# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compound2a
_database_code_depnum_ccdc_archive 'CCDC 1966689'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

# was sharma49


_vrf_PLAT230_compound2a          
;
PROBLEM: Hirshfeld Test Diff for As1 --C35 . 7.8 s.u.:
RESPONSE: Two atoms with strongly different atomic weights and
different bondings.
;



_audit_creation_date             2019-08-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
georg.stammler@uni-bielefeld.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 As N3'
_chemical_formula_sum            'C54 H72 As N3'
_chemical_formula_weight         838.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H72AsN3
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.59029(7)
_cell_length_b                   15.93625(8)
_cell_length_c                   23.78509(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.2310(5)
_cell_angle_gamma                90
_cell_volume                     4764.70(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64139
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.3860
_cell_measurement_theta_min      3.6930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1259
1 -1 -1 0.1149
0 0 -1 0.0473
0 0 1 0.0614
-2 -9 8 0.0542
2 9 -8 0.0542
-3 7 -9 0.0944
2 9 7 0.0702
0 -9 -8 0.0592
2 -10 1 0.0676
-4 -9 5 0.0639
-4 8 8 0.1165
7 6 -1 0.1103

_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.108
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
-1.0000 0.0000 -0.0000 0.0851 0.0523 -0.0710
1.0000 -1.0000 -1.0000 -0.0134 -0.0376 0.1615
0.0000 0.0000 -1.0000 0.0022 0.0539 0.0360
-0.0000 -0.0000 1.0000 -0.0022 -0.0539 -0.0360
-1.7093 -8.5800 8.1640 0.7247 -0.6871 0.0517
1.7093 8.5800 -8.1640 -0.7247 0.6871 -0.0517
-3.3738 6.9300 -9.1557 -0.1751 0.9419 -0.2868
1.7716 8.7544 7.3134 -0.7755 -0.1436 -0.6147
-0.2718 -8.7042 -8.2863 0.6465 0.1195 0.7535
1.6724 -10.1030 0.8668 0.5586 -0.5305 0.6377
-3.6009 -8.7227 5.1250 0.9022 -0.4299 0.0348
-3.9971 7.6388 7.5859 -0.2075 0.0998 -0.9731
6.7161 5.8921 -0.7925 -0.9798 -0.0777 0.1842

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            132664
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.519
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    2.00    --  -38.50  57.00 -30.00   94
  2  ω    -59.00  33.00   1.00    2.00    --  -38.50  38.00  90.00   92
  3  ω    -72.00  39.00   1.00    2.00    --  -38.50  19.00-180.00  111
  4  ω    -87.00  -6.00   1.00    2.00    --  -38.50 125.00 120.00   81
  5  ω    -59.00  33.00   1.00    2.00    --  -38.50  38.00-120.00   92
  6  ω     13.00  42.00   1.00    2.00    --   42.89  76.00  76.43   29
  7  ω     12.00  42.00   1.00    2.00    --   42.89  78.00 -63.98   30
  8  ω     12.00  42.00   1.00    2.00    --   42.89  81.00-132.38   30
  9  ω     18.00 111.00   1.00    2.00    --   42.89  57.00-180.00   93
 10  ω     22.00 114.00   1.00    2.00    --   42.89  38.00  60.00   92
 11  ω     18.00 111.00   1.00    2.00    --   42.89  57.00 -60.00   93
 12  ω     11.00  42.00   1.00    2.00    --   42.89  82.00  27.72   31
 13  ω     12.00  42.00   1.00    2.00    --   42.89  79.00 125.64   30
 14  ω     27.00  97.00   1.00    2.00    --   42.89-125.00  60.00   70
 15  ω     11.00  42.00   1.00    2.00    --   42.89  82.00 145.98   31
 16  ω     18.00 111.00   1.00    2.00    --   42.89  57.00-120.00   93
 17  ω     13.00  42.00   1.00    2.00    --   42.89  76.00  -0.28   29
 18  ω     18.00 111.00   1.00    2.00    --   42.89  57.00  90.00   93
 19  ω     83.00 178.00   1.00    8.00    --  111.00  67.00  30.93   95
 20  ω     85.00 178.00   1.00    8.00    --  111.00  61.00  14.87   93
 21  ω     85.00 178.00   1.00    8.00    --  111.00  59.00 -37.27   93
 22  ω     83.00 178.00   1.00    8.00    --  111.00  68.00  64.49   95
 23  ω     82.00 178.00   1.00    8.00    --  111.00  71.00 163.92   96
 24  ω     84.00 178.00   1.00    8.00    --  111.00  63.00-157.89   94
 25  ω     85.00 178.00   1.00    8.00    --  111.00  61.00  48.05   93
 26  ω     83.00 178.00   1.00    8.00    --  111.00  67.00 135.45   95
 27  ω     82.00 178.00   1.00    8.00    --  111.00  74.00 146.71   96
 28  ω     84.00 178.00   1.00    8.00    --  111.00  64.00-108.68   94
 29  ω     41.00 113.00   1.00    8.00    --  111.00-125.00 120.00   72
 30  ω     82.00 178.00   1.00    8.00    --  111.00  74.00  11.96   96
 31  ω     83.00 178.00   1.00    8.00    --  111.00  69.00  90.77   95
 32  ω     86.00 178.00   1.00    8.00    --  111.00  57.00-134.44   92
 33  ω     83.00 178.00   1.00    8.00    --  111.00  67.00 127.06   95
 34  ω     84.00 178.00   1.00    8.00    --  111.00  63.00-132.10   94
 35  ω     82.00 178.00   1.00    8.00    --  111.00  72.00  66.12   96
 36  ω     85.00 178.00   1.00    8.00    --  111.00  60.00 127.00   93
 37  ω     82.00 178.00   1.00    8.00    --  111.00  73.00 -32.21   96
 38  ω     84.00 178.00   1.00    8.00    --  111.00  63.00 -54.44   94
 39  ω     84.00 178.00   1.00    8.00    --  111.00  63.00 -98.26   94
 40  ω     31.00 107.00   1.00    8.00    --  111.00 -94.00 -30.00   76
 41  ω     43.00 137.00   1.00    8.00    --  111.00 -61.00 150.00   94
 42  ω     85.00 178.00   1.00    8.00    --  111.00  61.00  60.00   93
 43  ω     85.00 178.00   1.00    8.00    --  111.00  61.00   0.00   93
 44  ω     41.00 113.00   1.00    8.00    --  111.00-125.00 -30.00   72
 45  ω     31.00 107.00   1.00    8.00    --  111.00 -94.00 150.00   76
 46  ω     82.00 178.00   1.00    8.00    --  111.00  72.00 -94.04   96
 47  ω     86.00 160.00   1.00    8.00    --  111.00  61.00 -90.00   74
 48  ω     63.00 137.00   1.00    8.00    --  111.00 -61.00 -60.00   74
 49  ω     85.00 111.00   1.00    8.00    --  111.00  61.00 -60.00   26
 50  ω     85.00 136.00   1.00    8.00    --  111.00  61.00 -30.00   51
 51  ω     85.00 111.00   1.00    8.00    --  111.00  61.00-120.00   26
 52  ω     82.00 178.00   1.00    8.00    --  111.00  72.00 104.15   96
 53  ω     80.00 107.00   1.00    8.00    --  111.00 -94.00   0.00   27
 54  ω     85.00 113.00   1.00    8.00    --  111.00-125.00 -90.00   28
 55  ω     86.00 111.00   1.00    8.00    --  111.00  61.00-180.00   25
 56  ω    124.00 174.00   1.00    8.00    --  111.00  61.00-180.00   50
 57  ω     85.00 111.00   1.00    8.00    --  111.00  61.00  90.00   26
 58  ω     85.00 127.00   1.00    8.00    --  111.00  61.00 150.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0851184000
_diffrn_orient_matrix_UB_12      -0.0695611000
_diffrn_orient_matrix_UB_13      -0.0021580000
_diffrn_orient_matrix_UB_21      -0.0523311000
_diffrn_orient_matrix_UB_22      0.0392182000
_diffrn_orient_matrix_UB_23      -0.0539035000
_diffrn_orient_matrix_UB_31      0.0709539000
_diffrn_orient_matrix_UB_32      -0.0544646000
_diffrn_orient_matrix_UB_33      -0.0360497000
_diffrn_oxdiff_digest_frames     
;
019223a95fb45029279e3dbc28c5f819a704322bf47
;
_diffrn_oxdiff_digest_hkl        
;
01a17ea13ec9f4be8e839dd472fb491e19d1bd
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9089
_reflns_number_total             9986
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         9986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+1.7124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0705
_refine_special_details          'Hydrogen atoms were refined isotropically.'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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 0.27602(2) 0.76037(2) 0.09381(2) 0.01417(5) Uani 1 1 d . . . . .
N1 N 0.45635(8) 0.88835(6) 0.21828(4) 0.01514(19) Uani 1 1 d . . . . .
N2 N 0.29096(8) 0.91250(6) 0.18721(4) 0.01565(19) Uani 1 1 d . . . . .
N3 N 0.23295(8) 0.68270(6) -0.00927(4) 0.01498(19) Uani 1 1 d . . . . .
C1 C 0.38388(9) 0.87119(7) 0.17231(5) 0.0139(2) Uani 1 1 d . . . . .
C2 C 0.40843(10) 0.93849(8) 0.25781(5) 0.0193(2) Uani 1 1 d . . . . .
C3 C 0.30819(10) 0.95236(8) 0.23936(5) 0.0198(2) Uani 1 1 d . . . . .
C4 C 0.39907(9) 0.82222(7) 0.12563(5) 0.0144(2) Uani 1 1 d . . . . .
C5 C 0.50744(9) 0.79275(7) 0.11473(5) 0.0155(2) Uani 1 1 d . . . . .
C6 C 0.58905(10) 0.84973(8) 0.10548(5) 0.0186(2) Uani 1 1 d . . . . .
C7 C 0.69227(10) 0.82217(9) 0.09753(6) 0.0247(3) Uani 1 1 d . . . . .
C8 C 0.71569(11) 0.73731(10) 0.09833(6) 0.0276(3) Uani 1 1 d . . . . .
C9 C 0.63505(11) 0.67965(9) 0.10571(5) 0.0250(3) Uani 1 1 d . . . . .
C10 C 0.53225(10) 0.70689(8) 0.11330(5) 0.0191(2) Uani 1 1 d . . . . .
C11 C 0.55934(9) 0.85259(7) 0.23161(5) 0.0144(2) Uani 1 1 d . . . . .
C12 C 0.64706(9) 0.90700(7) 0.23481(5) 0.0152(2) Uani 1 1 d . . . . .
C13 C 0.74712(10) 0.87309(8) 0.24963(5) 0.0175(2) Uani 1 1 d . . . . .
C14 C 0.75911(10) 0.78801(8) 0.25992(5) 0.0200(2) Uani 1 1 d . . . . .
C15 C 0.67088(10) 0.73564(8) 0.25718(5) 0.0195(2) Uani 1 1 d . . . . .
C16 C 0.56869(10) 0.76634(7) 0.24415(5) 0.0162(2) Uani 1 1 d . . . . .
C17 C 0.47145(10) 0.70956(8) 0.24502(5) 0.0198(2) Uani 1 1 d . . . . .
C18 C 0.49849(12) 0.61601(8) 0.24464(6) 0.0275(3) Uani 1 1 d . . . . .
C19 C 0.40687(13) 0.72814(10) 0.29634(6) 0.0315(3) Uani 1 1 d . . . . .
C20 C 0.63741(10) 1.00067(8) 0.22319(5) 0.0189(2) Uani 1 1 d . . . . .
C21 C 0.71359(11) 1.03044(8) 0.17918(6) 0.0239(3) Uani 1 1 d . . . . .
C22 C 0.65703(12) 1.05082(8) 0.27805(6) 0.0258(3) Uani 1 1 d . . . . .
C23 C 0.19169(9) 0.92895(7) 0.15628(5) 0.0167(2) Uani 1 1 d . . . . .
C24 C 0.18758(10) 0.99129(7) 0.11439(5) 0.0195(2) Uani 1 1 d . . . . .
C25 C 0.08698(11) 1.01735(8) 0.09365(6) 0.0239(3) Uani 1 1 d . . . . .
C26 C -0.00499(10) 0.98448(9) 0.11470(6) 0.0250(3) Uani 1 1 d . . . . .
C27 C 0.00126(10) 0.92146(8) 0.15467(6) 0.0224(3) Uani 1 1 d . . . . .
C28 C 0.10001(10) 0.89128(8) 0.17580(5) 0.0184(2) Uani 1 1 d . . . . .
C29 C 0.28913(11) 1.02903(8) 0.09336(6) 0.0236(3) Uani 1 1 d . . . . .
C30 C 0.27491(13) 1.06404(9) 0.03343(7) 0.0320(3) Uani 1 1 d . . . . .
C31 C 0.33434(13) 1.09804(10) 0.13286(7) 0.0338(3) Uani 1 1 d . . . . .
C32 C 0.10586(10) 0.81924(8) 0.21788(6) 0.0226(3) Uani 1 1 d . . . . .
C33 C 0.04369(12) 0.74248(9) 0.19505(6) 0.0280(3) Uani 1 1 d . . . . .
C34 C 0.06673(13) 0.84571(11) 0.27506(6) 0.0321(3) Uani 1 1 d . . . . .
C35 C 0.29754(9) 0.74099(7) 0.01796(5) 0.0146(2) Uani 1 1 d . . . . .
C36 C 0.37085(10) 0.77800(8) -0.02504(5) 0.0170(2) Uani 1 1 d . . . . .
C37 C 0.31066(10) 0.75388(8) -0.08126(5) 0.0193(2) Uani 1 1 d . . . . .
C38 C 0.24960(10) 0.67282(8) -0.07089(5) 0.0179(2) Uani 1 1 d . . . . .
C39 C 0.38075(12) 0.87327(8) -0.01982(6) 0.0238(3) Uani 1 1 d . . . . .
C40 C 0.31294(12) 0.59289(9) -0.08235(6) 0.0246(3) Uani 1 1 d . . . . .
C41 C 0.14534(11) 0.66781(8) -0.10687(5) 0.0214(2) Uani 1 1 d . . . . .
C42 C 0.15553(10) 0.63499(7) 0.01953(5) 0.0160(2) Uani 1 1 d . . . . .
C43 C 0.04985(10) 0.66413(7) 0.01883(5) 0.0176(2) Uani 1 1 d . . . . .
C44 C -0.02496(11) 0.61640(8) 0.04582(6) 0.0224(2) Uani 1 1 d . . . . .
C45 C 0.00356(12) 0.54310(8) 0.07376(6) 0.0251(3) Uani 1 1 d . . . . .
C46 C 0.10826(12) 0.51637(8) 0.07571(5) 0.0232(3) Uani 1 1 d . . . . .
C47 C 0.18647(10) 0.56159(7) 0.04938(5) 0.0182(2) Uani 1 1 d . . . . .
C48 C 0.01397(10) 0.74679(7) -0.00803(5) 0.0187(2) Uani 1 1 d . . . . .
C49 C -0.00792(11) 0.81175(8) 0.03735(6) 0.0222(3) Uani 1 1 d . . . . .
C50 C -0.08494(11) 0.73576(8) -0.04811(6) 0.0238(3) Uani 1 1 d . . . . .
C51 C 0.30065(11) 0.53120(8) 0.05622(5) 0.0224(3) Uani 1 1 d . . . . .
C52 C 0.31499(13) 0.44480(9) 0.02931(7) 0.0323(3) Uani 1 1 d . . . . .
C53 C 0.33681(13) 0.52668(9) 0.11894(6) 0.0310(3) Uani 1 1 d . . . . .
C54 C 0.48323(11) 0.73912(9) -0.02162(6) 0.0222(3) Uani 1 1 d . . . . .
H37A H 0.3577(13) 0.7481(10) -0.1115(7) 0.019(4) Uiso 1 1 d . . . . .
H48 H 0.0715(12) 0.7687(9) -0.0297(6) 0.014(3) Uiso 1 1 d . . . . .
H20 H 0.5653(13) 1.0123(10) 0.2087(6) 0.018(4) Uiso 1 1 d . . . . .
H51 H 0.3457(13) 0.5707(11) 0.0389(7) 0.022(4) Uiso 1 1 d . . . . .
H17 H 0.4257(13) 0.7218(10) 0.2106(7) 0.019(4) Uiso 1 1 d . . . . .
H32 H 0.1801(13) 0.8009(10) 0.2223(7) 0.020(4) Uiso 1 1 d . . . . .
H40A H 0.3819(14) 0.5899(11) -0.0595(7) 0.025(4) Uiso 1 1 d . . . . .
H6 H 0.5745(12) 0.9076(10) 0.1052(6) 0.017(4) Uiso 1 1 d . . . . .
H54A H 0.5288(13) 0.7643(10) 0.0070(7) 0.020(4) Uiso 1 1 d . . . . .
H37B H 0.2601(13) 0.7979(11) -0.0909(7) 0.022(4) Uiso 1 1 d . . . . .
H14 H 0.8288(14) 0.7639(10) 0.2691(7) 0.022(4) Uiso 1 1 d . . . . .
H49A H -0.0653(15) 0.7927(12) 0.0617(8) 0.033(5) Uiso 1 1 d . . . . .
H50A H -0.0982(13) 0.7870(11) -0.0695(7) 0.025(4) Uiso 1 1 d . . . . .
H26 H -0.0729(15) 1.0049(11) 0.1000(7) 0.031(4) Uiso 1 1 d . . . . .
H29 H 0.3413(13) 0.9834(10) 0.0933(7) 0.021(4) Uiso 1 1 d . . . . .
H13 H 0.8081(13) 0.9090(10) 0.2517(7) 0.020(4) Uiso 1 1 d . . . . .
H10 H 0.4781(13) 0.6667(11) 0.1192(7) 0.021(4) Uiso 1 1 d . . . . .
H41A H 0.0973(14) 0.6259(11) -0.0928(7) 0.025(4) Uiso 1 1 d . . . . .
H18A H 0.5359(15) 0.5985(12) 0.2807(8) 0.032(5) Uiso 1 1 d . . . . .
H2 H 0.4448(14) 0.9552(11) 0.2922(8) 0.030(4) Uiso 1 1 d . . . . .
H9 H 0.6499(15) 0.6200(12) 0.1060(8) 0.035(5) Uiso 1 1 d . . . . .
H50B H -0.1477(15) 0.7225(11) -0.0269(8) 0.029(4) Uiso 1 1 d . . . . .
H15 H 0.6802(14) 0.6759(11) 0.2652(7) 0.028(4) Uiso 1 1 d . . . . .
H40B H 0.2718(14) 0.5437(12) -0.0750(7) 0.030(4) Uiso 1 1 d . . . . .
H31A H 0.4014(17) 1.1191(13) 0.1197(8) 0.042(5) Uiso 1 1 d . . . . .
H49B H 0.0558(15) 0.8217(11) 0.0621(8) 0.030(4) Uiso 1 1 d . . . . .
H46 H 0.1295(14) 0.4661(11) 0.0962(7) 0.028(4) Uiso 1 1 d . . . . .
H3 H 0.2535(14) 0.9857(11) 0.2555(7) 0.028(4) Uiso 1 1 d . . . . .
H49C H -0.0315(15) 0.8665(12) 0.0201(8) 0.034(5) Uiso 1 1 d . . . . .
H41B H 0.1088(13) 0.7217(11) -0.1086(7) 0.024(4) Uiso 1 1 d . . . . .
H39A H 0.4139(14) 0.8898(11) 0.0164(7) 0.025(4) Uiso 1 1 d . . . . .
H33A H -0.0318(17) 0.7559(12) 0.1898(8) 0.038(5) Uiso 1 1 d . . . . .
H44 H -0.1010(14) 0.6351(11) 0.0453(7) 0.028(4) Uiso 1 1 d . . . . .
H22A H 0.6457(15) 1.1115(12) 0.2705(8) 0.033(5) Uiso 1 1 d . . . . .
H21A H 0.7896(14) 1.0238(11) 0.1930(7) 0.028(4) Uiso 1 1 d . . . . .
H39B H 0.4230(15) 0.8967(11) -0.0489(8) 0.031(4) Uiso 1 1 d . . . . .
H25 H 0.0793(14) 1.0582(11) 0.0645(7) 0.029(4) Uiso 1 1 d . . . . .
H30A H 0.2377(15) 1.0233(12) 0.0075(8) 0.036(5) Uiso 1 1 d . . . . .
H18B H 0.5440(15) 0.6006(12) 0.2135(8) 0.033(5) Uiso 1 1 d . . . . .
H34A H 0.1045(16) 0.8935(13) 0.2902(8) 0.038(5) Uiso 1 1 d . . . . .
H7 H 0.7466(15) 0.8627(12) 0.0907(8) 0.036(5) Uiso 1 1 d . . . . .
H22B H 0.7300(15) 1.0410(11) 0.2947(8) 0.032(4) Uiso 1 1 d . . . . .
H52A H 0.2880(15) 0.4433(12) -0.0095(8) 0.033(5) Uiso 1 1 d . . . . .
H39C H 0.3081(16) 0.8997(12) -0.0219(8) 0.036(5) Uiso 1 1 d . . . . .
H45 H -0.0490(14) 0.5123(11) 0.0925(7) 0.027(4) Uiso 1 1 d . . . . .
H18C H 0.4304(16) 0.5853(12) 0.2415(8) 0.037(5) Uiso 1 1 d . . . . .
H40C H 0.3305(14) 0.5923(11) -0.1217(8) 0.032(4) Uiso 1 1 d . . . . .
H21B H 0.6992(14) 1.0896(12) 0.1702(7) 0.030(4) Uiso 1 1 d . . . . .
H27 H -0.0627(14) 0.8973(11) 0.1663(7) 0.026(4) Uiso 1 1 d . . . . .
H53A H 0.2979(15) 0.4806(12) 0.1391(8) 0.034(5) Uiso 1 1 d . . . . .
H54B H 0.5142(16) 0.7475(11) -0.0561(9) 0.035(5) Uiso 1 1 d . . . . .
H30B H 0.2345(16) 1.1173(13) 0.0332(8) 0.040(5) Uiso 1 1 d . . . . .
H30C H 0.3426(16) 1.0750(13) 0.0191(8) 0.040(5) Uiso 1 1 d . . . . .
H34B H 0.0740(16) 0.7990(14) 0.3021(9) 0.041(5) Uiso 1 1 d . . . . .
H21C H 0.7022(15) 0.9979(12) 0.1430(8) 0.036(5) Uiso 1 1 d . . . . .
H54C H 0.4822(15) 0.6796(13) -0.0146(8) 0.035(5) Uiso 1 1 d . . . . .
H52B H 0.2758(15) 0.3995(12) 0.0504(8) 0.036(5) Uiso 1 1 d . . . . .
H41C H 0.1595(14) 0.6522(12) -0.1456(8) 0.033(5) Uiso 1 1 d . . . . .
H33B H 0.0688(15) 0.7226(12) 0.1588(8) 0.035(5) Uiso 1 1 d . . . . .
H53B H 0.4124(16) 0.5139(12) 0.1226(8) 0.037(5) Uiso 1 1 d . . . . .
H8 H 0.7880(15) 0.7204(12) 0.0951(7) 0.032(5) Uiso 1 1 d . . . . .
H33C H 0.0546(15) 0.6990(13) 0.2223(8) 0.036(5) Uiso 1 1 d . . . . .
H19A H 0.3868(15) 0.7868(13) 0.2992(8) 0.034(5) Uiso 1 1 d . . . . .
H19B H 0.4492(17) 0.7155(13) 0.3308(9) 0.042(5) Uiso 1 1 d . . . . .
H53C H 0.3267(15) 0.5806(12) 0.1390(8) 0.035(5) Uiso 1 1 d . . . . .
H34C H -0.0125(17) 0.8639(13) 0.2713(8) 0.041(5) Uiso 1 1 d . . . . .
H50C H -0.0761(15) 0.6897(12) -0.0745(8) 0.035(5) Uiso 1 1 d . . . . .
H22C H 0.6081(15) 1.0337(12) 0.3064(8) 0.037(5) Uiso 1 1 d . . . . .
H31B H 0.3490(15) 1.0782(12) 0.1722(9) 0.038(5) Uiso 1 1 d . . . . .
H31C H 0.2841(17) 1.1456(14) 0.1339(9) 0.045(5) Uiso 1 1 d . . . . .
H19C H 0.3403(17) 0.6939(13) 0.2943(9) 0.044(5) Uiso 1 1 d . . . . .
H52C H 0.3882(19) 0.4300(15) 0.0309(9) 0.054(6) Uiso 1 1 d . . . . .


