1 d D U P E 2
H52B H 0.3508 1.1988 0.7407 0.113 Uiso 0.4165 1 calc R . P E 2
C53B C 0.3547(10) 1.1285(10) 0.8568(9) 0.092(3) Uani 0.4165 1 d D U P E 2
H53B H 0.4131 1.1532 0.8638 0.111 Uiso 0.4165 1 calc R . P E 2
C54B C 0.306(2) 1.061(3) 0.9241(13) 0.081(4) Uani 0.4165 1 d D U P E 2
H54B H 0.3383 1.0375 0.9724 0.098 Uiso 0.4165 1 calc R . P E 2
C55B C 0.1546(14) 0.9725(13) 0.9840(11) 0.127(5) Uani 0.4165 1 d D U P E 2
H55D H 0.0756 1.0029 0.9802 0.190 Uiso 0.4165 1 calc GR . P E 2
H55E H 0.1685 0.9801 1.0360 0.190 Uiso 0.4165 1 calc GR . P E 2
H55F H 0.1783 0.8950 0.9793 0.190 Uiso 0.4165 1 calc GR . P E 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
As1 Ge1 2.4851(4) . ?
As1 C1 2.020(3) . ?
As1 C13 2.000(3) . ?
As2 Ge1 2.4771(4) . ?
As2 C25 2.023(3) . ?
As2 C37 2.001(3) . ?
C1 C2 1.423(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.378(4) . ?
C2 C7 1.526(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(4) . ?
C6 C10 1.529(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.523(5) . ?
C7 C9 1.530(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.534(5) . ?
C10 C12 1.527(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.409(4) . ?
C13 C18 1.412(4) . ?
C14 C15 1.395(4) . ?
C14 C19 1.512(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(4) . ?
C18 C22 1.525(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.530(4) . ?
C19 C21 1.533(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.534(5) . ?
C22 C24 1.524(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.425(4) . ?
C25 C30 1.421(4) . ?
C26 C27 1.380(4) . ?
C26 C31 1.527(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(4) . ?
C30 C34 1.524(4) . ?
C31 H31 0.9800 . ?
C31 C32 1.524(4) . ?
C31 C33 1.530(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.526(5) . ?
C34 C36 1.538(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.404(4) . ?
C37 C42 1.417(4) . ?
C38 C39 1.391(5) . ?
C38 C43 1.521(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.391(5) . ?
C42 C46 1.523(5) . ?
C43 H43 0.9800 . ?
C43 C44 1.529(5) . ?
C43 C45 1.533(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9800 . ?
C46 H46 0.9800 . ?
C46 C47A 1.556(7) . ?
C46 C48A 1.529(7) . ?
C46 C47B 1.488(12) . ?
C46 C48B 1.543(13) . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C49A C50A 1.421(15) . ?
C49A C54A 1.341(14) . ?
C49A C55A 1.444(14) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.410(11) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.301(13) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.318(13) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.403(13) . ?
C54A H54A 0.9300 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49B C50B 1.437(17) . ?
C49B C54B 1.337(16) . ?
C49B C55B 1.431(15) . ?
C50B H50B 0.9300 . ?
C50B C51B 1.375(15) . ?
C51B H51B 0.9300 . ?
C51B C52B 1.307(15) . ?
C52B H52B 0.9300 . ?
C52B C53B 1.317(16) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.427(18) . ?
C54B H54B 0.9300 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?

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
C1 As1 Ge1 71.75(7) . . ?
C13 As1 Ge1 108.70(8) . . ?
C13 As1 C1 105.41(11) . . ?
C25 As2 Ge1 73.28(7) . . ?
C37 As2 Ge1 109.94(8) . . ?
C37 As2 C25 104.54(11) . . ?
As2 Ge1 As1 90.808(13) . . ?
C2 C1 As1 115.29(19) . . ?
C6 C1 As1 125.3(2) . . ?
C6 C1 C2 119.2(2) . . ?
C1 C2 C7 124.0(2) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C7 117.0(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C10 125.0(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C10 116.2(3) . . ?
C2 C7 H7 108.0 . . ?
C2 C7 C9 112.9(3) . . ?
C8 C7 C2 109.7(3) . . ?
C8 C7 H7 108.0 . . ?
C8 C7 C9 110.1(3) . . ?
C9 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.8 . . ?
C6 C10 C11 113.0(3) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 C6 110.2(3) . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 110.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 As1 121.9(2) . . ?
C14 C13 C18 120.3(3) . . ?
C18 C13 As1 117.5(2) . . ?
C13 C14 C19 124.6(3) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C19 117.4(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C22 122.3(3) . . ?
C17 C18 C13 118.6(3) . . ?
C17 C18 C22 119.0(3) . . ?
C14 C19 H19 107.7 . . ?
C14 C19 C20 111.5(3) . . ?
C14 C19 C21 111.6(3) . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C21 110.5(3) . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.9 . . ?
C18 C22 C23 114.5(3) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 C18 109.3(3) . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 109.1(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 As2 115.37(19) . . ?
C30 C25 As2 125.7(2) . . ?
C30 C25 C26 119.0(3) . . ?
C25 C26 C31 123.3(2) . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 C31 117.7(3) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.0(3) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C34 124.8(3) . . ?
C29 C30 C25 118.9(3) . . ?
C29 C30 C34 116.3(3) . . ?
C26 C31 H31 107.7 . . ?
C26 C31 C33 109.9(2) . . ?
C32 C31 C26 112.8(3) . . ?
C32 C31 H31 107.7 . . ?
C32 C31 C33 110.7(3) . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.8 . . ?
C30 C34 C35 111.3(3) . . ?
C30 C34 C36 112.6(3) . . ?
C35 C34 H34 107.8 . . ?
C35 C34 C36 109.4(3) . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 As2 123.2(2) . . ?
C38 C37 C42 120.0(3) . . ?
C42 C37 As2 116.5(2) . . ?
C37 C38 C43 124.0(3) . . ?
C39 C38 C37 118.6(3) . . ?
C39 C38 C43 117.4(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C46 122.7(3) . . ?
C41 C42 C37 118.6(3) . . ?
C41 C42 C46 118.5(3) . . ?
C38 C43 H43 107.8 . . ?
C38 C43 C44 111.2(3) . . ?
C38 C43 C45 111.7(3) . . ?
C44 C43 H43 107.8 . . ?
C44 C43 C45 110.4(3) . . ?
C45 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 106.7 . . ?
C42 C46 H46 107.6 . . ?
C42 C46 C47A 108.6(4) . . ?
C42 C46 C48A 115.4(5) . . ?
C42 C46 C48B 111.6(9) . . ?
C47A C46 H46 107.6 . . ?
C48A C46 H46 107.6 . . ?
C48A C46 C47A 109.6(5) . . ?
C47B C46 C42 110.9(9) . . ?
C47B C46 H46A 106.7 . . ?
C47B C46 C48B 113.8(10) . . ?
C48B C46 H46A 106.7 . . ?
C46 C47A H47A 109.5 . . ?
C46 C47A H47B 109.5 . . ?
C46 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46 C48A H48A 109.5 . . ?
C46 C48A H48B 109.5 . . ?
C46 C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C50A C49A C55A 116.8(11) . . ?
C54A C49A C50A 117.3(10) . . ?
C54A C49A C55A 125.7(11) . . ?
C49A C50A H50A 122.0 . . ?
C51A C50A C49A 116.1(10) . . ?
C51A C50A H50A 122.0 . . ?
C50A C51A H51A 117.3 . . ?
C52A C51A C50A 125.3(10) . . ?
C52A C51A H51A 117.3 . . ?
C51A C52A H52A 121.0 . . ?
C51A C52A C53A 118.0(10) . . ?
C53A C52A H52A 121.0 . . ?
C52A C53A H53A 119.3 . . ?
C52A C53A C54A 121.4(11) . . ?
C54A C53A H53A 119.3 . . ?
C49A C54A C53A 121.7(10) . . ?
C49A C54A H54A 119.1 . . ?
C53A C54A H54A 119.1 . . ?
C49A C55A H55A 109.5 . . ?
C49A C55A H55B 109.5 . . ?
C49A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C54B C49B C50B 116.6(12) . . ?
C54B C49B C55B 126.9(14) . . ?
C55B C49B C50B 116.5(14) . . ?
C49B C50B H50B 121.8 . . ?
C51B C50B C49B 116.3(12) . . ?
C51B C50B H50B 121.8 . . ?
C50B C51B H51B 116.4 . . ?
C52B C51B C50B 127.2(14) . . ?
C52B C51B H51B 116.4 . . ?
C51B C52B H52B 121.7 . . ?
C51B C52B C53B 116.7(12) . . ?
C53B C52B H52B 121.7 . . ?
C52B C53B H53B 119.3 . . ?
C52B C53B C54B 121.4(13) . . ?
C54B C53B H53B 119.3 . . ?
C49B C54B C53B 121.5(13) . . ?
C49B C54B H54B 119.2 . . ?