_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 C4 1.9524(11) . ?
As1 C35 1.8651(12) . ?
N1 C1 1.4108(14) . ?
N1 C2 1.3966(15) . ?
N1 C11 1.4354(15) . ?
N2 C1 1.4051(15) . ?
N2 C3 1.3996(15) . ?
N2 C23 1.4382(15) . ?
N3 C35 1.3728(15) . ?
N3 C38 1.5004(14) . ?
N3 C42 1.4396(15) . ?
C1 C4 1.3793(16) . ?
C2 C3 1.3310(18) . ?
C2 H2 0.953(18) . ?
C3 H3 0.966(17) . ?
C4 C5 1.4795(16) . ?
C5 C6 1.3979(17) . ?
C5 C10 1.4045(17) . ?
C6 C7 1.3947(18) . ?
C6 H6 0.939(16) . ?
C7 C8 1.384(2) . ?
C7 H7 0.96(2) . ?
C8 C9 1.388(2) . ?
C8 H8 0.957(19) . ?
C9 C10 1.3866(18) . ?
C9 H9 0.97(2) . ?
C10 H10 0.952(17) . ?
C11 C12 1.4028(16) . ?
C11 C16 1.4100(16) . ?
C12 C13 1.3976(16) . ?
C12 C20 1.5218(16) . ?
C13 C14 1.3846(18) . ?
C13 H13 0.957(17) . ?
C14 C15 1.3881(18) . ?
C14 H14 0.971(17) . ?
C15 C16 1.3950(17) . ?
C15 H15 0.976(18) . ?
C16 C17 1.5234(16) . ?
C17 C18 1.5295(18) . ?
C17 C19 1.5331(19) . ?
C17 H17 0.994(16) . ?
C18 H18A 0.994(19) . ?
C18 H18B 0.99(2) . ?
C18 H18C 0.99(2) . ?
C19 H19A 0.97(2) . ?
C19 H19B 0.97(2) . ?
C19 H19C 1.00(2) . ?
C20 C21 1.5343(17) . ?
C20 C22 1.5383(18) . ?
C20 H20 0.971(16) . ?
C21 H21A 0.999(18) . ?
C21 H21B 0.982(19) . ?
C21 H21C 1.008(19) . ?
C22 H22A 0.992(19) . ?
C22 H22B 0.992(19) . ?
C22 H22C 0.98(2) . ?
C23 C24 1.4060(17) . ?
C23 C28 1.4031(17) . ?
C24 C25 1.3962(18) . ?
C24 C29 1.5226(18) . ?
C25 C26 1.390(2) . ?
C25 H25 0.952(18) . ?
C26 C27 1.382(2) . ?
C26 H26 0.962(18) . ?
C27 C28 1.3997(17) . ?
C27 H27 0.948(18) . ?
C28 C32 1.5221(18) . ?
C29 C30 1.5319(19) . ?
C29 C31 1.535(2) . ?
C29 H29 0.979(17) . ?
C30 H30A 0.99(2) . ?
C30 H30B 0.99(2) . ?
C30 H30C 0.95(2) . ?
C31 H31A 0.98(2) . ?
C31 H31B 0.99(2) . ?
C31 H31C 0.99(2) . ?
C32 C33 1.5350(18) . ?
C32 C34 1.5316(19) . ?
C32 H32 0.980(17) . ?
C33 H33A 0.98(2) . ?
C33 H33B 0.99(2) . ?
C33 H33C 0.95(2) . ?
C34 H34A 0.96(2) . ?
C34 H34B 0.98(2) . ?
C34 H34C 1.04(2) . ?
C35 C36 1.5338(16) . ?
C36 C37 1.5479(16) . ?
C36 C39 1.5278(17) . ?
C36 C54 1.5425(17) . ?
C37 C38 1.5304(17) . ?
C37 H37A 0.962(17) . ?
C37 H37B 0.966(17) . ?
C38 C40 1.5353(17) . ?
C38 C41 1.5282(17) . ?
C39 H39A 0.972(17) . ?
C39 H39B 0.971(19) . ?
C39 H39C 1.00(2) . ?
C40 H40A 0.999(17) . ?
C40 H40B 0.962(19) . ?
C40 H40C 0.973(19) . ?
C41 H41A 0.973(18) . ?
C41 H41B 0.973(18) . ?
C41 H41C 0.980(19) . ?
C42 C43 1.4085(17) . ?
C42 C47 1.4117(16) . ?
C43 C44 1.3949(17) . ?
C43 C48 1.5215(16) . ?
C44 C45 1.3814(19) . ?
C44 H44 1.002(18) . ?
C45 C46 1.384(2) . ?
C45 H45 0.954(18) . ?
C46 C47 1.3967(18) . ?
C46 H46 0.968(18) . ?
C47 C51 1.5171(18) . ?
C48 C49 1.5318(17) . ?
C48 C50 1.5352(17) . ?
C48 H48 0.977(16) . ?
C49 H49A 0.999(19) . ?
C49 H49B 0.981(18) . ?
C49 H49C 1.002(19) . ?
C50 H50A 0.972(18) . ?
C50 H50B 0.984(19) . ?
C50 H50C 0.98(2) . ?
C51 C52 1.5333(18) . ?
C51 C53 1.5366(18) . ?
C51 H51 0.956(17) . ?
C52 H52A 0.966(19) . ?
C52 H52B 1.02(2) . ?
C52 H52C 0.95(2) . ?
C53 H53A 1.017(19) . ?
C53 H53B 0.97(2) . ?
C53 H53C 0.994(19) . ?
C54 H54A 0.954(17) . ?
C54 H54B 0.94(2) . ?
C54 H54C 0.96(2) . ?