C53B C54B H54B 119.2 . . ?
C49B C55B H55D 109.5 . . ?
C49B C55B H55E 109.5 . . ?
C49B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.908
_vrf_PLAT094_kji170015_fa        
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.34 Report
RESPONSE: The spurious peaks in the Fourier difference map do not appear to 
correspond to any chemically-sensible disordered component of the molecule 
nor is there any evidence of twinning. There is a possibility that this may 
be the result of partial decomposition of the crystal as the constituent 
compound is sesnitive to air, light and temperature.
;
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1810822'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_audit_creation_date             2015-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H58 As Li O3, C36.01 H58.97 As Li O3'
_chemical_formula_sum            'C72.01 H116.97 As2 Li2 O6'
_chemical_formula_weight         1242.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H58 O3 As1 Li1'
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'
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                   11.4059(2)
_cell_length_b                   17.5174(3)
_cell_length_c                   19.3810(5)
_cell_angle_alpha                68.376(2)
_cell_angle_beta                 80.7734(18)
_cell_angle_gamma                89.4407(16)
_cell_volume                     3548.14(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23118
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.1210
_cell_measurement_theta_min      3.1970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71162
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.757
_diffrn_reflns_theta_min         2.920
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00  -10.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008  137.0000   13.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008 -137.0000  -49.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008  -99.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega   14.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008  -99.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega  -36.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008   19.0000    0.0000 127

#__ type_ start__ end____ width___ exp.time_
  6 omega  -79.00   -9.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008    0.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega  -39.00   65.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.0633   57.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
  8 omega  -85.00   17.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.0633  -38.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega  -39.00   65.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.0633   57.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
 10 omega  -16.00   86.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008   38.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega   22.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008 -132.0000  127.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0047463000
_diffrn_orient_matrix_UB_12      -0.0231063000
_diffrn_orient_matrix_UB_13      0.0380558000
_diffrn_orient_matrix_UB_21      0.0514525000
_diffrn_orient_matrix_UB_22      -0.0178115000
_diffrn_orient_matrix_UB_23      -0.0121133000
_diffrn_orient_matrix_UB_31      0.0362059000
_diffrn_orient_matrix_UB_32      0.0324271000
_diffrn_orient_matrix_UB_33      0.0004897000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12267
_reflns_number_total             16256
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         16256
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.019
_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)+(0.0411P)²+1.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          
;
There is disorder in this structure involving two 
orientations of a THF molecule and one of a diethyl 
ether molecule coordinating to a lithium centre. The 
occupancies of these three parts were allowed to 
refine with isotropic atom treatment. Upon 
convergence, the occupancies were fixed before 
anisotropy was introduced to the model. Restraints 
were applied a appropriate to model this disorder.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6C-Li2 \\sim O6A-Li2 \\sim O6B-Li2
 with sigma of 0.02
 C36-C35B \\sim C35A-C36
 with sigma of 0.02
 C35A-C34 \\sim C34-C35B
 with sigma of 0.02
 O4A-Li2 \\sim O4B-Li2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) = Uanis(O6B) = Uanis(O6C)
Uanis(C71C) = Uanis(C72A) = Uanis(C72B)
Uanis(C72C) = Uanis(C71A) = Uanis(C71B)
Uanis(C70A) = Uanis(C70C) = Uanis(C70B)
Uanis(C69C) = Uanis(C69A) = Uanis(C69B)
Uanis(C35B) = Uanis(C35A)
Uanis(O4A) = Uanis(O4B)
Uanis(C61A) = Uanis(C61B)
Uanis(C62A) = Uanis(C62B)
Uanis(C63A) = Uanis(C63B)
Uanis(C64A) = Uanis(C64B)
4. Rigid body (RIGU) restrains
 O6A, C69A, C70A, C71A, C72A, O6B, C69B, C70B, C71B, C72B, O6C, C69C, C70C,
 C71C, C72C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4A, C61A, C62A, C63A, C64A, O4B, C61B, C62B, C63B, C64B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O6B, C69B, C70B, C71B, C72B} sigma for 1-2: 0.02, 1-3: 0.02
as
{O6A, C69A, C70A, C71A, C72A}
{O4A, C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.02
as
{O4B, C61B, C62B, C63B, C64B}
6. Others
 Fixed Sof: H34A(0.72735) H34B(0.72735) H34C(0.27265) H34D(0.27265)
 H36A(0.72735) H36B(0.72735) H36C(0.27265) H36D(0.27265) O4A(0.42724)
 C61A(0.42724) H61A(0.42724) H61B(0.42724) C62A(0.42724) H62A(0.42724)
 H62B(0.42724) C63A(0.42724) H63A(0.42724) H63B(0.42724) C64A(0.42724)
 H64A(0.42724) H64B(0.42724) O6A(0.33598) C69A(0.33598) H69A(0.33598)
 H69B(0.33598) C70A(0.33598) H70A(0.33598) H70B(0.33598) C71A(0.33598)
 H71A(0.33598) H71B(0.33598) C72A(0.33598) H72A(0.33598) H72B(0.33598)
 C35A(0.65728) H35A(0.65728) H35B(0.65728) O4B(0.57276) C61B(0.57276)
 H61C(0.57276) H61D(0.57276) C62B(0.57276) H62C(0.57276) H62D(0.57276)
 C63B(0.57276) H63C(0.57276) H63D(0.57276) C64B(0.57276) H64C(0.57276)
 H64D(0.57276) O6B(0.18998) C69B(0.18998) H69C(0.18998) H69D(0.18998)
 C70B(0.18998) H70C(0.18998) H70D(0.18998) C71B(0.18998) H71C(0.18998)
 H71D(0.18998) C72B(0.18998) H72C(0.18998) H72D(0.18998) C35B(0.34272)
 H35C(0.34272) H35D(0.34272) O6C(0.47645) C69C(0.47645) H69E(0.47645)
 H69F(0.47645) C70C(0.47645) H70E(0.47645) H70F(0.47645) H70G(0.47645)
 C71C(0.47645) H71E(0.47645) H71F(0.47645) C72C(0.47645) H72E(0.47645)
 H72F(0.47645) H72G(0.47645)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22), C43(H43), C46(H46), C55(H55), C58(H58)
7.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C34(H34C,H34D), C36(H36A,H36B), C36(H36C,H36D), C65(H65A,H65B),
  C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C61A(H61A,H61B), C62A(H62A,
 H62B), C63A(H63A,H63B), C64A(H64A,H64B), C69A(H69A,H69B), C70A(H70A,H70B),
 C71A(H71A,H71B), C72A(H72A,H72B), C35A(H35A,H35B), C61B(H61C,H61D), C62B(H62C,
 H62D), C63B(H63C,H63D), C64B(H64C,H64D), C69B(H69C,H69D), C70B(H70C,H70D),
 C71B(H71C,H71D), C72B(H72C,H72D), C35B(H35C,H35D), C69C(H69E,H69F), C71C(H71E,
 H71F)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C39(H39), C40(H40),
 C41(H41), C51(H51), C52(H52), C53(H53)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C70C(H70E,H70F,H70G), C72C(H72E,H72F,H72G)
;
_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
As1 As 0.18396(2) 0.96617(2) 0.26196(2) 0.02635(6) Uani 1 1 d . . . . .
As2 As 0.43880(2) 0.45531(2) 0.27954(2) 0.02456(6) Uani 1 1 d . . . . .
O1 O 0.47325(13) 0.86988(9) 0.24881(10) 0.0409(4) Uani 1 1 d . . . . .
O2 O 0.45707(13) 1.02087(9) 0.30815(9) 0.0366(4) Uani 1 1 d . . . . .
O3 O 0.51083(13) 1.04638(10) 0.14289(9) 0.0395(4) Uani 1 1 d . . . . .
O5 O 0.15970(12) 0.36145(9) 0.26453(9) 0.0365(4) Uani 1 1 d . . . . .
C1 C 0.08767(16) 0.86210(11) 0.29398(11) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.02877(16) 0.84138(12) 0.24356(12) 0.0256(4) Uani 1 1 d . . . . .
C3 C -0.04393(18) 0.76989(13) 0.27030(13) 0.0326(5) Uani 1 1 d . . . . .
H3 H -0.0852 0.7573 0.2366 0.039 Uiso 1 1 calc R . . . .
C4 C -0.05777(19) 0.71679(13) 0.34446(13) 0.0366(5) Uani 1 1 d . . . . .
H4 H -0.1086 0.6685 0.3618 0.044 Uiso 1 1 calc R . . . .
C5 C 0.00294(18) 0.73463(12) 0.39305(12) 0.0318(5) Uani 1 1 d . . . . .
H5 H -0.0044 0.6971 0.4437 0.038 Uiso 1 1 calc R . . . .
C6 C 0.07480(16) 0.80627(12) 0.36966(11) 0.0252(4) Uani 1 1 d . . . . .
C7 C 0.04204(18) 0.89398(13) 0.16027(12) 0.0312(5) Uani 1 1 d . . . . .
H7 H 0.1019 0.9400 0.1495 0.037 Uiso 1 1 calc R . . . .
C8 C 0.0897(2) 0.84490(16) 0.11159(14) 0.0479(6) Uani 1 1 d . . . . .
H8A H 0.1653 0.8221 0.1252 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.1023 0.8812 0.0584 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.0320 0.8000 0.1201 0.072 Uiso 1 1 calc GR . . . .
C9 C -0.0736(2) 0.93217(15) 0.13818(14) 0.0414(6) Uani 1 1 d . . . . .
H9A H -0.1332 0.8885 0.1460 0.062 Uiso 1 1 calc GR . . . .
H9B H -0.0593 0.9687 0.0850 0.062 Uiso 1 1 calc GR . . . .
H9C H -0.1027 0.9638 0.1693 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.13754(19) 0.82276(13) 0.42685(12) 0.0306(5) Uani 1 1 d . . . . .
H10 H 0.1559 0.8834 0.4079 0.037 Uiso 1 1 calc R . . . .
C11 C 0.0621(3) 0.7986(2) 0.50441(16) 0.0715(10) Uani 1 1 d . . . . .
H11A H -0.0153 0.8230 0.4998 0.107 Uiso 1 1 calc GR . . . .
H11B H 0.1025 0.8185 0.5360 0.107 Uiso 1 1 calc GR . . . .
H11C H 0.0503 0.7385 0.5275 0.107 Uiso 1 1 calc GR . . . .
C12 C 0.2548(2) 0.78188(19) 0.43244(17) 0.0604(8) Uani 1 1 d . . . . .
H12A H 0.2408 0.7223 0.4483 0.091 Uiso 1 1 calc GR . . . .
H12B H 0.2931 0.7937 0.4695 0.091 Uiso 1 1 calc GR . . . .
H12C H 0.3066 0.8031 0.3832 0.091 Uiso 1 1 calc GR . . . .
C13 C 0.06566(16) 1.04521(11) 0.21994(11) 0.0241(4) Uani 1 1 d . . . . .
C14 C 0.09142(18) 1.10583(12) 0.14660(12) 0.0287(4) Uani 1 1 d . . . . .
C15 C 0.0073(2) 1.16284(13) 0.11969(14) 0.0381(5) Uani 1 1 d . . . . .
H15 H 0.0254 1.2036 0.0704 0.046 Uiso 1 1 calc R . . . .
C16 C -0.1016(2) 1.16109(14) 0.16320(15) 0.0421(6) Uani 1 1 d . . . . .
H16 H -0.1584 1.1998 0.1439 0.051 Uiso 1 1 calc R . . . .
C17 C -0.12696(19) 1.10259(14) 0.23503(14) 0.0362(5) Uani 1 1 d . . . . .
H17 H -0.2022 1.1013 0.2648 0.043 Uiso 1 1 calc R . . . .
C18 C -0.04562(17) 1.04547(12) 0.26503(12) 0.0282(4) Uani 1 1 d . . . . .
C19 C 0.2098(2) 1.11322(14) 0.09525(12) 0.0359(5) Uani 1 1 d . . . . .
H19 H 0.2522 1.0620 0.1179 0.043 Uiso 1 1 calc R . . . .
C20 C 0.1971(3) 1.12034(18) 0.01596(15) 0.0545(7) Uani 1 1 d . . . . .
H20A H 0.1473 1.0736 0.0189 0.082 Uiso 1 1 calc GR . . . .
H20B H 0.2758 1.1203 -0.0130 0.082 Uiso 1 1 calc GR . . . .
H20C H 0.1599 1.1717 -0.0090 0.082 Uiso 1 1 calc GR . . . .
C21 C 0.2866(2) 1.18572(15) 0.09258(15) 0.0470(6) Uani 1 1 d . . . . .
H21A H 0.2458 1.2367 0.0726 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.3632 1.1895 0.0599 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.3001 1.1774 0.1435 0.071 Uiso 1 1 calc GR . . . .
C22 C -0.07899(19) 0.98706(13) 0.34636(13) 0.0338(5) Uani 1 1 d . . . . .
H22 H -0.0111 0.9507 0.3586 0.041 Uiso 1 1 calc R . . . .
C23 C -0.0948(3) 1.03331(16) 0.40033(15) 0.0511(7) Uani 1 1 d . . . . .
H23A H -0.0206 1.0645 0.3945 0.077 Uiso 1 1 calc GR . . . .
H23B H -0.1149 0.9938 0.4523 0.077 Uiso 1 1 calc GR . . . .
H23C H -0.1589 1.0712 0.3887 0.077 Uiso 1 1 calc GR . . . .
C24 C -0.1885(2) 0.93139(18) 0.35810(18) 0.0612(8) Uani 1 1 d . . . . .
H24A H -0.2569 0.9651 0.3458 0.092 Uiso 1 1 calc GR . . . .
H24B H -0.2055 0.8934 0.4108 0.092 Uiso 1 1 calc GR . . . .
H24C H -0.1734 0.8999 0.3252 0.092 Uiso 1 1 calc GR . . . .
C25 C 0.5949(2) 0.85433(15) 0.26138(17) 0.0477(6) Uani 1 1 d . . . . .
H25A H 0.6028 0.8509 0.3126 0.057 Uiso 1 1 calc R . . . .
H25B H 0.6502 0.8991 0.2242 0.057 Uiso 1 1 calc R . . . .
C26 C 0.6224(2) 0.77484(17) 0.25272(18) 0.0557(7) Uani 1 1 d . . . . .
H26A H 0.6741 0.7430 0.2885 0.067 Uiso 1 1 calc R . . . .
H26B H 0.6616 0.7837 0.2008 0.067 Uiso 1 1 calc R . . . .
C27 C 0.5003(2) 0.73165(16) 0.27056(18) 0.0553(7) Uani 1 1 d . . . . .
H27A H 0.4996 0.6904 0.2469 0.066 Uiso 1 1 calc R . . . .
H27B H 0.4738 0.7044 0.3256 0.066 Uiso 1 1 calc R . . . .
C28 C 0.4236(2) 0.80216(15) 0.23649(16) 0.0456(6) Uani 1 1 d . . . . .
H28A H 0.4274 0.8145 0.1820 0.055 Uiso 1 1 calc R . . . .
H28B H 0.3396 0.7892 0.2618 0.055 Uiso 1 1 calc R . . . .
C29 C 0.4627(3) 0.9724(2) 0.38467(16) 0.0645(8) Uani 1 1 d . . . . .
H29A H 0.5447 0.9761 0.3944 0.077 Uiso 1 1 calc R . . . .
H29B H 0.4415 0.9141 0.3951 0.077 Uiso 1 1 calc R . . . .
C30 C 0.3802(3) 1.0020(2) 0.43382(17) 0.0711(9) Uani 1 1 d . . . . .
H30A H 0.4232 1.0185 0.4671 0.085 Uiso 1 1 calc R . . . .
H30B H 0.3187 0.9585 0.4656 0.085 Uiso 1 1 calc R . . . .
C31 C 0.3252(3) 1.07343(19) 0.38406(17) 0.0641(8) Uani 1 1 d . . . . .
H31A H 0.3250 1.1198 0.4017 0.077 Uiso 1 1 calc R . . . .
H31B H 0.2423 1.0588 0.3826 0.077 Uiso 1 1 calc R . . . .
C32 C 0.4005(3) 1.09562(15) 0.30835(15) 0.0509(7) Uani 1 1 d . . . . .
H32A H 0.3509 1.1151 0.2683 0.061 Uiso 1 1 calc R . . . .
H32B H 0.4611 1.1396 0.2999 0.061 Uiso 1 1 calc R . . . .
C33 C 0.6039(2) 1.10443(19) 0.13481(17) 0.0604(8) Uani 1 1 d . . . . .
H33A H 0.6500 1.0821 0.1764 0.072 Uiso 1 1 calc R . . . .
H33B H 0.5700 1.1561 0.1364 0.072 Uiso 1 1 calc R . . . .
C34 C 0.6812(3) 1.1203(2) 0.06246(15) 0.0628(8) Uani 1 1 d D . . . .
H34A H 0.7563 1.0921 0.0702 0.075 Uiso 0.7274 1 calc R . P A 1
H34B H 0.7004 1.1801 0.0357 0.075 Uiso 0.7274 1 calc R . P A 1
H34C H 0.7661 1.1216 0.0675 0.075 Uiso 0.2726 1 calc R . P B 2
H34D H 0.6644 1.1732 0.0242 0.075 Uiso 0.2726 1 calc R . P B 2
C36 C 0.5261(2) 1.02534(17) 0.07728(15) 0.0515(7) Uani 1 1 d D . . . .
H36A H 0.4492 1.0261 0.0596 0.062 Uiso 0.7274 1 calc R . P C 1
H36B H 0.5562 0.9695 0.0891 0.062 Uiso 0.7274 1 calc R . P C 1
H36C H 0.4717 1.0556 0.0427 0.062 Uiso 0.2726 1 calc R . P D 2
H36D H 0.5103 0.9656 0.0914 0.062 Uiso 0.2726 1 calc R . P D 2
C37 C 0.58167(16) 0.53097(11) 0.23355(11) 0.0236(4) Uani 1 1 d . . . . .