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
C35 As1 C4 107.64(5) . . ?
C1 N1 C11 129.12(10) . . ?
C2 N1 C1 110.34(9) . . ?
C2 N1 C11 119.84(9) . . ?
C1 N2 C23 131.94(10) . . ?
C3 N2 C1 110.27(9) . . ?
C3 N2 C23 117.22(10) . . ?
C35 N3 C38 114.85(10) . . ?
C35 N3 C42 122.12(9) . . ?
C42 N3 C38 123.03(9) . . ?
N2 C1 N1 103.00(9) . . ?
C4 C1 N1 128.36(10) . . ?
C4 C1 N2 128.56(10) . . ?
N1 C2 H2 122.3(11) . . ?
C3 C2 N1 108.10(10) . . ?
C3 C2 H2 129.6(11) . . ?
N2 C3 H3 121.6(10) . . ?
C2 C3 N2 108.27(11) . . ?
C2 C3 H3 130.1(10) . . ?
C1 C4 As1 117.04(8) . . ?
C1 C4 C5 119.45(10) . . ?
C5 C4 As1 119.43(8) . . ?
C6 C5 C4 120.98(11) . . ?
C6 C5 C10 117.56(11) . . ?
C10 C5 C4 121.47(11) . . ?
C5 C6 H6 119.5(10) . . ?
C7 C6 C5 121.03(12) . . ?
C7 C6 H6 119.4(10) . . ?
C6 C7 H7 119.3(12) . . ?
C8 C7 C6 120.35(13) . . ?
C8 C7 H7 120.4(12) . . ?
C7 C8 C9 119.46(12) . . ?
C7 C8 H8 118.5(12) . . ?
C9 C8 H8 122.0(12) . . ?
C8 C9 H9 120.5(11) . . ?
C10 C9 C8 120.28(12) . . ?
C10 C9 H9 119.2(11) . . ?
C5 C10 H10 119.3(10) . . ?
C9 C10 C5 121.24(12) . . ?
C9 C10 H10 119.4(10) . . ?
C12 C11 N1 117.72(10) . . ?
C12 C11 C16 122.34(11) . . ?
C16 C11 N1 119.83(10) . . ?
C11 C12 C20 122.82(10) . . ?
C13 C12 C11 118.07(11) . . ?
C13 C12 C20 119.12(10) . . ?
C12 C13 H13 119.4(10) . . ?
C14 C13 C12 120.73(11) . . ?
C14 C13 H13 119.8(10) . . ?
C13 C14 C15 120.10(11) . . ?
C13 C14 H14 121.0(10) . . ?
C15 C14 H14 118.9(10) . . ?
C14 C15 C16 121.68(11) . . ?
C14 C15 H15 119.4(10) . . ?
C16 C15 H15 119.0(10) . . ?
C11 C16 C17 121.62(11) . . ?
C15 C16 C11 117.00(11) . . ?
C15 C16 C17 121.37(11) . . ?
C16 C17 C18 113.55(11) . . ?
C16 C17 C19 111.02(10) . . ?
C16 C17 H17 107.5(9) . . ?
C18 C17 C19 108.73(11) . . ?
C18 C17 H17 107.8(9) . . ?
C19 C17 H17 108.0(9) . . ?
C17 C18 H18A 111.3(11) . . ?
C17 C18 H18B 112.6(11) . . ?
C17 C18 H18C 106.9(11) . . ?
H18A C18 H18B 107.9(15) . . ?
H18A C18 H18C 107.0(15) . . ?
H18B C18 H18C 111.0(15) . . ?
C17 C19 H19A 113.1(11) . . ?
C17 C19 H19B 110.0(12) . . ?
C17 C19 H19C 109.6(12) . . ?
H19A C19 H19B 105.8(16) . . ?
H19A C19 H19C 108.0(16) . . ?
H19B C19 H19C 110.3(17) . . ?
C12 C20 C21 112.38(10) . . ?
C12 C20 C22 110.38(10) . . ?
C12 C20 H20 108.4(9) . . ?
C21 C20 C22 109.97(10) . . ?
C21 C20 H20 107.9(9) . . ?
C22 C20 H20 107.7(9) . . ?
C20 C21 H21A 111.5(10) . . ?
C20 C21 H21B 109.3(11) . . ?
C20 C21 H21C 111.1(11) . . ?
H21A C21 H21B 109.5(14) . . ?
H21A C21 H21C 108.3(14) . . ?
H21B C21 H21C 107.0(15) . . ?
C20 C22 H22A 109.7(11) . . ?
C20 C22 H22B 110.9(11) . . ?
C20 C22 H22C 111.3(11) . . ?
H22A C22 H22B 110.3(15) . . ?
H22A C22 H22C 107.9(15) . . ?
H22B C22 H22C 106.6(15) . . ?
C24 C23 N2 119.18(11) . . ?
C28 C23 N2 117.41(11) . . ?
C28 C23 C24 122.59(11) . . ?
C23 C24 C29 120.92(11) . . ?
C25 C24 C23 117.19(12) . . ?
C25 C24 C29 121.89(12) . . ?
C24 C25 H25 120.9(11) . . ?
C26 C25 C24 121.22(12) . . ?
C26 C25 H25 117.8(11) . . ?
C25 C26 H26 118.9(11) . . ?
C27 C26 C25 120.35(12) . . ?
C27 C26 H26 120.7(11) . . ?
C26 C27 C28 120.77(12) . . ?
C26 C27 H27 118.6(10) . . ?
C28 C27 H27 120.5(10) . . ?
C23 C28 C32 122.01(11) . . ?
C27 C28 C23 117.70(12) . . ?
C27 C28 C32 120.29(12) . . ?
C24 C29 C30 113.16(12) . . ?
C24 C29 C31 111.79(11) . . ?
C24 C29 H29 106.4(10) . . ?
C30 C29 C31 109.17(12) . . ?
C30 C29 H29 108.2(9) . . ?
C31 C29 H29 107.9(9) . . ?
C29 C30 H30A 111.5(11) . . ?
C29 C30 H30B 110.5(11) . . ?
C29 C30 H30C 109.9(12) . . ?
H30A C30 H30B 109.4(16) . . ?
H30A C30 H30C 107.3(16) . . ?
H30B C30 H30C 108.1(16) . . ?
C29 C31 H31A 110.4(12) . . ?
C29 C31 H31B 113.0(11) . . ?
C29 C31 H31C 110.5(12) . . ?
H31A C31 H31B 107.0(16) . . ?
H31A C31 H31C 108.1(17) . . ?
H31B C31 H31C 107.8(16) . . ?
C28 C32 C33 111.32(11) . . ?
C28 C32 C34 111.73(12) . . ?
C28 C32 H32 107.9(10) . . ?
C33 C32 H32 105.4(9) . . ?
C34 C32 C33 110.51(11) . . ?
C34 C32 H32 109.8(9) . . ?
C32 C33 H33A 110.1(11) . . ?
C32 C33 H33B 112.5(11) . . ?
C32 C33 H33C 106.7(12) . . ?
H33A C33 H33B 108.4(16) . . ?
H33A C33 H33C 110.4(16) . . ?
H33B C33 H33C 108.7(16) . . ?
C32 C34 H34A 112.0(12) . . ?
C32 C34 H34B 110.4(12) . . ?
C32 C34 H34C 110.9(11) . . ?
H34A C34 H34B 109.3(16) . . ?
H34A C34 H34C 105.4(16) . . ?
H34B C34 H34C 108.7(16) . . ?
N3 C35 As1 117.00(8) . . ?
N3 C35 C36 107.95(10) . . ?
C36 C35 As1 135.00(8) . . ?
C35 C36 C37 101.36(9) . . ?
C35 C36 C54 113.27(10) . . ?
C39 C36 C35 112.16(10) . . ?
C39 C36 C37 110.53(10) . . ?
C39 C36 C54 108.94(11) . . ?
C54 C36 C37 110.41(10) . . ?
C36 C37 H37A 112.2(10) . . ?
C36 C37 H37B 108.0(10) . . ?
C38 C37 C36 107.23(10) . . ?
C38 C37 H37A 112.1(9) . . ?
C38 C37 H37B 108.7(10) . . ?
H37A C37 H37B 108.4(13) . . ?
N3 C38 C37 99.68(9) . . ?
N3 C38 C40 111.29(10) . . ?
N3 C38 C41 112.93(10) . . ?
C37 C38 C40 113.64(11) . . ?
C41 C38 C37 112.16(10) . . ?
C41 C38 C40 107.19(10) . . ?
C36 C39 H39A 111.7(10) . . ?
C36 C39 H39B 111.7(11) . . ?
C36 C39 H39C 110.0(11) . . ?
H39A C39 H39B 107.6(14) . . ?
H39A C39 H39C 105.8(14) . . ?
H39B C39 H39C 109.7(15) . . ?
C38 C40 H40A 112.8(10) . . ?
C38 C40 H40B 110.7(11) . . ?
C38 C40 H40C 109.1(11) . . ?
H40A C40 H40B 108.8(14) . . ?
H40A C40 H40C 106.5(14) . . ?
H40B C40 H40C 108.8(15) . . ?
C38 C41 H41A 112.0(10) . . ?
C38 C41 H41B 111.5(10) . . ?
C38 C41 H41C 110.1(11) . . ?
H41A C41 H41B 108.5(14) . . ?
H41A C41 H41C 107.4(14) . . ?
H41B C41 H41C 107.2(14) . . ?
C43 C42 N3 119.00(10) . . ?
C43 C42 C47 120.85(11) . . ?
C47 C42 N3 120.12(11) . . ?
C42 C43 C48 123.25(11) . . ?
C44 C43 C42 118.47(11) . . ?
C44 C43 C48 118.24(11) . . ?
C43 C44 H44 120.1(10) . . ?
C45 C44 C43 121.24(12) . . ?
C45 C44 H44 118.7(10) . . ?
C44 C45 C46 119.85(12) . . ?
C44 C45 H45 119.4(11) . . ?
C46 C45 H45 120.7(11) . . ?
C45 C46 C47 121.37(12) . . ?
C45 C46 H46 120.5(10) . . ?
C47 C46 H46 118.1(10) . . ?
C42 C47 C51 123.47(11) . . ?
C46 C47 C42 118.13(12) . . ?
C46 C47 C51 118.36(11) . . ?
C43 C48 C49 110.49(10) . . ?
C43 C48 C50 111.89(10) . . ?
C43 C48 H48 108.6(9) . . ?
C49 C48 C50 110.07(10) . . ?
C49 C48 H48 107.4(9) . . ?
C50 C48 H48 108.2(9) . . ?
C48 C49 H49A 111.6(11) . . ?
C48 C49 H49B 111.1(11) . . ?
C48 C49 H49C 111.1(11) . . ?
H49A C49 H49B 107.1(15) . . ?
H49A C49 H49C 107.2(15) . . ?
H49B C49 H49C 108.5(15) . . ?
C48 C50 H50A 109.8(10) . . ?
C48 C50 H50B 110.6(10) . . ?
C48 C50 H50C 111.6(11) . . ?
H50A C50 H50B 109.3(14) . . ?
H50A C50 H50C 108.5(15) . . ?
H50B C50 H50C 107.0(15) . . ?
C47 C51 C52 112.03(11) . . ?
C47 C51 C53 110.25(11) . . ?
C47 C51 H51 108.9(10) . . ?
C52 C51 C53 109.14(11) . . ?
C52 C51 H51 108.9(10) . . ?
C53 C51 H51 107.4(10) . . ?
C51 C52 H52A 112.2(11) . . ?
C51 C52 H52B 111.0(11) . . ?
C51 C52 H52C 110.1(14) . . ?
H52A C52 H52B 107.3(15) . . ?
H52A C52 H52C 108.6(17) . . ?
H52B C52 H52C 107.4(17) . . ?
C51 C53 H53A 111.5(10) . . ?
C51 C53 H53B 109.3(11) . . ?
C51 C53 H53C 112.8(11) . . ?
H53A C53 H53B 107.6(15) . . ?
H53A C53 H53C 108.6(15) . . ?
H53B C53 H53C 106.8(15) . . ?
C36 C54 H54A 112.4(10) . . ?
C36 C54 H54B 108.8(12) . . ?
C36 C54 H54C 112.6(11) . . ?
H54A C54 H54B 107.5(15) . . ?
H54A C54 H54C 107.7(14) . . ?
H54B C54 H54C 107.6(16) . . ?