C38 C 0.59795(18) 0.58692(12) 0.15832(12) 0.0276(4) Uani 1 1 d . . . . .
C39 C 0.69808(19) 0.64152(13) 0.12906(13) 0.0337(5) Uani 1 1 d . . . . .
H39 H 0.7078 0.6794 0.0784 0.040 Uiso 1 1 calc R . . . .
C40 C 0.78262(19) 0.64144(14) 0.17221(13) 0.0372(5) Uani 1 1 d . . . . .
H40 H 0.8509 0.6783 0.1513 0.045 Uiso 1 1 calc R . . . .
C41 C 0.76762(18) 0.58762(13) 0.24586(13) 0.0335(5) Uani 1 1 d . . . . .
H41 H 0.8265 0.5876 0.2755 0.040 Uiso 1 1 calc R . . . .
C42 C 0.66821(17) 0.53314(12) 0.27820(12) 0.0259(4) Uani 1 1 d . . . . .
C43 C 0.5106(2) 0.59070(13) 0.10557(12) 0.0351(5) Uani 1 1 d . . . . .
H43 H 0.4506 0.5436 0.1323 0.042 Uiso 1 1 calc R . . . .
C44 C 0.4438(2) 0.66980(16) 0.08780(15) 0.0509(7) Uani 1 1 d . . . . .
H44A H 0.4009 0.6728 0.1347 0.076 Uiso 1 1 calc GR . . . .
H44B H 0.3870 0.6701 0.0548 0.076 Uiso 1 1 calc GR . . . .
H44C H 0.5007 0.7173 0.0625 0.076 Uiso 1 1 calc GR . . . .
C45 C 0.5708(2) 0.58135(15) 0.03336(13) 0.0461(6) Uani 1 1 d . . . . .
H45A H 0.6254 0.6292 0.0038 0.069 Uiso 1 1 calc GR . . . .
H45B H 0.5104 0.5775 0.0039 0.069 Uiso 1 1 calc GR . . . .
H45C H 0.6155 0.5313 0.0459 0.069 Uiso 1 1 calc GR . . . .
C46 C 0.65590(19) 0.48019(13) 0.36110(12) 0.0314(5) Uani 1 1 d . . . . .
H46 H 0.5805 0.4454 0.3749 0.038 Uiso 1 1 calc R . . . .
C47 C 0.7565(2) 0.42201(17) 0.37843(16) 0.0560(7) Uani 1 1 d . . . . .
H47A H 0.7584 0.3863 0.3495 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.7435 0.3882 0.4323 0.084 Uiso 1 1 calc GR . . . .
H47C H 0.8324 0.4540 0.3646 0.084 Uiso 1 1 calc GR . . . .
C48 C 0.6431(2) 0.53288(16) 0.40933(14) 0.0473(6) Uani 1 1 d . . . . .
H48A H 0.7168 0.5665 0.3987 0.071 Uiso 1 1 calc GR . . . .
H48B H 0.6276 0.4971 0.4627 0.071 Uiso 1 1 calc GR . . . .
H48C H 0.5768 0.5688 0.3975 0.071 Uiso 1 1 calc GR . . . .
C49 C 0.51598(16) 0.34928(11) 0.31498(11) 0.0214(4) Uani 1 1 d . . . . .
C50 C 0.60245(16) 0.32570(11) 0.26694(11) 0.0229(4) Uani 1 1 d . . . . .
C51 C 0.65954(18) 0.25289(12) 0.29607(12) 0.0300(5) Uani 1 1 d . . . . .
H51 H 0.7197 0.2384 0.2638 0.036 Uiso 1 1 calc R . . . .
C52 C 0.63101(19) 0.20139(13) 0.37032(13) 0.0345(5) Uani 1 1 d . . . . .
H52 H 0.6711 0.1520 0.3892 0.041 Uiso 1 1 calc R . . . .
C53 C 0.54357(19) 0.22234(12) 0.41698(12) 0.0315(5) Uani 1 1 d . . . . .
H53 H 0.5220 0.1860 0.4679 0.038 Uiso 1 1 calc R . . . .
C54 C 0.48604(17) 0.29540(11) 0.39127(11) 0.0242(4) Uani 1 1 d . . . . .
C55 C 0.63496(17) 0.37499(12) 0.18322(11) 0.0266(4) Uani 1 1 d . . . . .
H55 H 0.5846 0.4237 0.1709 0.032 Uiso 1 1 calc R . . . .
C56 C 0.76556(19) 0.40719(14) 0.16012(13) 0.0366(5) Uani 1 1 d . . . . .
H56A H 0.7817 0.4403 0.1891 0.055 Uiso 1 1 calc GR . . . .
H56B H 0.7812 0.4412 0.1063 0.055 Uiso 1 1 calc GR . . . .
H56C H 0.8172 0.3606 0.1703 0.055 Uiso 1 1 calc GR . . . .
C57 C 0.6068(2) 0.32458(14) 0.13727(13) 0.0395(5) Uani 1 1 d . . . . .
H57A H 0.6556 0.2765 0.1478 0.059 Uiso 1 1 calc GR . . . .
H57B H 0.6244 0.3587 0.0835 0.059 Uiso 1 1 calc GR . . . .
H57C H 0.5224 0.3063 0.1512 0.059 Uiso 1 1 calc GR . . . .
C58 C 0.39223(18) 0.31518(13) 0.44645(12) 0.0290(4) Uani 1 1 d . . . . .
H58 H 0.3890 0.3764 0.4280 0.035 Uiso 1 1 calc R . . . .
C59 C 0.2700(2) 0.2808(2) 0.44727(16) 0.0586(8) Uani 1 1 d . . . . .
H59A H 0.2506 0.3030 0.3963 0.088 Uiso 1 1 calc GR . . . .
H59B H 0.2105 0.2966 0.4814 0.088 Uiso 1 1 calc GR . . . .
H59C H 0.2700 0.2207 0.4647 0.088 Uiso 1 1 calc GR . . . .
C60 C 0.4181(3) 0.28647(19) 0.52630(15) 0.0587(8) Uani 1 1 d . . . . .
H60A H 0.4972 0.3083 0.5257 0.088 Uiso 1 1 calc GR . . . .
H60B H 0.4155 0.2262 0.5477 0.088 Uiso 1 1 calc GR . . . .
H60C H 0.3582 0.3064 0.5570 0.088 Uiso 1 1 calc GR . . . .
C65 C 0.03206(19) 0.34552(15) 0.28346(14) 0.0398(6) Uani 1 1 d . . . . .
H65A H -0.0085 0.3904 0.2492 0.048 Uiso 1 1 calc R . . . .
H65B H 0.0033 0.3410 0.3359 0.048 Uiso 1 1 calc R . . . .
C66 C 0.0079(2) 0.26567(16) 0.27472(16) 0.0490(6) Uani 1 1 d . . . . .
H66A H -0.0043 0.2749 0.2229 0.059 Uiso 1 1 calc R . . . .
H66B H -0.0627 0.2347 0.3108 0.059 Uiso 1 1 calc R . . . .
C67 C 0.1206(2) 0.22116(16) 0.29206(17) 0.0501(7) Uani 1 1 d . . . . .
H67A H 0.1194 0.1951 0.3470 0.060 Uiso 1 1 calc R . . . .
H67B H 0.1325 0.1787 0.2695 0.060 Uiso 1 1 calc R . . . .
C68 C 0.2155(2) 0.29057(15) 0.25549(15) 0.0435(6) Uani 1 1 d . . . . .
H68A H 0.2861 0.2779 0.2808 0.052 Uiso 1 1 calc R . . . .
H68B H 0.2405 0.3001 0.2015 0.052 Uiso 1 1 calc R . . . .
Li1 Li 0.4123(3) 0.9760(2) 0.2357(2) 0.0321(8) Uani 1 1 d . . . . .
Li2 Li 0.2300(3) 0.4688(2) 0.2420(2) 0.0348(8) Uani 1 1 d D . . . .
O4A O 0.1293(8) 0.5157(7) 0.3062(6) 0.0355(10) Uani 0.4272 1 d D U P E 1
C61A C 0.1200(9) 0.4697(6) 0.3857(6) 0.0510(17) Uani 0.4272 1 d D U P E 1
H61A H 0.1785 0.4264 0.3953 0.061 Uiso 0.4272 1 calc R . P E 1
H61B H 0.0392 0.4432 0.4072 0.061 Uiso 0.4272 1 calc R . P E 1
C62A C 0.145(2) 0.5313(11) 0.4202(6) 0.078(3) Uani 0.4272 1 d D U P E 1
H62A H 0.0712 0.5548 0.4356 0.094 Uiso 0.4272 1 calc R . P E 1
H62B H 0.1845 0.5052 0.4647 0.094 Uiso 0.4272 1 calc R . P E 1
C63A C 0.2272(11) 0.5966(7) 0.3583(6) 0.0670(19) Uani 0.4272 1 d D U P E 1
H63A H 0.2190 0.6506 0.3635 0.080 Uiso 0.4272 1 calc R . P E 1
H63B H 0.3113 0.5819 0.3581 0.080 Uiso 0.4272 1 calc R . P E 1
C64A C 0.1853(9) 0.5974(6) 0.2893(5) 0.0500(14) Uani 0.4272 1 d D U P E 1
H64A H 0.1271 0.6402 0.2743 0.060 Uiso 0.4272 1 calc R . P E 1
H64B H 0.2532 0.6097 0.2473 0.060 Uiso 0.4272 1 calc R . P E 1
O6A O 0.2009(16) 0.5411(8) 0.1432(7) 0.0430(16) Uani 0.336 1 d D U P E 1
C69A C 0.0939(15) 0.5867(12) 0.1354(10) 0.0579(18) Uani 0.336 1 d D U P E 1
H69A H 0.1118 0.6456 0.1245 0.070 Uiso 0.336 1 calc R . P E 1
H69B H 0.0339 0.5642 0.1818 0.070 Uiso 0.336 1 calc R . P E 1
C70A C 0.0488(9) 0.5751(7) 0.0679(6) 0.0642(16) Uani 0.336 1 d D U P E 1
H70A H -0.0390 0.5686 0.0763 0.077 Uiso 0.336 1 calc R . P E 1
H70B H 0.0765 0.6218 0.0200 0.077 Uiso 0.336 1 calc R . P E 1
C71A C 0.1070(8) 0.4949(7) 0.0681(5) 0.0583(12) Uani 0.336 1 d D U P E 1
H71A H 0.0601 0.4458 0.1058 0.070 Uiso 0.336 1 calc R . P E 1
H71B H 0.1162 0.4911 0.0179 0.070 Uiso 0.336 1 calc R . P E 1
C72A C 0.2215(17) 0.5041(13) 0.0885(13) 0.0473(15) Uani 0.336 1 d D U P E 1
H72A H 0.2556 0.4499 0.1097 0.057 Uiso 0.336 1 calc R . P E 1
H72B H 0.2777 0.5394 0.0438 0.057 Uiso 0.336 1 calc R . P E 1
C35A C 0.6140(4) 1.0878(3) 0.0176(2) 0.0457(9) Uani 0.6573 1 d D . P F 1
H35A H 0.6677 1.0618 -0.0118 0.055 Uiso 0.6573 1 calc R . P F 1
H35B H 0.5731 1.1320 -0.0171 0.055 Uiso 0.6573 1 calc R . P F 1
O4B O 0.1552(6) 0.5274(5) 0.3072(4) 0.0355(10) Uani 0.5728 1 d D U P E 2
C61B C 0.0875(5) 0.4901(4) 0.3825(4) 0.0510(17) Uani 0.5728 1 d D U P E 2
H61C H 0.0789 0.4297 0.3973 0.061 Uiso 0.5728 1 calc R . P E 2
H61D H 0.0071 0.5119 0.3847 0.061 Uiso 0.5728 1 calc R . P E 2
C62B C 0.1546(15) 0.5111(8) 0.4341(4) 0.078(3) Uani 0.5728 1 d D U P E 2
H62C H 0.1002 0.5312 0.4681 0.094 Uiso 0.5728 1 calc R . P E 2
H62D H 0.1921 0.4619 0.4651 0.094 Uiso 0.5728 1 calc R . P E 2
C63B C 0.2460(8) 0.5754(5) 0.3864(4) 0.0670(19) Uani 0.5728 1 d D U P E 2
H63C H 0.3263 0.5536 0.3881 0.080 Uiso 0.5728 1 calc R . P E 2
H63D H 0.2430 0.6224 0.4034 0.080 Uiso 0.5728 1 calc R . P E 2
C64B C 0.2171(6) 0.6014(4) 0.3084(4) 0.0500(14) Uani 0.5728 1 d D U P E 2
H64C H 0.1647 0.6483 0.2982 0.060 Uiso 0.5728 1 calc R . P E 2
H64D H 0.2906 0.6176 0.2703 0.060 Uiso 0.5728 1 calc R . P E 2
O6B O 0.1787(19) 0.5441(11) 0.1514(9) 0.0430(16) Uani 0.19 1 d D U P E 2
C69B C 0.1124(16) 0.6168(11) 0.1407(9) 0.0579(18) Uani 0.19 1 d D U P E 2
H69C H 0.1615 0.6620 0.1427 0.070 Uiso 0.19 1 calc R . P E 2
H69D H 0.0399 0.6055 0.1794 0.070 Uiso 0.19 1 calc R . P E 2
C70B C 0.079(2) 0.6388(14) 0.0588(14) 0.0642(16) Uani 0.19 1 d D U P E 2
H70C H -0.0006 0.6609 0.0557 0.077 Uiso 0.19 1 calc R . P E 2
H70D H 0.1389 0.6786 0.0193 0.077 Uiso 0.19 1 calc R . P E 2
C71B C 0.0832(15) 0.5527(13) 0.0534(9) 0.0583(12) Uani 0.19 1 d D U P E 2
H71C H 0.0085 0.5193 0.0799 0.070 Uiso 0.19 1 calc R . P E 2
H71D H 0.0974 0.5569 0.0003 0.070 Uiso 0.19 1 calc R . P E 2
C72B C 0.1820(14) 0.5189(10) 0.0902(10) 0.0473(15) Uani 0.19 1 d D U P E 2
H72C H 0.1761 0.4581 0.1081 0.057 Uiso 0.19 1 calc R . P E 2
H72D H 0.2577 0.5390 0.0547 0.057 Uiso 0.19 1 calc R . P E 2
C35B C 0.6506(7) 1.0496(5) 0.0419(5) 0.0457(9) Uani 0.3427 1 d D . P F 2
H35C H 0.6597 1.0665 -0.0135 0.055 Uiso 0.3427 1 calc R . P F 2
H35D H 0.7026 1.0037 0.0614 0.055 Uiso 0.3427 1 calc R . P F 2
O6C O 0.1800(12) 0.5227(6) 0.1425(6) 0.0430(16) Uani 0.4764 1 d D U P E 3
C69C C 0.0801(12) 0.5734(8) 0.1235(7) 0.0579(18) Uani 0.4764 1 d . U P E 3
H69E H 0.0483 0.5890 0.1669 0.070 Uiso 0.4764 1 calc R . P E 3
H69F H 0.0169 0.5396 0.1170 0.070 Uiso 0.4764 1 calc R . P E 3
C70C C 0.1036(8) 0.6494(6) 0.0554(6) 0.0642(16) Uani 0.4764 1 d . U P E 3
H70E H 0.1217 0.6351 0.0107 0.096 Uiso 0.4764 1 calc GR . P E 3
H70F H 0.1714 0.6813 0.0584 0.096 Uiso 0.4764 1 calc GR . P E 3
H70G H 0.0332 0.6823 0.0521 0.096 Uiso 0.4764 1 calc GR . P E 3
C71C C 0.2273(12) 0.4898(9) 0.0841(9) 0.0473(15) Uani 0.4764 1 d . U P E 3
H71E H 0.2957 0.4562 0.0997 0.057 Uiso 0.4764 1 calc R . P E 3
H71F H 0.2568 0.5362 0.0364 0.057 Uiso 0.4764 1 calc R . P E 3
C72C C 0.1338(5) 0.4368(4) 0.0703(3) 0.0583(12) Uani 0.4764 1 d . U P E 3
H72E H 0.1718 0.4113 0.0357 0.088 Uiso 0.4764 1 calc GR . P E 3
H72F H 0.0713 0.4715 0.0481 0.088 Uiso 0.4764 1 calc GR . P E 3
H72G H 0.0987 0.3938 0.1182 0.088 Uiso 0.4764 1 calc GR . P E 3


_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
As1 C1 1.9752(18) . ?
As1 C13 1.9712(19) . ?
As1 Li1 2.568(3) . ?
As2 C37 1.9779(18) . ?
As2 C49 1.9795(18) . ?
As2 Li2 2.584(4) . ?
O1 C25 1.453(3) . ?
O1 C28 1.432(3) . ?
O1 Li1 1.921(4) . ?
O2 C29 1.423(3) . ?
O2 C32 1.455(3) . ?
O2 Li1 1.974(4) . ?
O3 C33 1.427(3) . ?
O3 C36 1.434(3) . ?
O3 Li1 1.940(4) . ?
O5 C65 1.447(2) . ?
O5 C68 1.444(3) . ?
O5 Li2 1.919(4) . ?
C1 C2 1.419(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.519(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 C10 1.523(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.533(3) . ?
C7 C9 1.524(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.518(3) . ?
C10 C12 1.512(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.412(3) . ?
C13 C18 1.422(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.519(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 C22 1.518(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.526(3) . ?