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 C4 C5 C6 141.98(9) . . . . ?
As1 C4 C5 C10 -38.05(14) . . . . ?
As1 C35 C36 C37 -158.89(10) . . . . ?
As1 C35 C36 C39 -40.98(16) . . . . ?
As1 C35 C36 C54 82.84(14) . . . . ?
N1 C1 C4 As1 146.22(10) . . . . ?
N1 C1 C4 C5 -10.96(18) . . . . ?
N1 C2 C3 N2 -1.04(15) . . . . ?
N1 C11 C12 C13 177.89(10) . . . . ?
N1 C11 C12 C20 -1.77(16) . . . . ?
N1 C11 C16 C15 -179.51(10) . . . . ?
N1 C11 C16 C17 -1.12(16) . . . . ?
N2 C1 C4 As1 -30.05(16) . . . . ?
N2 C1 C4 C5 172.78(11) . . . . ?
N2 C23 C24 C25 -167.10(11) . . . . ?
N2 C23 C24 C29 12.20(17) . . . . ?
N2 C23 C28 C27 165.52(10) . . . . ?
N2 C23 C28 C32 -15.27(16) . . . . ?
N3 C35 C36 C37 18.49(12) . . . . ?
N3 C35 C36 C39 136.40(10) . . . . ?
N3 C35 C36 C54 -99.78(11) . . . . ?
N3 C42 C43 C44 178.59(10) . . . . ?
N3 C42 C43 C48 -3.77(17) . . . . ?
N3 C42 C47 C46 -178.70(10) . . . . ?
N3 C42 C47 C51 3.73(17) . . . . ?
C1 N1 C2 C3 1.24(14) . . . . ?
C1 N1 C11 C12 119.78(13) . . . . ?
C1 N1 C11 C16 -63.89(16) . . . . ?
C1 N2 C3 C2 0.49(14) . . . . ?
C1 N2 C23 C24 -74.31(16) . . . . ?
C1 N2 C23 C28 115.81(14) . . . . ?
C1 C4 C5 C6 -61.39(15) . . . . ?
C1 C4 C5 C10 118.57(12) . . . . ?
C2 N1 C1 N2 -0.89(12) . . . . ?
C2 N1 C1 C4 -177.89(12) . . . . ?
C2 N1 C11 C12 -70.76(14) . . . . ?
C2 N1 C11 C16 105.57(13) . . . . ?
C3 N2 C1 N1 0.25(12) . . . . ?
C3 N2 C1 C4 177.24(12) . . . . ?
C3 N2 C23 C24 96.08(13) . . . . ?
C3 N2 C23 C28 -73.81(14) . . . . ?
C4 As1 C35 N3 165.73(8) . . . . ?
C4 As1 C35 C36 -17.07(12) . . . . ?
C4 C5 C6 C7 177.31(11) . . . . ?
C4 C5 C10 C9 -176.93(11) . . . . ?
C5 C6 C7 C8 0.39(19) . . . . ?
C6 C5 C10 C9 3.04(17) . . . . ?
C6 C7 C8 C9 1.6(2) . . . . ?
C7 C8 C9 C10 -1.2(2) . . . . ?
C8 C9 C10 C5 -1.15(19) . . . . ?
C10 C5 C6 C7 -2.66(17) . . . . ?
C11 N1 C1 N2 169.37(11) . . . . ?
C11 N1 C1 C4 -7.6(2) . . . . ?
C11 N1 C2 C3 -170.05(11) . . . . ?
C11 C12 C13 C14 1.01(17) . . . . ?
C11 C12 C20 C21 -127.06(12) . . . . ?
C11 C12 C20 C22 109.79(13) . . . . ?
C11 C16 C17 C18 165.43(11) . . . . ?
C11 C16 C17 C19 -71.70(15) . . . . ?
C12 C11 C16 C15 -3.36(17) . . . . ?
C12 C11 C16 C17 175.03(11) . . . . ?
C12 C13 C14 C15 -1.86(18) . . . . ?
C13 C12 C20 C21 53.28(15) . . . . ?
C13 C12 C20 C22 -69.87(14) . . . . ?
C13 C14 C15 C16 0.03(19) . . . . ?
C14 C15 C16 C11 2.49(18) . . . . ?
C14 C15 C16 C17 -175.90(11) . . . . ?
C15 C16 C17 C18 -16.25(16) . . . . ?
C15 C16 C17 C19 106.62(14) . . . . ?
C16 C11 C12 C13 1.66(17) . . . . ?
C16 C11 C12 C20 -178.00(11) . . . . ?
C20 C12 C13 C14 -179.31(11) . . . . ?
C23 N2 C1 N1 171.14(12) . . . . ?
C23 N2 C1 C4 -11.9(2) . . . . ?
C23 N2 C3 C2 -171.90(11) . . . . ?
C23 C24 C25 C26 1.65(18) . . . . ?
C23 C24 C29 C30 154.60(12) . . . . ?
C23 C24 C29 C31 -81.64(15) . . . . ?
C23 C28 C32 C33 -124.20(13) . . . . ?
C23 C28 C32 C34 111.72(13) . . . . ?
C24 C23 C28 C27 -3.99(17) . . . . ?
C24 C23 C28 C32 175.22(11) . . . . ?
C24 C25 C26 C27 -3.7(2) . . . . ?
C25 C24 C29 C30 -26.13(17) . . . . ?
C25 C24 C29 C31 97.63(15) . . . . ?
C25 C26 C27 C28 1.80(19) . . . . ?
C26 C27 C28 C23 1.92(18) . . . . ?
C26 C27 C28 C32 -177.30(12) . . . . ?
C27 C28 C32 C33 54.99(16) . . . . ?
C27 C28 C32 C34 -69.10(15) . . . . ?
C28 C23 C24 C25 2.23(17) . . . . ?
C28 C23 C24 C29 -178.47(11) . . . . ?
C29 C24 C25 C26 -177.65(12) . . . . ?
C35 N3 C38 C37 -17.02(12) . . . . ?
C35 N3 C38 C40 103.18(12) . . . . ?
C35 N3 C38 C41 -136.20(11) . . . . ?
C35 N3 C42 C43 94.55(13) . . . . ?
C35 N3 C42 C47 -83.51(14) . . . . ?
C35 C36 C37 C38 -29.24(12) . . . . ?
C36 C37 C38 N3 28.03(12) . . . . ?
C36 C37 C38 C40 -90.44(12) . . . . ?
C36 C37 C38 C41 147.78(10) . . . . ?
C38 N3 C35 As1 176.89(8) . . . . ?
C38 N3 C35 C36 -1.04(13) . . . . ?
C38 N3 C42 C43 -85.52(14) . . . . ?
C38 N3 C42 C47 96.42(13) . . . . ?
C39 C36 C37 C38 -148.33(11) . . . . ?
C42 N3 C35 As1 -3.18(14) . . . . ?
C42 N3 C35 C36 178.90(10) . . . . ?
C42 N3 C38 C37 163.05(10) . . . . ?
C42 N3 C38 C40 -76.75(14) . . . . ?
C42 N3 C38 C41 43.87(15) . . . . ?
C42 C43 C44 C45 1.40(18) . . . . ?
C42 C43 C48 C49 -107.07(13) . . . . ?
C42 C43 C48 C50 129.91(12) . . . . ?
C42 C47 C51 C52 -117.98(13) . . . . ?
C42 C47 C51 C53 120.27(13) . . . . ?
C43 C42 C47 C46 3.27(17) . . . . ?
C43 C42 C47 C51 -174.29(11) . . . . ?
C43 C44 C45 C46 0.6(2) . . . . ?
C44 C43 C48 C49 70.59(14) . . . . ?
C44 C43 C48 C50 -52.44(15) . . . . ?
C44 C45 C46 C47 -0.7(2) . . . . ?
C45 C46 C47 C42 -1.22(18) . . . . ?
C45 C46 C47 C51 176.47(12) . . . . ?
C46 C47 C51 C52 64.46(15) . . . . ?
C46 C47 C51 C53 -57.29(15) . . . . ?
C47 C42 C43 C44 -3.37(17) . . . . ?
C47 C42 C43 C48 174.28(11) . . . . ?
C48 C43 C44 C45 -176.36(11) . . . . ?
C54 C36 C37 C38 91.07(12) . . . . ?

_olex2_date_sample_data_collection 2019-08-15
_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 1.760
_oxdiff_exptl_absorpt_empirical_full_min 0.445
####################################################################### 
# 
# 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_compound3a
_database_code_depnum_ccdc_archive 'CCDC 1966691'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

# was sharma46


_audit_creation_date             2019-08-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 As N3, Cl4 Ga'
_chemical_formula_sum            'C54 H72 As Cl4 Ga N3'
_chemical_formula_weight         1049.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C57 H79 As Cl4 Ga N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.4502(3)
_cell_length_b                   19.3524(5)
_cell_length_c                   25.1018(7)
_cell_angle_alpha                76.229(2)
_cell_angle_beta                 89.254(2)
_cell_angle_gamma                88.856(2)
_cell_volume                     5401.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19253
_cell_measurement_temperature    99.99(16)
_cell_measurement_theta_max      30.3970
_cell_measurement_theta_min      1.9580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2196
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0147
0 -1 0 0.0147
0 2 5 0.0525
0 -2 -5 0.0525
5 -3 1 0.0610
-5 3 -1 0.0610

_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.029
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
-0.0011 1.0003 -0.0003 -0.0069 -0.0315 0.0196
0.0011 -1.0003 0.0003 0.0069 0.0315 -0.0196
-0.0010 2.0001 4.9963 -0.1204 0.0269 0.0799
0.0010 -2.0001 -4.9963 0.1204 -0.0269 -0.0799
5.0011 -2.9918 1.0018 -0.1735 0.0107 -0.2864
-5.0011 2.9918 -1.0018 0.1735 -0.0107 0.2864