C19 C21 1.530(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.531(3) . ?
C22 C24 1.527(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.487(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.518(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.513(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.459(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.476(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.491(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.463(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C35A 1.502(5) . ?
C34 C35B 1.493(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C35A 1.502(4) . ?
C36 C35B 1.467(8) . ?
C37 C38 1.409(3) . ?
C37 C42 1.422(3) . ?
C38 C39 1.398(3) . ?
C38 C43 1.523(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(3) . ?
C42 C46 1.514(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.526(3) . ?
C43 C45 1.522(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.522(3) . ?
C46 C48 1.529(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.411(3) . ?
C49 C54 1.418(3) . ?
C50 C51 1.393(3) . ?
C50 C55 1.516(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(3) . ?
C54 C58 1.519(3) . ?
C55 H55 1.0000 . ?
C55 C56 1.534(3) . ?
C55 C57 1.534(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.520(3) . ?
C58 C60 1.518(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.503(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.516(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.516(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
Li2 O4A 1.953(10) . ?
Li2 O6A 1.947(11) . ?
Li2 O4B 1.992(7) . ?
Li2 O6B 1.942(12) . ?
Li2 O6C 1.983(9) . ?
O4A C61A 1.438(11) . ?
O4A C64A 1.473(9) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.516(13) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.506(11) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.487(9) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
O6A C69A 1.449(16) . ?
O6A C72A 1.421(14) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C69A C70A 1.559(15) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C70A C71A 1.546(14) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C71A C72A 1.451(19) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
O4B C61B 1.449(7) . ?
O4B C64B 1.492(6) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.497(9) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.468(9) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.501(7) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
O6B C69B 1.440(16) . ?
O6B C72B 1.405(15) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C69B C70B 1.60(2) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C70B C71B 1.55(2) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C71B C72B 1.437(18) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
O6C C69C 1.449(13) . ?
O6C C71C 1.478(13) . ?
C69C H69E 0.9900 . ?
C69C H69F 0.9900 . ?
C69C C70C 1.477(18) . ?
C70C H70E 0.9800 . ?
C70C H70F 0.9800 . ?
C70C H70G 0.9800 . ?
C71C H71E 0.9900 . ?
C71C H71F 0.9900 . ?
C71C C72C 1.539(16) . ?
C72C H72E 0.9800 . ?
C72C H72F 0.9800 . ?
C72C H72G 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
C1 As1 Li1 123.65(9) . . ?
C13 As1 C1 99.84(8) . . ?
C13 As1 Li1 131.74(10) . . ?
C37 As2 C49 99.68(7) . . ?
C37 As2 Li2 129.18(10) . . ?
C49 As2 Li2 123.16(9) . . ?
C25 O1 Li1 120.03(16) . . ?
C28 O1 C25 109.48(17) . . ?
C28 O1 Li1 129.70(17) . . ?
C29 O2 C32 106.28(19) . . ?
C29 O2 Li1 124.0(2) . . ?
C32 O2 Li1 115.55(17) . . ?
C33 O3 C36 109.08(17) . . ?
C33 O3 Li1 127.14(18) . . ?
C36 O3 Li1 120.60(17) . . ?
C65 O5 Li2 121.06(17) . . ?
C68 O5 C65 109.58(16) . . ?
C68 O5 Li2 128.76(16) . . ?
C2 C1 As1 122.05(15) . . ?
C6 C1 As1 119.69(14) . . ?
C6 C1 C2 118.26(17) . . ?
C1 C2 C7 122.85(17) . . ?
C3 C2 C1 119.55(19) . . ?
C3 C2 C7 117.60(18) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.18(19) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C10 121.59(17) . . ?
C5 C6 C1 119.74(18) . . ?
C5 C6 C10 118.67(19) . . ?
C2 C7 H7 107.5 . . ?
C2 C7 C8 111.27(19) . . ?
C2 C7 C9 112.47(18) . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C9 C7 C8 110.24(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.1 . . ?
C11 C10 C6 113.70(19) . . ?
C11 C10 H10 107.1 . . ?
C12 C10 C6 111.36(18) . . ?
C12 C10 H10 107.1 . . ?
C12 C10 C11 110.2(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 As1 121.31(14) . . ?
C14 C13 C18 118.34(18) . . ?
C18 C13 As1 120.23(15) . . ?
C13 C14 C19 122.46(18) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 C19 117.7(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C22 122.76(18) . . ?
C17 C18 C13 119.5(2) . . ?
C17 C18 C22 117.74(19) . . ?
C14 C19 H19 107.4 . . ?
C14 C19 C20 113.4(2) . . ?
C14 C19 C21 110.07(19) . . ?
C20 C19 H19 107.4 . . ?
C20 C19 C21 110.73(19) . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.1 . . ?
C18 C22 C23 111.56(18) . . ?
C18 C22 C24 111.9(2) . . ?
C23 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
C24 C22 C23 111.6(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
O1 C25 C26 106.7(2) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
C25 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C25 C26 C27 102.8(2) . . ?
H26A C26 H26B 109.1 . . ?
C27 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C26 C27 H27A 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C28 C27 C26 102.2(2) . . ?
C28 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
O1 C28 C27 104.28(19) . . ?
O1 C28 H28A 110.9 . . ?
O1 C28 H28B 110.9 . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
O2 C29 H29A 109.8 . . ?
O2 C29 H29B 109.8 . . ?
O2 C29 C30 109.4(2) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
C29 C30 C31 106.5(3) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C30 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
C30 C31 C32 105.0(2) . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
O2 C32 C31 106.0(2) . . ?
O2 C32 H32A 110.5 . . ?
O2 C32 H32B 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O3 C33 H33A 110.1 . . ?
O3 C33 H33B 110.1 . . ?
O3 C33 C34 108.1(2) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C33 C34 H34C 111.0 . . ?
C33 C34 H34D 111.0 . . ?
C33 C34 C35A 106.7(2) . . ?
C33 C34 C35B 103.7(4) . . ?
H34A C34 H34B 108.6 . . ?
H34C C34 H34D 109.0 . . ?
C35A C34 H34A 110.4 . . ?
C35A C34 H34B 110.4 . . ?
C35B C34 H34C 111.0 . . ?
C35B C34 H34D 111.0 . . ?
O3 C36 H36A 110.2 . . ?
O3 C36 H36B 110.2 . . ?
O3 C36 H36C 110.8 . . ?
O3 C36 H36D 110.8 . . ?
O3 C36 C35A 107.5(2) . . ?
O3 C36 C35B 105.0(4) . . ?
H36A C36 H36B 108.5 . . ?
H36C C36 H36D 108.8 . . ?
C35A C36 H36A 110.2 . . ?
C35A C36 H36B 110.2 . . ?
C35B C36 H36C 110.8 . . ?
C35B C36 H36D 110.8 . . ?
C38 C37 As2 122.03(14) . . ?
C38 C37 C42 118.12(17) . . ?
C42 C37 As2 119.75(14) . . ?
C37 C38 C43 122.70(17) . . ?
C39 C38 C37 120.05(19) . . ?
C39 C38 C43 117.25(19) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(2) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.43(19) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.6(2) . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C46 122.87(17) . . ?
C41 C42 C37 119.51(19) . . ?
C41 C42 C46 117.59(18) . . ?
C38 C43 H43 107.6 . . ?
C38 C43 C44 111.13(19) . . ?
C44 C43 H43 107.6 . . ?
C45 C43 C38 112.19(19) . . ?
C45 C43 H43 107.6 . . ?
C45 C43 C44 110.64(19) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 107.1 . . ?
C42 C46 C47 112.57(19) . . ?
C42 C46 C48 111.14(18) . . ?
C47 C46 H46 107.1 . . ?
C47 C46 C48 111.5(2) . . ?
C48 C46 H46 107.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 As2 122.10(14) . . ?
C50 C49 C54 118.29(17) . . ?
C54 C49 As2 119.60(14) . . ?
C49 C50 C55 123.02(17) . . ?
C51 C50 C49 119.64(18) . . ?
C51 C50 C55 117.32(18) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.7(2) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.05(19) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.56(19) . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C58 121.75(17) . . ?
C53 C54 C49 119.67(18) . . ?
C53 C54 C58 118.58(18) . . ?
C50 C55 H55 107.6 . . ?
C50 C55 C56 112.41(16) . . ?
C50 C55 C57 110.99(17) . . ?
C56 C55 H55 107.6 . . ?
C57 C55 H55 107.6 . . ?
C57 C55 C56 110.43(18) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58 107.2 . . ?
C54 C58 C59 110.95(17) . . ?
C59 C58 H58 107.2 . . ?
C60 C58 C54 114.49(19) . . ?
C60 C58 H58 107.2 . . ?
C60 C58 C59 109.5(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O5 C65 H65A 110.5 . . ?
O5 C65 H65B 110.5 . . ?
O5 C65 C66 106.06(18) . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
C65 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
C65 C66 C67 102.41(18) . . ?
H66A C66 H66B 109.2 . . ?