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            96628
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.154
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  42.00   1.00   49.50    --   26.03  77.00-180.00   46
  2  ω     -4.00  42.00   1.00   49.50    --   26.03  77.00  30.00   46
  3  ω      1.00  98.00   1.00   49.50    --   26.03  38.00-180.00   97
  4  ω    -15.00  68.00   1.00   49.50    --   26.03 -99.00 -30.00   83
  5  ω    -47.00  99.00   1.00   49.50    --   26.03   0.00  30.00  146
  6  ω    -42.00  56.00   1.00   49.50    --   26.03 -77.00  30.00   98
  7  ω    -15.00  68.00   1.00   49.50    --   26.03 -99.00-120.00   83
  8  ω     -4.00  42.00   1.00   49.50    --   26.03  77.00  90.00   46
  9  ω     -4.00  42.00   1.00   49.50    --   26.03  77.00 -30.00   46
 10  ω    -15.00  23.00   1.00   49.50    --   26.03 -99.00 120.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0345595000
_diffrn_orient_matrix_UB_12      -0.0069268000
_diffrn_orient_matrix_UB_13      -0.0213324000
_diffrn_orient_matrix_UB_21      -0.0203447000
_diffrn_orient_matrix_UB_22      -0.0315519000
_diffrn_orient_matrix_UB_23      0.0180167000
_diffrn_orient_matrix_UB_31      -0.0472324000
_diffrn_orient_matrix_UB_32      0.0195185000
_diffrn_orient_matrix_UB_33      0.0081730000
_diffrn_oxdiff_digest_frames     
;
014a6d4cd053fd2c42fe317489a5b552580075943dd
;
_diffrn_oxdiff_digest_hkl        
;
015e0db2508abfa97aa227657d422d2dcf30df
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23488
_reflns_number_total             34476
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1167
_refine_ls_number_reflns         34476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.041
_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)+(0.0506P)²+2.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C49(H49), C52(H52), C64(H64),
 C67(H67), C76(H76), C79(H79), C103(H103), C106(H106)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C91(H91A,H91B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C45(H45), C46(H46), C47(H47),
  C56(H56), C57(H57), C60(H60), C61(H61), C62(H62), C72(H72), C73(H73),
 C74(H74), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C99(H99),
 C100(H100), C101(H101)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C104(H10A,H10B,H10C),
 C105(H10D,H10E,H10F), C107(H10G,H10H,H10I), C108(H10J,H10K,H10L)
;
_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 0.06586(2) 0.21244(2) 0.27626(2) 0.01400(6) Uani 1 1 d . . . . .
N1 N -0.02129(18) 0.28872(11) 0.14379(8) 0.0133(4) Uani 1 1 d . . . . .
N2 N 0.16217(18) 0.30308(11) 0.11897(8) 0.0142(4) Uani 1 1 d . . . . .
N3 N 0.06150(18) 0.20021(11) 0.39024(8) 0.0134(4) Uani 1 1 d . . . . .
C1 C 0.0887(2) 0.29218(13) 0.16409(10) 0.0121(5) Uani 1 1 d . . . . .
C2 C -0.0153(2) 0.29737(14) 0.08756(10) 0.0168(5) Uani 1 1 d . . . . .
H2 H -0.078100 0.297024 0.064506 0.020 Uiso 1 1 calc R . . . .
C3 C 0.0969(2) 0.30636(14) 0.07213(10) 0.0166(5) Uani 1 1 d . . . . .
H3 H 0.125912 0.313497 0.036488 0.020 Uiso 1 1 calc R . . . .
C4 C -0.1299(2) 0.26986(14) 0.17402(9) 0.0147(5) Uani 1 1 d . . . . .
C5 C -0.1650(2) 0.19958(14) 0.18198(10) 0.0168(5) Uani 1 1 d . . . . .
C6 C -0.2712(2) 0.18160(15) 0.20932(11) 0.0205(6) Uani 1 1 d . . . . .
H6 H -0.297972 0.135350 0.214886 0.025 Uiso 1 1 calc R . . . .
C7 C -0.3372(2) 0.23184(16) 0.22827(11) 0.0227(6) Uani 1 1 d . . . . .
H7 H -0.405493 0.218549 0.248242 0.027 Uiso 1 1 calc R . . . .
C8 C -0.3015(2) 0.30174(16) 0.21745(11) 0.0208(6) Uani 1 1 d . . . . .
H8 H -0.347735 0.335193 0.229441 0.025 Uiso 1 1 calc R . . . .
C9 C -0.1979(2) 0.32333(14) 0.18901(10) 0.0153(5) Uani 1 1 d . . . . .
C10 C -0.0969(3) 0.14445(15) 0.15888(11) 0.0222(6) Uani 1 1 d . . . . .
H10 H -0.020399 0.164336 0.146611 0.027 Uiso 1 1 calc R . . . .
C11 C -0.1602(3) 0.13207(17) 0.10840(13) 0.0328(7) Uani 1 1 d . . . . .
H11A H -0.235277 0.111956 0.119315 0.049 Uiso 1 1 calc GR . . . .
H11B H -0.114620 0.099922 0.092388 0.049 Uiso 1 1 calc GR . . . .
H11C H -0.170294 0.176583 0.081965 0.049 Uiso 1 1 calc GR . . . .
C12 C -0.0760(3) 0.07389(16) 0.20089(13) 0.0290(7) Uani 1 1 d . . . . .
H12A H -0.033575 0.082318 0.231399 0.043 Uiso 1 1 calc GR . . . .
H12B H -0.031635 0.042039 0.184091 0.043 Uiso 1 1 calc GR . . . .
H12C H -0.149733 0.053042 0.213535 0.043 Uiso 1 1 calc GR . . . .
C13 C -0.1666(2) 0.40138(14) 0.17182(10) 0.0173(5) Uani 1 1 d . . . . .
H13 H -0.082016 0.405027 0.175519 0.021 Uiso 1 1 calc R . . . .
C14 C -0.1981(3) 0.43215(15) 0.11146(11) 0.0227(6) Uani 1 1 d . . . . .
H14A H -0.280090 0.426427 0.106530 0.034 Uiso 1 1 calc GR . . . .
H14B H -0.154046 0.407448 0.088732 0.034 Uiso 1 1 calc GR . . . .
H14C H -0.180014 0.481809 0.101365 0.034 Uiso 1 1 calc GR . . . .
C15 C -0.2269(3) 0.44762(16) 0.20579(11) 0.0246(6) Uani 1 1 d . . . . .
H15A H -0.192751 0.493906 0.197338 0.037 Uiso 1 1 calc GR . . . .
H15B H -0.217295 0.425939 0.244091 0.037 Uiso 1 1 calc GR . . . .
H15C H -0.308634 0.452125 0.197300 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.2882(2) 0.29094(14) 0.11835(9) 0.0143(5) Uani 1 1 d . . . . .
C17 C 0.3598(2) 0.34772(14) 0.09382(10) 0.0165(5) Uani 1 1 d . . . . .
C18 C 0.4792(2) 0.33172(16) 0.08873(11) 0.0216(6) Uani 1 1 d . . . . .
H18 H 0.529486 0.367822 0.072138 0.026 Uiso 1 1 calc R . . . .
C19 C 0.5231(2) 0.26354(17) 0.10787(11) 0.0250(6) Uani 1 1 d . . . . .
H19 H 0.602696 0.254431 0.105004 0.030 Uiso 1 1 calc R . . . .
C20 C 0.4495(2) 0.20883(16) 0.13123(11) 0.0226(6) Uani 1 1 d . . . . .
H20 H 0.480634 0.163180 0.143893 0.027 Uiso 1 1 calc R . . . .
C21 C 0.3297(2) 0.22022(14) 0.13634(10) 0.0183(5) Uani 1 1 d . . . . .
C22 C 0.3157(2) 0.42367(14) 0.07208(11) 0.0195(5) Uani 1 1 d . . . . .
H22 H 0.242000 0.429642 0.090894 0.023 Uiso 1 1 calc R . . . .
C23 C 0.2924(3) 0.44006(17) 0.01012(11) 0.0281(7) Uani 1 1 d . . . . .
H23A H 0.363616 0.434128 -0.009052 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.264105 0.488197 -0.002109 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.235020 0.408091 0.002828 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.4022(3) 0.47841(16) 0.08290(12) 0.0262(6) Uani 1 1 d . . . . .
H24A H 0.430812 0.463203 0.119690 0.039 Uiso 1 1 calc GR . . . .
H24B H 0.363306 0.523832 0.078308 0.039 Uiso 1 1 calc GR . . . .
H24C H 0.466432 0.482381 0.057460 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.2498(3) 0.15725(15) 0.15638(11) 0.0220(6) Uani 1 1 d . . . . .
H25 H 0.180311 0.174641 0.172707 0.026 Uiso 1 1 calc R . . . .
C26 C 0.2093(3) 0.12856(15) 0.10801(12) 0.0248(6) Uani 1 1 d . . . . .
H26A H 0.165430 0.164920 0.083138 0.037 Uiso 1 1 calc GR . . . .
H26B H 0.160835 0.088039 0.121309 0.037 Uiso 1 1 calc GR . . . .
H26C H 0.276085 0.114721 0.089244 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.3050(3) 0.09708(17) 0.20039(12) 0.0355(8) Uani 1 1 d . . . . .
H27A H 0.363687 0.072683 0.183816 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.245749 0.064201 0.216967 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.340022 0.116689 0.227941 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.1240(2) 0.28730(13) 0.21946(9) 0.0131(5) Uani 1 1 d . . . . .
C29 C 0.2219(2) 0.33195(14) 0.22635(10) 0.0146(5) Uani 1 1 d . . . . .
C30 C 0.2183(2) 0.40532(14) 0.20352(10) 0.0170(5) Uani 1 1 d . . . . .
H30 H 0.155195 0.425554 0.182053 0.020 Uiso 1 1 calc R . . . .
C31 C 0.3081(2) 0.44826(16) 0.21256(11) 0.0220(6) Uani 1 1 d . . . . .
H31 H 0.304202 0.497021 0.197409 0.026 Uiso 1 1 calc R . . . .
C32 C 0.4032(2) 0.41902(17) 0.24395(11) 0.0243(6) Uani 1 1 d . . . . .
H32 H 0.463118 0.448037 0.249814 0.029 Uiso 1 1 calc R . . . .
C33 C 0.4091(2) 0.34667(16) 0.26655(11) 0.0219(6) Uani 1 1 d . . . . .
H33 H 0.473323 0.326967 0.287405 0.026 Uiso 1 1 calc R . . . .
C34 C 0.3194(2) 0.30317(15) 0.25828(10) 0.0181(5) Uani 1 1 d . . . . .
H34 H 0.323759 0.254561 0.273977 0.022 Uiso 1 1 calc R . . . .
C35 C 0.0650(2) 0.24740(13) 0.34156(10) 0.0125(5) Uani 1 1 d . . . . .
C36 C 0.0435(2) 0.32260(14) 0.35039(10) 0.0146(5) Uani 1 1 d . . . . .
C37 C -0.0126(2) 0.30549(14) 0.40836(10) 0.0168(5) Uani 1 1 d . . . . .
H37A H 0.007561 0.341383 0.427684 0.020 Uiso 1 1 calc R . . . .
H37B H -0.097009 0.304648 0.405752 0.020 Uiso 1 1 calc R . . . .
C38 C 0.0345(2) 0.23268(14) 0.43883(10) 0.0158(5) Uani 1 1 d . . . . .
C39 C -0.0425(2) 0.36525(15) 0.30860(11) 0.0209(6) Uani 1 1 d . . . . .
H39A H -0.005255 0.378102 0.273217 0.031 Uiso 1 1 calc GR . . . .
H39B H -0.066743 0.407570 0.319636 0.031 Uiso 1 1 calc GR . . . .
H39C H -0.109415 0.336888 0.306696 0.031 Uiso 1 1 calc GR . . . .
C40 C 0.1565(2) 0.36467(15) 0.34909(11) 0.0194(5) Uani 1 1 d . . . . .
H40A H 0.215797 0.334310 0.369667 0.029 Uiso 1 1 calc GR . . . .
H40B H 0.141802 0.404501 0.364997 0.029 Uiso 1 1 calc GR . . . .
H40C H 0.182420 0.381443 0.311802 0.029 Uiso 1 1 calc GR . . . .
C41 C -0.0555(2) 0.19067(15) 0.47776(11) 0.0221(6) Uani 1 1 d . . . . .
H41A H -0.066168 0.211269 0.508743 0.033 Uiso 1 1 calc GR . . . .
H41B H -0.028805 0.142212 0.490103 0.033 Uiso 1 1 calc GR . . . .
H41C H -0.128399 0.191990 0.459059 0.033 Uiso 1 1 calc GR . . . .
C42 C 0.1455(2) 0.23597(16) 0.47124(10) 0.0209(6) Uani 1 1 d . . . . .
H42A H 0.204807 0.260451 0.446942 0.031 Uiso 1 1 calc GR . . . .
H42B H 0.172528 0.188537 0.487833 0.031 Uiso 1 1 calc GR . . . .
H42C H 0.128984 0.260983 0.499301 0.031 Uiso 1 1 calc GR . . . .
C43 C 0.0807(2) 0.12433(14) 0.39724(9) 0.0147(5) Uani 1 1 d . . . . .
C44 C -0.0152(2) 0.07994(15) 0.39797(10) 0.0194(5) Uani 1 1 d . . . . .
C45 C 0.0062(3) 0.00677(15) 0.40636(12) 0.0253(6) Uani 1 1 d . . . . .
H45 H -0.056450 -0.023424 0.407384 0.030 Uiso 1 1 calc R . . . .
C46 C 0.1179(3) -0.02166(16) 0.41315(13) 0.0284(7) Uani 1 1 d . . . . .
H46 H 0.130357 -0.070444 0.418416 0.034 Uiso 1 1 calc R . . . .
C47 C 0.2110(3) 0.02272(15) 0.41207(12) 0.0243(6) Uani 1 1 d . . . . .
H47 H 0.285966 0.002963 0.417180 0.029 Uiso 1 1 calc R . . . .
C48 C 0.1966(2) 0.09636(14) 0.40357(10) 0.0181(5) Uani 1 1 d . . . . .
C49 C -0.1420(2) 0.10624(15) 0.38907(11) 0.0201(5) Uani 1 1 d . . . . .
H49 H -0.144079 0.157560 0.386576 0.024 Uiso 1 1 calc R . . . .
C50 C -0.1897(3) 0.09379(17) 0.33581(11) 0.0267(6) Uani 1 1 d . . . . .
H50A H -0.144240 0.119679 0.305420 0.040 Uiso 1 1 calc GR . . . .
H50B H -0.269607 0.109931 0.331676 0.040 Uiso 1 1 calc GR . . . .
H50C H -0.185243 0.043921 0.336764 0.040 Uiso 1 1 calc GR . . . .
C51 C -0.2227(3) 0.07016(17) 0.43681(12) 0.0287(7) Uani 1 1 d . . . . .
H51A H -0.231066 0.020961 0.436598 0.043 Uiso 1 1 calc GR . . . .
H51B H -0.298006 0.093450 0.432604 0.043 Uiso 1 1 calc GR . . . .
H51C H -0.189388 0.073590 0.470963 0.043 Uiso 1 1 calc GR . . . .
C52 C 0.3061(2) 0.14052(15) 0.39934(11) 0.0197(5) Uani 1 1 d . . . . .
H52 H 0.282780 0.190850 0.392296 0.024 Uiso 1 1 calc R . . . .
C53 C 0.3833(3) 0.12966(16) 0.35133(12) 0.0286(7) Uani 1 1 d . . . . .
H53A H 0.415462 0.082165 0.359880 0.043 Uiso 1 1 calc GR . . . .
H53B H 0.445519 0.163215 0.345314 0.043 Uiso 1 1 calc GR . . . .
H53C H 0.336967 0.136832 0.318789 0.043 Uiso 1 1 calc GR . . . .
C54 C 0.3790(3) 0.12165(18) 0.45214(13) 0.0310(7) Uani 1 1 d . . . . .
H54A H 0.331054 0.126675 0.482709 0.046 Uiso 1 1 calc GR . . . .
H54B H 0.443902 0.153100 0.448483 0.046 Uiso 1 1 calc GR . . . .
H54C H 0.407296 0.073417 0.458137 0.046 Uiso 1 1 calc GR . . . .
As2 As 0.42856(2) 0.21631(2) 0.77791(2) 0.01498(6) Uani 1 1 d . . . . .
N4 N 0.48561(18) 0.28322(12) 0.64415(8) 0.0148(4) Uani 1 1 d . . . . .
N5 N 0.30242(17) 0.30267(11) 0.62117(8) 0.0134(4) Uani 1 1 d . . . . .
N6 N 0.43431(18) 0.20516(11) 0.89141(8) 0.0141(4) Uani 1 1 d . . . . .
C55 C 0.3762(2) 0.28865(13) 0.66624(10) 0.0125(5) Uani 1 1 d . . . . .
C56 C 0.4800(2) 0.29448(15) 0.58759(10) 0.0180(5) Uani 1 1 d . . . . .
H56 H 0.542760 0.293924 0.563777 0.022 Uiso 1 1 calc R . . . .
C57 C 0.3674(2) 0.30632(14) 0.57351(10) 0.0177(5) Uani 1 1 d . . . . .
H57 H 0.338077 0.315368 0.538099 0.021 Uiso 1 1 calc R . . . .
C58 C 0.5965(2) 0.26395(15) 0.67154(10) 0.0167(5) Uani 1 1 d . . . . .
C59 C 0.6661(2) 0.31771(15) 0.68147(10) 0.0182(5) Uani 1 1 d . . . . .
C60 C 0.7765(2) 0.29684(17) 0.70398(11) 0.0251(6) Uani 1 1 d . . . . .
H60 H 0.824601 0.330554 0.712796 0.030 Uiso 1 1 calc R . . . .
C61 C 0.8143(2) 0.22716(18) 0.71318(11) 0.0276(7) Uani 1 1 d . . . . .
H61 H 0.887928 0.214518 0.727968 0.033 Uiso 1 1 calc R . . . .
C62 C 0.7448(2) 0.17556(17) 0.70083(11) 0.0260(7) Uani 1 1 d . . . . .
H62 H 0.773193 0.129054 0.706374 0.031 Uiso 1 1 calc R . . . .
C63 C 0.6328(2) 0.19241(15) 0.68019(11) 0.0206(6) Uani 1 1 d . . . . .
C64 C 0.6279(3) 0.39569(16) 0.66621(11) 0.0230(6) Uani 1 1 d . . . . .
H64 H 0.543517 0.398159 0.672679 0.028 Uiso 1 1 calc R . . . .
C65 C 0.6517(3) 0.42924(17) 0.60523(12) 0.0320(7) Uani 1 1 d . . . . .
H65A H 0.733680 0.425787 0.597617 0.048 Uiso 1 1 calc GR . . . .
H65B H 0.627475 0.478397 0.596844 0.048 Uiso 1 1 calc GR . . . .
H65C H 0.608708 0.404509 0.583138 0.048 Uiso 1 1 calc GR . . . .
C66 C 0.6873(3) 0.44069(18) 0.69977(13) 0.0326(7) Uani 1 1 d . . . . .
H66A H 0.679420 0.418433 0.738107 0.049 Uiso 1 1 calc GR . . . .
H66B H 0.651355 0.487188 0.692356 0.049 Uiso 1 1 calc GR . . . .
H66C H 0.768677 0.444808 0.690017 0.049 Uiso 1 1 calc GR . . . .
C67 C 0.5556(3) 0.13629(16) 0.66641(13) 0.0254(6) Uani 1 1 d . . . . .
H67 H 0.475160 0.155003 0.663633 0.030 Uiso 1 1 calc R . . . .
C68 C 0.5903(3) 0.1226(2) 0.61056(15) 0.0420(9) Uani 1 1 d . . . . .
H68A H 0.581201 0.165779 0.582608 0.063 Uiso 1 1 calc GR . . . .
H68B H 0.541091 0.086766 0.602600 0.063 Uiso 1 1 calc GR . . . .
H68C H 0.670302 0.106554 0.611511 0.063 Uiso 1 1 calc GR . . . .
C69 C 0.5573(3) 0.06622(17) 0.71062(16) 0.0399(8) Uani 1 1 d . . . . .
H69A H 0.632816 0.043624 0.710999 0.060 Uiso 1 1 calc GR . . . .
H69B H 0.498807 0.035335 0.702703 0.060 Uiso 1 1 calc GR . . . .
H69C H 0.541435 0.075846 0.745826 0.060 Uiso 1 1 calc GR . . . .
C70 C 0.1759(2) 0.29956(14) 0.61741(10) 0.0148(5) Uani 1 1 d . . . . .
C71 C 0.1173(2) 0.36222(15) 0.58969(10) 0.0168(5) Uani 1 1 d . . . . .
C72 C -0.0002(2) 0.35518(16) 0.57694(10) 0.0204(6) Uani 1 1 d . . . . .
H72 H -0.042190 0.395060 0.558333 0.025 Uiso 1 1 calc R . . . .
C73 C -0.0545(2) 0.29045(16) 0.59139(11) 0.0232(6) Uani 1 1 d . . . . .
H73 H -0.132522 0.287242 0.582619 0.028 Uiso 1 1 calc R . . . .
C74 C 0.0060(2) 0.23022(16) 0.61883(11) 0.0211(6) Uani 1 1 d . . . . .
H74 H -0.032120 0.186966 0.628413 0.025 Uiso 1 1 calc R . . . .
C75 C 0.1232(2) 0.23322(14) 0.63239(10) 0.0165(5) Uani 1 1 d . . . . .
C76 C 0.1743(2) 0.43407(15) 0.57246(11) 0.0208(6) Uani 1 1 d . . . . .
H76 H 0.246812 0.431793 0.593133 0.025 Uiso 1 1 calc R . . . .
C77 C 0.2056(3) 0.45422(17) 0.51118(12) 0.0318(7) Uani 1 1 d . . . . .
H77A H 0.136580 0.453557 0.490017 0.048 Uiso 1 1 calc GR . . . .
H77B H 0.262135 0.420665 0.503256 0.048 Uiso 1 1 calc GR . . . .
H77C H 0.237726 0.501057 0.501913 0.048 Uiso 1 1 calc GR . . . .
C78 C 0.0965(3) 0.49368(16) 0.58565(12) 0.0267(6) Uani 1 1 d . . . . .
H78A H 0.030232 0.501910 0.561775 0.040 Uiso 1 1 calc GR . . . .
H78B H 0.140534 0.536521 0.580309 0.040 Uiso 1 1 calc GR . . . .
H78C H 0.070187 0.479819 0.623082 0.040 Uiso 1 1 calc GR . . . .
C79 C 0.1911(2) 0.16536(14) 0.65924(11) 0.0197(5) Uani 1 1 d . . . . .
H79 H 0.253816 0.178676 0.680874 0.024 Uiso 1 1 calc R . . . .
C80 C 0.2484(3) 0.13213(15) 0.61523(12) 0.0246(6) Uani 1 1 d . . . . .
H80A H 0.291460 0.089895 0.632687 0.037 Uiso 1 1 calc GR . . . .
H80B H 0.300584 0.165618 0.593050 0.037 Uiso 1 1 calc GR . . . .
H80C H 0.189034 0.120130 0.592505 0.037 Uiso 1 1 calc GR . . . .
C81 C 0.1162(3) 0.11032(16) 0.69809(12) 0.0271(6) Uani 1 1 d . . . . .
H81A H 0.075384 0.132594 0.723363 0.041 Uiso 1 1 calc GR . . . .
H81B H 0.165508 0.072496 0.718054 0.041 Uiso 1 1 calc GR . . . .
H81C H 0.060817 0.091348 0.677211 0.041 Uiso 1 1 calc GR . . . .
C82 C 0.3433(2) 0.28093(13) 0.72208(9) 0.0130(5) Uani 1 1 d . . . . .
C83 C 0.2305(2) 0.31350(14) 0.73380(9) 0.0137(5) Uani 1 1 d . . . . .
C84 C 0.2089(2) 0.38637(14) 0.71436(10) 0.0162(5) Uani 1 1 d . . . . .
H84 H 0.263230 0.414387 0.691561 0.019 Uiso 1 1 calc R . . . .
C85 C 0.1058(2) 0.41733(16) 0.72910(11) 0.0235(6) Uani 1 1 d . . . . .
H85 H 0.092356 0.466004 0.716411 0.028 Uiso 1 1 calc R . . . .
C86 C 0.0238(2) 0.37619(17) 0.76234(11) 0.0251(6) Uani 1 1 d . . . . .
H86 H -0.044060 0.397256 0.772398 0.030 Uiso 1 1 calc R . . . .
C87 C 0.0426(2) 0.30367(17) 0.78069(11) 0.0245(6) Uani 1 1 d . . . . .
H87 H -0.013462 0.275659 0.802326 0.029 Uiso 1 1 calc R . . . .
C88 C 0.1458(2) 0.27272(15) 0.76663(10) 0.0174(5) Uani 1 1 d . . . . .
H88 H 0.158388 0.223989 0.779389 0.021 Uiso 1 1 calc R . . . .
C89 C 0.4105(2) 0.25071(13) 0.84360(10) 0.0132(5) Uani 1 1 d . . . . .
C90 C 0.3963(2) 0.32608(13) 0.85257(10) 0.0139(5) Uani 1 1 d . . . . .
C91 C 0.4574(2) 0.31732(14) 0.90858(10) 0.0159(5) Uani 1 1 d . . . . .
H91A H 0.539444 0.328740 0.903113 0.019 Uiso 1 1 calc R . . . .
H91B H 0.421372 0.348840 0.929086 0.019 Uiso 1 1 calc R . . . .
C92 C 0.4438(2) 0.24003(14) 0.93956(10) 0.0165(5) Uani 1 1 d . . . . .
C93 C 0.4582(2) 0.38214(14) 0.80856(11) 0.0190(5) Uani 1 1 d . . . . .
H93A H 0.537589 0.367070 0.804647 0.028 Uiso 1 1 calc GR . . . .
H93B H 0.457233 0.426651 0.819157 0.028 Uiso 1 1 calc GR . . . .
H93C H 0.418656 0.387874 0.774254 0.028 Uiso 1 1 calc GR . . . .
C94 C 0.2670(2) 0.34808(14) 0.85689(10) 0.0174(5) Uani 1 1 d . . . . .
H94A H 0.234783 0.363309 0.820775 0.026 Uiso 1 1 calc GR . . . .
H94B H 0.261401 0.386410 0.875083 0.026 Uiso 1 1 calc GR . . . .
H94C H 0.224175 0.308198 0.877503 0.026 Uiso 1 1 calc GR . . . .
C95 C 0.5498(2) 0.21248(16) 0.97518(11) 0.0231(6) Uani 1 1 d . . . . .
H95A H 0.546789 0.161606 0.987335 0.035 Uiso 1 1 calc GR . . . .
H95B H 0.549217 0.233014 1.006435 0.035 Uiso 1 1 calc GR . . . .
H95C H 0.619980 0.225500 0.954166 0.035 Uiso 1 1 calc GR . . . .
C96 C 0.3347(2) 0.22540(16) 0.97616(11) 0.0231(6) Uani 1 1 d . . . . .
H96A H 0.266547 0.241719 0.954613 0.035 Uiso 1 1 calc GR . . . .
H96B H 0.339751 0.250090 1.004977 0.035 Uiso 1 1 calc GR . . . .
H96C H 0.329506 0.175210 0.991844 0.035 Uiso 1 1 calc GR . . . .
C97 C 0.4457(2) 0.12806(14) 0.89994(10) 0.0185(5) Uani 1 1 d . . . . .
C98 C 0.3442(3) 0.08651(15) 0.90892(10) 0.0209(6) Uani 1 1 d . . . . .
C99 C 0.3599(3) 0.01270(16) 0.92112(12) 0.0277(6) Uani 1 1 d . . . . .
H99 H 0.294603 -0.015983 0.927936 0.033 Uiso 1 1 calc R . . . .
C100 C 0.4690(3) -0.01892(16) 0.92336(13) 0.0348(8) Uani 1 1 d . . . . .
H100 H 0.476689 -0.068241 0.931311 0.042 Uiso 1 1 calc R . . . .
C101 C 0.5662(3) 0.02241(17) 0.91387(13) 0.0321(7) Uani 1 1 d . . . . .
H101 H 0.639552 0.000499 0.915611 0.039 Uiso 1 1 calc R . . . .
C102 C 0.5582(3) 0.09673(15) 0.90162(11) 0.0222(6) Uani 1 1 d . . . . .
C103 C 0.2198(3) 0.11592(16) 0.90388(12) 0.0242(6) Uani 1 1 d . . . . .
H103 H 0.222592 0.167947 0.896107 0.029 Uiso 1 1 calc R . . . .
C104 C 0.1597(3) 0.09506(17) 0.85575(13) 0.0360(8) Uani 1 1 d . . . . .
H10A H 0.206636 0.109723 0.823179 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.084322 0.118027 0.849973 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.150737 0.044396 0.864033 0.054 Uiso 1 1 calc GR . . . .
C105 C 0.1472(3) 0.08941(18) 0.95627(13) 0.0321(7) Uani 1 1 d . . . . .
H10D H 0.137111 0.038986 0.962464 0.048 Uiso 1 1 calc GR . . . .
H10E H 0.072167 0.112993 0.952261 0.048 Uiso 1 1 calc GR . . . .
H10F H 0.186920 0.099652 0.986880 0.048 Uiso 1 1 calc GR . . . .
C106 C 0.6707(2) 0.13756(16) 0.88862(11) 0.0248(6) Uani 1 1 d . . . . .
H106 H 0.652319 0.188322 0.883891 0.030 Uiso 1 1 calc R . . . .
C107 C 0.7245(3) 0.1266(2) 0.83478(12) 0.0372(8) Uani 1 1 d . . . . .
H10G H 0.743670 0.077165 0.838720 0.056 Uiso 1 1 calc GR . . . .
H10H H 0.794003 0.154153 0.826308 0.056 Uiso 1 1 calc GR . . . .
H10I H 0.669286 0.141738 0.805670 0.056 Uiso 1 1 calc GR . . . .
C108 C 0.7631(3) 0.11582(19) 0.93429(13) 0.0350(8) Uani 1 1 d . . . . .
H10J H 0.728072 0.116925 0.969042 0.053 Uiso 1 1 calc GR . . . .
H10K H 0.826624 0.148466 0.926821 0.053 Uiso 1 1 calc GR . . . .
H10L H 0.791922 0.068595 0.935353 0.053 Uiso 1 1 calc GR . . . .
Ga1 Ga 0.39243(2) 0.65434(2) 0.58994(2) 0.01817(7) Uani 1 1 d . . . . .
Cl1 Cl 0.28703(6) 0.66211(4) 0.51673(3) 0.02522(15) Uani 1 1 d . . . . .
Cl2 Cl 0.34179(7) 0.74041(4) 0.62814(3) 0.03290(18) Uani 1 1 d . . . . .
Cl3 Cl 0.36718(8) 0.55299(4) 0.64794(3) 0.03654(19) Uani 1 1 d . . . . .
Cl4 Cl 0.57500(6) 0.66501(5) 0.56595(3) 0.0362(2) Uani 1 1 d . . . . .
Ga2 Ga 0.86959(3) 0.34759(2) 0.92358(2) 0.02075(7) Uani 1 1 d . . . . .
Cl5 Cl 0.77351(6) 0.32650(5) 0.85502(3) 0.03016(17) Uani 1 1 d . . . . .
Cl6 Cl 0.74833(6) 0.34501(4) 0.99195(3) 0.02542(15) Uani 1 1 d . . . . .
Cl7 Cl 1.00127(6) 0.26373(4) 0.95014(3) 0.02827(16) Uani 1 1 d . . . . .
Cl8 Cl 0.95057(8) 0.45044(5) 0.89968(4) 0.0448(2) Uani 1 1 d . . . . .


_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 C28 1.899(2) . ?
As1 C35 1.916(2) . ?
N1 C1 1.374(3) . ?
N1 C2 1.382(3) . ?
N1 C4 1.455(3) . ?
N2 C1 1.380(3) . ?
N2 C3 1.389(3) . ?
N2 C16 1.458(3) . ?
N3 C35 1.341(3) . ?
N3 C38 1.525(3) . ?
N3 C43 1.449(3) . ?
C1 C28 1.433(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.340(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(4) . ?
C4 C9 1.401(3) . ?
C5 C6 1.397(4) . ?
C5 C10 1.527(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(4) . ?
C9 C13 1.518(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.538(4) . ?
C10 C12 1.530(4) . ?
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 H13 0.9800 . ?
C13 C14 1.535(4) . ?
C13 C15 1.526(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.400(4) . ?
C16 C21 1.410(4) . ?
C17 C18 1.406(3) . ?
C17 C22 1.519(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(4) . ?
C21 C25 1.522(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.537(4) . ?
C22 C24 1.537(4) . ?
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 H25 0.9800 . ?
C25 C26 1.531(4) . ?
C25 C27 1.534(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.466(4) . ?
C29 C30 1.399(4) . ?
C29 C34 1.409(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.538(3) . ?
C36 C37 1.548(3) . ?
C36 C39 1.527(3) . ?
C36 C40 1.538(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.526(4) . ?
C38 C41 1.519(4) . ?
C38 C42 1.529(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.405(4) . ?
C43 C48 1.420(4) . ?
C44 C45 1.398(4) . ?
C44 C49 1.530(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.397(4) . ?
C48 C52 1.520(4) . ?
C49 H49 0.9800 . ?
C49 C50 1.524(4) . ?
C49 C51 1.542(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.537(4) . ?
C52 C54 1.540(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
As2 C82 1.906(2) . ?
As2 C89 1.927(2) . ?
N4 C55 1.376(3) . ?
N4 C56 1.386(3) . ?
N4 C58 1.451(3) . ?
N5 C55 1.391(3) . ?
N5 C57 1.389(3) . ?
N5 C70 1.456(3) . ?
N6 C89 1.337(3) . ?
N6 C92 1.524(3) . ?
N6 C97 1.459(3) . ?
C55 C82 1.421(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.342(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.394(4) . ?
C58 C63 1.405(4) . ?
C59 C60 1.403(4) . ?
C59 C64 1.523(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.375(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.383(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.392(4) . ?
C63 C67 1.519(4) . ?
C64 H64 0.9800 . ?
C64 C65 1.537(4) . ?
C64 C66 1.523(4) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67 0.9800 . ?
C67 C68 1.534(4) . ?
C67 C69 1.534(4) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.408(3) . ?
C70 C75 1.396(4) . ?
C71 C72 1.403(4) . ?
C71 C76 1.513(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.377(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.382(4) . ?
C74 H74 0.9300 . ?
C74 C75 1.395(4) . ?
C75 C79 1.528(4) . ?
C76 H76 0.9800 . ?
C76 C77 1.534(4) . ?
C76 C78 1.538(4) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79 0.9800 . ?
C79 C80 1.538(4) . ?
C79 C81 1.530(4) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.482(3) . ?
C83 C84 1.396(4) . ?
C83 C88 1.394(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.399(4) . ?
C85 H85 0.9300 . ?
C85 C86 1.380(4) . ?
C86 H86 0.9300 . ?
C86 C87 1.382(4) . ?
C87 H87 0.9300 . ?
C87 C88 1.393(4) . ?
C88 H88 0.9300 . ?
C89 C90 1.533(4) . ?
C90 C91 1.550(3) . ?
C90 C93 1.530(3) . ?
C90 C94 1.542(3) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.523(4) . ?
C92 C95 1.527(4) . ?
C92 C96 1.531(4) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C98 1.411(4) . ?
C97 C102 1.410(4) . ?
C98 C99 1.396(4) . ?
C98 C103 1.519(4) . ?
C99 H99 0.9300 . ?
C99 C100 1.376(5) . ?
C100 H100 0.9300 . ?
C100 C101 1.369(5) . ?
C101 H101 0.9300 . ?
C101 C102 1.399(4) . ?
C102 C106 1.516(4) . ?
C103 H103 0.9800 . ?
C103 C104 1.536(4) . ?
C103 C105 1.533(4) . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C106 H106 0.9800 . ?
C106 C107 1.536(4) . ?
C106 C108 1.547(4) . ?
C107 H10G 0.9600 . ?
C107 H10H 0.9600 . ?
C107 H10I 0.9600 . ?
C108 H10J 0.9600 . ?
C108 H10K 0.9600 . ?
C108 H10L 0.9600 . ?
Ga1 Cl1 2.1852(7) . ?
Ga1 Cl2 2.1764(8) . ?
Ga1 Cl3 2.1686(8) . ?
Ga1 Cl4 2.1680(8) . ?
Ga2 Cl5 2.1773(8) . ?
Ga2 Cl6 2.1853(7) . ?
Ga2 Cl7 2.1828(7) . ?
Ga2 Cl8 2.1615(9) . ?