C67 C66 H66A 111.3 . . ?
C67 C66 H66B 111.3 . . ?
C66 C67 H67A 111.4 . . ?
C66 C67 H67B 111.4 . . ?
H67A C67 H67B 109.2 . . ?
C68 C67 C66 102.0(2) . . ?
C68 C67 H67A 111.4 . . ?
C68 C67 H67B 111.4 . . ?
O5 C68 C67 104.79(18) . . ?
O5 C68 H68A 110.8 . . ?
O5 C68 H68B 110.8 . . ?
C67 C68 H68A 110.8 . . ?
C67 C68 H68B 110.8 . . ?
H68A C68 H68B 108.9 . . ?
O1 Li1 As1 110.50(15) . . ?
O1 Li1 O2 112.74(19) . . ?
O1 Li1 O3 102.16(17) . . ?
O2 Li1 As1 104.40(15) . . ?
O3 Li1 As1 125.58(18) . . ?
O3 Li1 O2 101.26(16) . . ?
O5 Li2 As2 109.52(16) . . ?
O5 Li2 O4A 106.0(3) . . ?
O5 Li2 O6A 108.8(5) . . ?
O5 Li2 O4B 115.1(3) . . ?
O5 Li2 O6B 108.2(6) . . ?
O5 Li2 O6C 96.9(4) . . ?
O4A Li2 As2 107.9(3) . . ?
O6A Li2 As2 122.7(6) . . ?
O6A Li2 O4A 100.5(6) . . ?
O4B Li2 As2 98.7(2) . . ?
O6B Li2 As2 129.4(7) . . ?
O6B Li2 O4B 94.6(6) . . ?
O6C Li2 As2 130.7(4) . . ?
C61A O4A Li2 114.7(9) . . ?
C61A O4A C64A 108.1(6) . . ?
C64A O4A Li2 105.5(6) . . ?
O4A C61A H61A 110.5 . . ?
O4A C61A H61B 110.5 . . ?
O4A C61A C62A 106.0(7) . . ?
H61A C61A H61B 108.7 . . ?
C62A C61A H61A 110.5 . . ?
C62A C61A H61B 110.5 . . ?
C61A C62A H62A 110.9 . . ?
C61A C62A H62B 110.9 . . ?
H62A C62A H62B 108.9 . . ?
C63A C62A C61A 104.4(8) . . ?
C63A C62A H62A 110.9 . . ?
C63A C62A H62B 110.9 . . ?
C62A C63A H63A 111.2 . . ?
C62A C63A H63B 111.2 . . ?
H63A C63A H63B 109.2 . . ?
C64A C63A C62A 102.6(7) . . ?
C64A C63A H63A 111.2 . . ?
C64A C63A H63B 111.2 . . ?
Li2 C64A H64A 128.3 . . ?
Li2 C64A H64B 67.0 . . ?
O4A C64A Li2 43.3(5) . . ?
O4A C64A C63A 108.0(6) . . ?
O4A C64A H64A 110.1 . . ?
O4A C64A H64B 110.1 . . ?
C63A C64A Li2 119.8(8) . . ?
C63A C64A H64A 110.1 . . ?
C63A C64A H64B 110.1 . . ?
H64A C64A H64B 108.4 . . ?
C69A O6A Li2 120.6(12) . . ?
C72A O6A Li2 113.0(12) . . ?
C72A O6A C69A 110.1(10) . . ?
O6A C69A H69A 110.9 . . ?
O6A C69A H69B 110.9 . . ?
O6A C69A C70A 104.3(9) . . ?
H69A C69A H69B 108.9 . . ?
C70A C69A H69A 110.9 . . ?
C70A C69A H69B 110.9 . . ?
C69A C70A H70A 111.5 . . ?
C69A C70A H70B 111.5 . . ?
H70A C70A H70B 109.3 . . ?
C71A C70A C69A 101.5(9) . . ?
C71A C70A H70A 111.5 . . ?
C71A C70A H70B 111.5 . . ?
C70A C71A H71A 111.4 . . ?
C70A C71A H71B 111.4 . . ?
H71A C71A H71B 109.2 . . ?
C72A C71A C70A 101.9(9) . . ?
C72A C71A H71A 111.4 . . ?
C72A C71A H71B 111.4 . . ?
O6A C72A C71A 106.6(12) . . ?
O6A C72A H72A 110.4 . . ?
O6A C72A H72B 110.4 . . ?
C71A C72A H72A 110.4 . . ?
C71A C72A H72B 110.4 . . ?
H72A C72A H72B 108.6 . . ?
C34 C35A C36 102.9(3) . . ?
C34 C35A H35A 111.2 . . ?
C34 C35A H35B 111.2 . . ?
C36 C35A H35A 111.2 . . ?
C36 C35A H35B 111.2 . . ?
H35A C35A H35B 109.1 . . ?
C61B O4B Li2 126.6(6) . . ?
C61B O4B C64B 103.9(4) . . ?
C64B O4B Li2 120.4(5) . . ?
O4B C61B H61C 110.3 . . ?
O4B C61B H61D 110.3 . . ?
O4B C61B C62B 106.9(5) . . ?
H61C C61B H61D 108.6 . . ?
C62B C61B H61C 110.3 . . ?
C62B C61B H61D 110.3 . . ?
C61B C62B H62C 110.3 . . ?
C61B C62B H62D 110.3 . . ?
H62C C62B H62D 108.6 . . ?
C63B C62B C61B 107.1(5) . . ?
C63B C62B H62C 110.3 . . ?
C63B C62B H62D 110.3 . . ?
C62B C63B H63C 110.7 . . ?
C62B C63B H63D 110.7 . . ?
C62B C63B C64B 105.3(5) . . ?
H63C C63B H63D 108.8 . . ?
C64B C63B H63C 110.7 . . ?
C64B C63B H63D 110.7 . . ?
O4B C64B C63B 104.7(5) . . ?
O4B C64B H64C 110.8 . . ?
O4B C64B H64D 110.8 . . ?
C63B C64B H64C 110.8 . . ?
C63B C64B H64D 110.8 . . ?
H64C C64B H64D 108.9 . . ?
C69B O6B Li2 129.4(11) . . ?
C72B O6B Li2 118.3(11) . . ?
C72B O6B C69B 110.9(10) . . ?
O6B C69B H69C 111.1 . . ?
O6B C69B H69D 111.1 . . ?
O6B C69B C70B 103.3(11) . . ?
H69C C69B H69D 109.1 . . ?
C70B C69B H69C 111.1 . . ?
C70B C69B H69D 111.1 . . ?
C69B C70B H70C 111.7 . . ?
C69B C70B H70D 111.7 . . ?
H70C C70B H70D 109.5 . . ?
C71B C70B C69B 100.2(13) . . ?
C71B C70B H70C 111.7 . . ?
C71B C70B H70D 111.7 . . ?
C70B C71B H71C 111.4 . . ?
C70B C71B H71D 111.4 . . ?
H71C C71B H71D 109.2 . . ?
C72B C71B C70B 101.9(12) . . ?
C72B C71B H71C 111.4 . . ?
C72B C71B H71D 111.4 . . ?
O6B C72B C71B 107.8(12) . . ?
O6B C72B H72C 110.2 . . ?
O6B C72B H72D 110.2 . . ?
C71B C72B H72C 110.2 . . ?
C71B C72B H72D 110.2 . . ?
H72C C72B H72D 108.5 . . ?
C34 C35B H35C 110.7 . . ?
C34 C35B H35D 110.7 . . ?
C36 C35B C34 105.0(5) . . ?
C36 C35B H35C 110.7 . . ?
C36 C35B H35D 110.7 . . ?
H35C C35B H35D 108.8 . . ?
C69C O6C Li2 129.0(9) . . ?
C69C O6C C71C 112.4(8) . . ?
C71C O6C Li2 116.2(9) . . ?
O6C C69C H69E 108.1 . . ?
O6C C69C H69F 108.1 . . ?
O6C C69C C70C 116.8(11) . . ?
H69E C69C H69F 107.3 . . ?
C70C C69C H69E 108.1 . . ?
C70C C69C H69F 108.1 . . ?
C69C C70C H70E 109.5 . . ?
C69C C70C H70F 109.5 . . ?
C69C C70C H70G 109.5 . . ?
H70E C70C H70F 109.5 . . ?
H70E C70C H70G 109.5 . . ?
H70F C70C H70G 109.5 . . ?
O6C C71C H71E 109.0 . . ?
O6C C71C H71F 109.0 . . ?
O6C C71C C72C 112.7(10) . . ?
H71E C71C H71F 107.8 . . ?
C72C C71C H71E 109.0 . . ?
C72C C71C H71F 109.0 . . ?
C71C C72C H72E 109.5 . . ?
C71C C72C H72F 109.5 . . ?
C71C C72C H72G 109.5 . . ?
H72E C72C H72F 109.5 . . ?
H72E C72C H72G 109.5 . . ?
H72F C72C H72G 109.5 . . ?