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
C28 As1 C35 106.04(11) . . ?
C1 N1 C2 109.8(2) . . ?
C1 N1 C4 128.5(2) . . ?
C2 N1 C4 121.3(2) . . ?
C1 N2 C3 109.4(2) . . ?
C1 N2 C16 127.5(2) . . ?
C3 N2 C16 120.4(2) . . ?
C35 N3 C38 114.4(2) . . ?
C35 N3 C43 123.8(2) . . ?
C43 N3 C38 121.72(19) . . ?
N1 C1 N2 105.2(2) . . ?
N1 C1 C28 129.2(2) . . ?
N2 C1 C28 125.6(2) . . ?
N1 C2 H2 126.0 . . ?
C3 C2 N1 107.9(2) . . ?
C3 C2 H2 126.0 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.7(2) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N1 116.8(2) . . ?
C5 C4 C9 123.7(2) . . ?
C9 C4 N1 119.2(2) . . ?
C4 C5 C6 117.2(2) . . ?
C4 C5 C10 122.8(2) . . ?
C6 C5 C10 119.9(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C13 122.5(2) . . ?
C8 C9 C4 116.3(2) . . ?
C8 C9 C13 121.1(2) . . ?
C5 C10 H10 107.7 . . ?
C5 C10 C11 109.5(2) . . ?
C5 C10 C12 113.6(2) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.5(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 . . ?
C9 C13 H13 108.2 . . ?
C9 C13 C14 110.3(2) . . ?
C9 C13 C15 114.1(2) . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C15 C13 C14 107.8(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.7(2) . . ?
C17 C16 C21 123.3(2) . . ?
C21 C16 N2 117.4(2) . . ?
C16 C17 C18 116.7(2) . . ?
C16 C17 C22 124.0(2) . . ?
C18 C17 C22 119.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C25 123.2(2) . . ?
C20 C21 C16 116.7(3) . . ?
C20 C21 C25 120.0(2) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C23 111.7(2) . . ?
C17 C22 C24 112.0(2) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C24 C22 C23 108.3(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 . . ?
C21 C25 H25 107.5 . . ?
C21 C25 C26 110.3(2) . . ?
C21 C25 C27 113.6(3) . . ?
C26 C25 H25 107.5 . . ?
C26 C25 C27 110.2(2) . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 As1 119.11(19) . . ?
C1 C28 C29 115.9(2) . . ?
C29 C28 As1 123.65(17) . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 C34 118.0(2) . . ?
C34 C29 C28 121.3(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
N3 C35 As1 118.48(18) . . ?
N3 C35 C36 109.1(2) . . ?
C36 C35 As1 131.30(17) . . ?
C35 C36 C37 101.2(2) . . ?
C35 C36 C40 113.1(2) . . ?
C39 C36 C35 111.4(2) . . ?
C39 C36 C37 110.1(2) . . ?
C39 C36 C40 109.6(2) . . ?
C40 C36 C37 111.1(2) . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.3(2) . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
N3 C38 C37 99.73(18) . . ?
N3 C38 C42 110.4(2) . . ?
C37 C38 C42 113.8(2) . . ?
C41 C38 N3 112.4(2) . . ?
C41 C38 C37 112.3(2) . . ?
C41 C38 C42 108.2(2) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N3 119.6(2) . . ?
C44 C43 C48 121.3(2) . . ?
C48 C43 N3 119.1(2) . . ?
C43 C44 C49 124.5(2) . . ?
C45 C44 C43 118.2(2) . . ?
C45 C44 C49 117.3(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.2(3) . . ?
C48 C47 H47 118.9 . . ?
C43 C48 C52 125.1(2) . . ?
C47 C48 C43 117.2(3) . . ?
C47 C48 C52 117.6(2) . . ?
C44 C49 H49 108.1 . . ?
C44 C49 C51 112.2(2) . . ?
C50 C49 C44 111.3(2) . . ?
C50 C49 H49 108.1 . . ?
C50 C49 C51 108.8(2) . . ?
C51 C49 H49 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 108.5 . . ?
C48 C52 C53 110.2(2) . . ?
C48 C52 C54 112.5(2) . . ?
C53 C52 H52 108.5 . . ?
C53 C52 C54 108.6(2) . . ?
C54 C52 H52 108.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C82 As2 C89 106.51(10) . . ?
C55 N4 C56 110.7(2) . . ?
C55 N4 C58 129.5(2) . . ?
C56 N4 C58 119.7(2) . . ?
C55 N5 C70 131.4(2) . . ?
C57 N5 C55 109.7(2) . . ?
C57 N5 C70 117.5(2) . . ?
C89 N6 C92 114.1(2) . . ?
C89 N6 C97 125.4(2) . . ?
C97 N6 C92 120.47(19) . . ?
N4 C55 N5 104.23(19) . . ?
N4 C55 C82 128.9(2) . . ?
N5 C55 C82 126.9(2) . . ?
N4 C56 H56 126.3 . . ?
C57 C56 N4 107.4(2) . . ?
C57 C56 H56 126.3 . . ?
N5 C57 H57 126.0 . . ?
C56 C57 N5 107.9(2) . . ?
C56 C57 H57 126.0 . . ?
C59 C58 N4 118.8(2) . . ?
C59 C58 C63 123.9(2) . . ?
C63 C58 N4 116.7(2) . . ?
C58 C59 C60 116.5(3) . . ?
C58 C59 C64 122.2(2) . . ?
C60 C59 C64 121.2(3) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(3) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.1(3) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 C67 122.0(2) . . ?
C62 C63 C58 116.7(3) . . ?
C62 C63 C67 121.4(3) . . ?
C59 C64 H64 108.0 . . ?
C59 C64 C65 111.3(2) . . ?
C59 C64 C66 113.4(3) . . ?
C65 C64 H64 108.0 . . ?
C66 C64 H64 108.0 . . ?
C66 C64 C65 108.0(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67 107.7 . . ?
C63 C67 C68 110.5(3) . . ?
C63 C67 C69 112.9(3) . . ?
C68 C67 H67 107.7 . . ?
C68 C67 C69 110.2(3) . . ?
C69 C67 H67 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N5 116.9(2) . . ?
C75 C70 N5 118.5(2) . . ?
C75 C70 C71 123.6(2) . . ?
C70 C71 C76 123.9(2) . . ?
C72 C71 C70 116.3(3) . . ?
C72 C71 C76 119.8(2) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.4(3) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.6(3) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.1(3) . . ?
C75 C74 H74 119.4 . . ?
C70 C75 C79 122.3(2) . . ?
C74 C75 C70 117.1(2) . . ?
C74 C75 C79 120.5(3) . . ?
C71 C76 H76 107.9 . . ?
C71 C76 C77 112.6(2) . . ?
C71 C76 C78 111.9(2) . . ?
C77 C76 H76 107.9 . . ?
C77 C76 C78 108.5(2) . . ?
C78 C76 H76 107.9 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79 107.7 . . ?
C75 C79 C80 110.4(2) . . ?
C75 C79 C81 113.2(2) . . ?
C80 C79 H79 107.7 . . ?
C81 C79 H79 107.7 . . ?
C81 C79 C80 110.0(2) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C55 C82 As2 119.50(17) . . ?
C55 C82 C83 117.7(2) . . ?
C83 C82 As2 121.82(17) . . ?
C84 C83 C82 120.7(2) . . ?
C88 C83 C82 120.7(2) . . ?
C88 C83 C84 118.4(2) . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.2(3) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.5(3) . . ?
C86 C85 H85 119.8 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0(2) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.7(3) . . ?
C88 C87 H87 120.1 . . ?
C83 C88 H88 119.4 . . ?
C87 C88 C83 121.2(3) . . ?
C87 C88 H88 119.4 . . ?
N6 C89 As2 117.53(18) . . ?
N6 C89 C90 109.4(2) . . ?
C90 C89 As2 131.87(17) . . ?
C89 C90 C91 101.02(19) . . ?
C89 C90 C94 112.3(2) . . ?
C93 C90 C89 112.9(2) . . ?
C93 C90 C91 110.2(2) . . ?
C93 C90 C94 109.7(2) . . ?
C94 C90 C91 110.4(2) . . ?
C90 C91 H91A 110.3 . . ?
C90 C91 H91B 110.3 . . ?
H91A C91 H91B 108.6 . . ?
C92 C91 C90 107.0(2) . . ?
C92 C91 H91A 110.3 . . ?
C92 C91 H91B 110.3 . . ?
N6 C92 C95 112.2(2) . . ?
N6 C92 C96 110.4(2) . . ?
C91 C92 N6 99.89(19) . . ?
C91 C92 C95 111.8(2) . . ?
C91 C92 C96 114.8(2) . . ?
C95 C92 C96 107.8(2) . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C96 H96A 109.5 . . ?
C92 C96 H96B 109.5 . . ?
C92 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 N6 119.2(2) . . ?
C102 C97 N6 119.1(3) . . ?
C102 C97 C98 121.6(3) . . ?
C97 C98 C103 125.0(2) . . ?
C99 C98 C97 117.2(3) . . ?
C99 C98 C103 117.7(3) . . ?
C98 C99 H99 119.0 . . ?
C100 C99 C98 122.1(3) . . ?
C100 C99 H99 119.0 . . ?
C99 C100 H100 120.1 . . ?
C101 C100 C99 119.8(3) . . ?
C101 C100 H100 120.1 . . ?
C100 C101 H101 119.1 . . ?
C100 C101 C102 121.8(3) . . ?
C102 C101 H101 119.1 . . ?
C97 C102 C106 124.9(3) . . ?
C101 C102 C97 117.5(3) . . ?
C101 C102 C106 117.5(3) . . ?
C98 C103 H103 108.4 . . ?
C98 C103 C104 109.5(3) . . ?
C98 C103 C105 112.8(2) . . ?
C104 C103 H103 108.4 . . ?
C105 C103 H103 108.4 . . ?
C105 C103 C104 109.2(3) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 H106 108.2 . . ?
C102 C106 C107 110.3(3) . . ?
C102 C106 C108 113.2(2) . . ?
C107 C106 H106 108.2 . . ?
C107 C106 C108 108.4(2) . . ?
C108 C106 H106 108.2 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
Cl2 Ga1 Cl1 109.01(3) . . ?
Cl3 Ga1 Cl1 110.77(3) . . ?
Cl3 Ga1 Cl2 109.50(4) . . ?
Cl4 Ga1 Cl1 108.92(3) . . ?
Cl4 Ga1 Cl2 109.04(4) . . ?
Cl4 Ga1 Cl3 109.57(4) . . ?
Cl5 Ga2 Cl6 108.80(3) . . ?
Cl5 Ga2 Cl7 109.21(3) . . ?
Cl7 Ga2 Cl6 108.00(3) . . ?
Cl8 Ga2 Cl5 110.14(4) . . ?
Cl8 Ga2 Cl6 110.07(4) . . ?
Cl8 Ga2 Cl7 110.58(3) . . ?