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
As1 C1 C2 C3 -175.86(15) . . . . ?
As1 C1 C2 C7 4.6(3) . . . . ?
As1 C1 C6 C5 177.27(15) . . . . ?
As1 C1 C6 C10 -2.4(2) . . . . ?
As1 C13 C14 C15 -177.53(15) . . . . ?
As1 C13 C14 C19 1.1(3) . . . . ?
As1 C13 C18 C17 178.75(15) . . . . ?
As1 C13 C18 C22 0.6(3) . . . . ?
As2 C37 C38 C39 177.45(15) . . . . ?
As2 C37 C38 C43 -3.1(3) . . . . ?
As2 C37 C42 C41 -178.83(15) . . . . ?
As2 C37 C42 C46 -0.8(3) . . . . ?
As2 C49 C50 C51 175.77(14) . . . . ?
As2 C49 C50 C55 -6.0(2) . . . . ?
As2 C49 C54 C53 -177.49(14) . . . . ?
As2 C49 C54 C58 2.4(2) . . . . ?
O1 C25 C26 C27 -24.9(3) . . . . ?
O2 C29 C30 C31 -1.7(4) . . . . ?
O3 C33 C34 C35A 15.1(4) . . . . ?
O3 C33 C34 C35B -17.6(5) . . . . ?
O3 C36 C35A C34 22.7(4) . . . . ?
O3 C36 C35B C34 -29.4(6) . . . . ?
O5 C65 C66 C67 29.3(3) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C1 C2 C7 C8 121.8(2) . . . . ?
C1 C2 C7 C9 -114.0(2) . . . . ?
C1 C6 C10 C11 140.5(2) . . . . ?
C1 C6 C10 C12 -94.3(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C6 C10 178.41(17) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C2 C7 C8 -57.8(2) . . . . ?
C3 C2 C7 C9 66.5(2) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C10 178.9(2) . . . . ?
C5 C6 C10 C11 -39.2(3) . . . . ?
C5 C6 C10 C12 86.0(3) . . . . ?
C6 C1 C2 C3 3.3(3) . . . . ?
C6 C1 C2 C7 -176.29(18) . . . . ?
C7 C2 C3 C4 177.5(2) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C13 C14 C19 C20 131.6(2) . . . . ?
C13 C14 C19 C21 -103.7(2) . . . . ?
C13 C18 C22 C23 115.3(2) . . . . ?
C13 C18 C22 C24 -118.9(2) . . . . ?
C14 C13 C18 C17 2.5(3) . . . . ?
C14 C13 C18 C22 -175.62(18) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C14 C19 C20 -49.8(3) . . . . ?
C15 C14 C19 C21 74.9(2) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C13 -2.1(3) . . . . ?
C16 C17 C18 C22 176.18(19) . . . . ?
C17 C18 C22 C23 -62.9(3) . . . . ?
C17 C18 C22 C24 62.9(3) . . . . ?
C18 C13 C14 C15 -1.4(3) . . . . ?
C18 C13 C14 C19 177.24(18) . . . . ?
C19 C14 C15 C16 -179.0(2) . . . . ?
C25 O1 C28 C27 20.9(3) . . . . ?
C25 C26 C27 C28 36.7(3) . . . . ?
C26 C27 C28 O1 -35.6(3) . . . . ?
C28 O1 C25 C26 2.7(3) . . . . ?
C29 O2 C32 C31 -25.9(3) . . . . ?
C29 C30 C31 C32 -14.1(4) . . . . ?
C30 C31 C32 O2 24.6(3) . . . . ?
C32 O2 C29 C30 17.3(3) . . . . ?
C33 O3 C36 C35A -14.4(3) . . . . ?
C33 O3 C36 C35B 18.8(5) . . . . ?
C33 C34 C35A C36 -22.8(4) . . . . ?
C33 C34 C35B C36 28.8(6) . . . . ?
C36 O3 C33 C34 -0.5(3) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C37 C38 C43 C44 110.6(2) . . . . ?
C37 C38 C43 C45 -124.9(2) . . . . ?
C37 C42 C46 C47 119.1(2) . . . . ?
C37 C42 C46 C48 -115.0(2) . . . . ?
C38 C37 C42 C41 -2.4(3) . . . . ?
C38 C37 C42 C46 175.65(18) . . . . ?
C38 C39 C40 C41 -1.1(3) . . . . ?
C39 C38 C43 C44 -69.9(3) . . . . ?
C39 C38 C43 C45 54.5(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C40 C41 C42 C37 2.1(3) . . . . ?
C40 C41 C42 C46 -176.1(2) . . . . ?
C41 C42 C46 C47 -62.8(3) . . . . ?
C41 C42 C46 C48 63.2(3) . . . . ?
C42 C37 C38 C39 1.1(3) . . . . ?
C42 C37 C38 C43 -179.43(19) . . . . ?
C43 C38 C39 C40 -178.8(2) . . . . ?
C49 C50 C51 C52 2.3(3) . . . . ?
C49 C50 C55 C56 117.9(2) . . . . ?
C49 C50 C55 C57 -117.9(2) . . . . ?
C49 C54 C58 C59 90.4(2) . . . . ?
C49 C54 C58 C60 -145.0(2) . . . . ?
C50 C49 C54 C53 1.3(3) . . . . ?
C50 C49 C54 C58 -178.79(16) . . . . ?
C50 C51 C52 C53 0.1(3) . . . . ?
C51 C50 C55 C56 -63.9(2) . . . . ?
C51 C50 C55 C57 60.3(2) . . . . ?
C51 C52 C53 C54 -1.9(3) . . . . ?
C52 C53 C54 C49 1.2(3) . . . . ?
C52 C53 C54 C58 -178.76(19) . . . . ?
C53 C54 C58 C59 -89.7(2) . . . . ?
C53 C54 C58 C60 34.9(3) . . . . ?
C54 C49 C50 C51 -3.0(3) . . . . ?
C54 C49 C50 C55 175.25(16) . . . . ?
C55 C50 C51 C52 -176.00(19) . . . . ?
C65 O5 C68 C67 -16.4(3) . . . . ?
C65 C66 C67 C68 -38.3(3) . . . . ?
C66 C67 C68 O5 33.9(3) . . . . ?
C68 O5 C65 C66 -8.3(3) . . . . ?
Li1 O1 C25 C26 -168.1(2) . . . . ?
Li1 O1 C28 C27 -169.5(2) . . . . ?
Li1 O2 C29 C30 -120.2(3) . . . . ?
Li1 O2 C32 C31 115.7(2) . . . . ?
Li1 O3 C33 C34 159.2(2) . . . . ?
Li1 O3 C36 C35A -175.6(3) . . . . ?
Li1 O3 C36 C35B -142.4(4) . . . . ?
Li2 O5 C65 C66 163.6(2) . . . . ?
Li2 O5 C68 C67 172.6(2) . . . . ?
Li2 O4A C61A C62A 130.1(12) . . . . ?
Li2 O4A C64A C63A -114.8(9) . . . . ?
Li2 O6A C69A C70A -135.1(11) . . . . ?
Li2 O6A C72A C71A 113.8(14) . . . . ?
Li2 O4B C61B C62B 117.0(9) . . . . ?
Li2 O4B C64B C63B -113.7(7) . . . . ?
Li2 O6B C69B C70B -169.4(18) . . . . ?
Li2 O6B C72B C71B 145.4(15) . . . . ?
Li2 O6C C69C C70C 135.3(10) . . . . ?
Li2 O6C C71C C72C 104.8(10) . . . . ?
O4A C61A C62A C63A -28.8(18) . . . . ?
C61A O4A C64A Li2 123.2(11) . . . . ?
C61A O4A C64A C63A 8.4(12) . . . . ?
C61A C62A C63A C64A 32.9(18) . . . . ?
C62A C63A C64A Li2 -71.8(13) . . . . ?
C62A C63A C64A O4A -25.8(15) . . . . ?
C64A O4A C61A C62A 12.7(15) . . . . ?
O6A C69A C70A C71A 23.2(16) . . . . ?
C69A O6A C72A C71A -24(2) . . . . ?
C69A C70A C71A C72A -37.0(14) . . . . ?
C70A C71A C72A O6A 38.3(17) . . . . ?
C72A O6A C69A C70A -1(2) . . . . ?
O4B C61B C62B C63B 12.5(14) . . . . ?
C61B O4B C64B C63B 35.3(8) . . . . ?
C61B C62B C63B C64B 9.6(14) . . . . ?
C62B C63B C64B O4B -27.6(10) . . . . ?
C64B O4B C61B C62B -29.5(10) . . . . ?
O6B C69B C70B C71B 25(2) . . . . ?
C69B O6B C72B C71B -22(2) . . . . ?
C69B C70B C71B C72B -38(2) . . . . ?
C70B C71B C72B O6B 38(2) . . . . ?
C72B O6B C69B C70B -4(2) . . . . ?
C69C O6C C71C C72C -59.3(14) . . . . ?
C71C O6C C69C C70C -63.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