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 C28 C29 C30 -138.8(2) . . . . ?
As1 C28 C29 C34 38.0(3) . . . . ?
As1 C35 C36 C37 148.87(19) . . . . ?
As1 C35 C36 C39 31.9(3) . . . . ?
As1 C35 C36 C40 -92.2(3) . . . . ?
N1 C1 C28 As1 48.0(3) . . . . ?
N1 C1 C28 C29 -144.5(3) . . . . ?
N1 C2 C3 N2 0.2(3) . . . . ?
N1 C4 C5 C6 -177.9(2) . . . . ?
N1 C4 C5 C10 -2.1(3) . . . . ?
N1 C4 C9 C8 179.4(2) . . . . ?
N1 C4 C9 C13 4.0(3) . . . . ?
N2 C1 C28 As1 -133.4(2) . . . . ?
N2 C1 C28 C29 34.1(3) . . . . ?
N2 C16 C17 C18 -173.1(2) . . . . ?
N2 C16 C17 C22 5.8(4) . . . . ?
N2 C16 C21 C20 174.9(2) . . . . ?
N2 C16 C21 C25 -0.4(3) . . . . ?
N3 C35 C36 C37 -18.4(3) . . . . ?
N3 C35 C36 C39 -135.4(2) . . . . ?
N3 C35 C36 C40 100.6(2) . . . . ?
N3 C43 C44 C45 -178.2(2) . . . . ?
N3 C43 C44 C49 3.1(4) . . . . ?
N3 C43 C48 C47 177.9(2) . . . . ?
N3 C43 C48 C52 -4.9(4) . . . . ?
C1 N1 C2 C3 -0.1(3) . . . . ?
C1 N1 C4 C5 -96.6(3) . . . . ?
C1 N1 C4 C9 89.0(3) . . . . ?
C1 N2 C3 C2 -0.3(3) . . . . ?
C1 N2 C16 C17 -122.9(3) . . . . ?
C1 N2 C16 C21 65.0(3) . . . . ?
C1 C28 C29 C30 54.4(3) . . . . ?
C1 C28 C29 C34 -128.9(2) . . . . ?
C2 N1 C1 N2 -0.1(3) . . . . ?
C2 N1 C1 C28 178.8(2) . . . . ?
C2 N1 C4 C5 74.9(3) . . . . ?
C2 N1 C4 C9 -99.5(3) . . . . ?
C3 N2 C1 N1 0.2(3) . . . . ?
C3 N2 C1 C28 -178.7(2) . . . . ?
C3 N2 C16 C17 77.6(3) . . . . ?
C3 N2 C16 C21 -94.5(3) . . . . ?
C4 N1 C1 N2 172.2(2) . . . . ?
C4 N1 C1 C28 -8.9(4) . . . . ?
C4 N1 C2 C3 -173.0(2) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C4 C5 C10 C11 -103.7(3) . . . . ?
C4 C5 C10 C12 132.2(3) . . . . ?
C4 C9 C13 C14 76.5(3) . . . . ?
C4 C9 C13 C15 -162.0(2) . . . . ?
C5 C4 C9 C8 5.4(4) . . . . ?
C5 C4 C9 C13 -170.0(2) . . . . ?
C5 C6 C7 C8 3.7(4) . . . . ?
C6 C5 C10 C11 72.0(3) . . . . ?
C6 C5 C10 C12 -52.2(3) . . . . ?
C6 C7 C8 C9 -1.9(4) . . . . ?
C7 C8 C9 C4 -2.5(4) . . . . ?
C7 C8 C9 C13 173.0(2) . . . . ?
C8 C9 C13 C14 -98.6(3) . . . . ?
C8 C9 C13 C15 22.9(3) . . . . ?
C9 C4 C5 C6 -3.8(4) . . . . ?
C9 C4 C5 C10 172.0(2) . . . . ?
C10 C5 C6 C7 -176.8(2) . . . . ?
C16 N2 C1 N1 -161.1(2) . . . . ?
C16 N2 C1 C28 19.9(4) . . . . ?
C16 N2 C3 C2 162.6(2) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C16 C17 C22 C23 -96.0(3) . . . . ?
C16 C17 C22 C24 142.2(3) . . . . ?
C16 C21 C25 C26 87.1(3) . . . . ?
C16 C21 C25 C27 -148.7(3) . . . . ?
C17 C16 C21 C20 3.2(4) . . . . ?
C17 C16 C21 C25 -172.1(2) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C18 C17 C22 C23 82.9(3) . . . . ?
C18 C17 C22 C24 -38.8(3) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C16 -2.4(4) . . . . ?
C19 C20 C21 C25 173.1(3) . . . . ?
C20 C21 C25 C26 -88.1(3) . . . . ?
C20 C21 C25 C27 36.2(3) . . . . ?
C21 C16 C17 C18 -1.6(4) . . . . ?
C21 C16 C17 C22 177.4(2) . . . . ?
C22 C17 C18 C19 180.0(2) . . . . ?
C28 C29 C30 C31 176.4(2) . . . . ?
C28 C29 C34 C33 -177.0(2) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C29 C34 C33 -0.1(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C29 0.6(4) . . . . ?
C34 C29 C30 C31 -0.5(4) . . . . ?
C35 As1 C28 C1 -152.30(18) . . . . ?
C35 As1 C28 C29 41.2(2) . . . . ?
C35 N3 C38 C37 15.8(3) . . . . ?
C35 N3 C38 C41 134.9(2) . . . . ?
C35 N3 C38 C42 -104.2(2) . . . . ?
C35 N3 C43 C44 -93.4(3) . . . . ?
C35 N3 C43 C48 87.0(3) . . . . ?
C35 C36 C37 C38 28.2(3) . . . . ?
C36 C37 C38 N3 -26.7(3) . . . . ?
C36 C37 C38 C41 -145.9(2) . . . . ?
C36 C37 C38 C42 90.8(3) . . . . ?
C38 N3 C35 As1 -167.35(16) . . . . ?
C38 N3 C35 C36 1.8(3) . . . . ?
C38 N3 C43 C44 86.2(3) . . . . ?
C38 N3 C43 C48 -93.4(3) . . . . ?
C39 C36 C37 C38 146.2(2) . . . . ?
C40 C36 C37 C38 -92.1(3) . . . . ?
C43 N3 C35 As1 12.3(3) . . . . ?
C43 N3 C35 C36 -178.6(2) . . . . ?
C43 N3 C38 C37 -163.8(2) . . . . ?
C43 N3 C38 C41 -44.7(3) . . . . ?
C43 N3 C38 C42 76.2(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C43 C44 C49 C50 113.2(3) . . . . ?
C43 C44 C49 C51 -124.6(3) . . . . ?
C43 C48 C52 C53 -117.5(3) . . . . ?
C43 C48 C52 C54 121.1(3) . . . . ?
C44 C43 C48 C47 -1.7(4) . . . . ?
C44 C43 C48 C52 175.5(2) . . . . ?
C44 C45 C46 C47 0.5(5) . . . . ?
C45 C44 C49 C50 -65.6(3) . . . . ?
C45 C44 C49 C51 56.6(3) . . . . ?
C45 C46 C47 C48 -0.9(5) . . . . ?
C46 C47 C48 C43 1.5(4) . . . . ?
C46 C47 C48 C52 -175.9(3) . . . . ?
C47 C48 C52 C53 59.6(3) . . . . ?
C47 C48 C52 C54 -61.7(3) . . . . ?
C48 C43 C44 C45 1.4(4) . . . . ?
C48 C43 C44 C49 -177.3(2) . . . . ?
C49 C44 C45 C46 178.1(3) . . . . ?
As2 C82 C83 C84 133.3(2) . . . . ?
As2 C82 C83 C88 -43.7(3) . . . . ?
As2 C89 C90 C91 -148.3(2) . . . . ?
As2 C89 C90 C93 -30.7(3) . . . . ?
As2 C89 C90 C94 94.1(3) . . . . ?
N4 C55 C82 As2 -32.4(4) . . . . ?
N4 C55 C82 C83 158.8(3) . . . . ?
N4 C56 C57 N5 0.1(3) . . . . ?
N4 C58 C59 C60 -175.0(2) . . . . ?
N4 C58 C59 C64 2.0(3) . . . . ?
N4 C58 C63 C62 173.0(2) . . . . ?
N4 C58 C63 C67 -5.4(4) . . . . ?
N5 C55 C82 As2 146.6(2) . . . . ?
N5 C55 C82 C83 -22.2(4) . . . . ?
N5 C70 C71 C72 168.0(2) . . . . ?
N5 C70 C71 C76 -10.6(4) . . . . ?
N5 C70 C75 C74 -168.3(2) . . . . ?
N5 C70 C75 C79 7.9(3) . . . . ?
N6 C89 C90 C91 18.6(3) . . . . ?
N6 C89 C90 C93 136.2(2) . . . . ?
N6 C89 C90 C94 -99.1(2) . . . . ?
N6 C97 C98 C99 -175.1(2) . . . . ?
N6 C97 C98 C103 7.7(4) . . . . ?
N6 C97 C102 C101 175.4(2) . . . . ?
N6 C97 C102 C106 -7.5(4) . . . . ?
C55 N4 C56 C57 -0.6(3) . . . . ?
C55 N4 C58 C59 -91.9(3) . . . . ?
C55 N4 C58 C63 95.8(3) . . . . ?
C55 N5 C57 C56 0.4(3) . . . . ?
C55 N5 C70 C71 123.3(3) . . . . ?
C55 N5 C70 C75 -67.8(4) . . . . ?
C55 C82 C83 C84 -58.1(3) . . . . ?
C55 C82 C83 C88 124.9(3) . . . . ?
C56 N4 C55 N5 0.9(3) . . . . ?
C56 N4 C55 C82 -180.0(3) . . . . ?
C56 N4 C58 C59 92.7(3) . . . . ?
C56 N4 C58 C63 -79.6(3) . . . . ?
C57 N5 C55 N4 -0.8(3) . . . . ?
C57 N5 C55 C82 -179.9(2) . . . . ?
C57 N5 C70 C71 -71.5(3) . . . . ?
C57 N5 C70 C75 97.5(3) . . . . ?
C58 N4 C55 N5 -175.0(2) . . . . ?
C58 N4 C55 C82 4.2(4) . . . . ?
C58 N4 C56 C57 175.6(2) . . . . ?
C58 C59 C60 C61 2.8(4) . . . . ?
C58 C59 C64 C65 -81.8(3) . . . . ?
C58 C59 C64 C66 156.2(2) . . . . ?
C58 C63 C67 C68 98.7(3) . . . . ?
C58 C63 C67 C69 -137.5(3) . . . . ?
C59 C58 C63 C62 1.2(4) . . . . ?
C59 C58 C63 C67 -177.3(2) . . . . ?
C59 C60 C61 C62 -0.3(4) . . . . ?
C60 C59 C64 C65 95.1(3) . . . . ?
C60 C59 C64 C66 -26.9(3) . . . . ?
C60 C61 C62 C63 -1.9(4) . . . . ?
C61 C62 C63 C58 1.5(4) . . . . ?
C61 C62 C63 C67 180.0(3) . . . . ?
C62 C63 C67 C68 -79.7(3) . . . . ?
C62 C63 C67 C69 44.2(4) . . . . ?
C63 C58 C59 C60 -3.3(4) . . . . ?
C63 C58 C59 C64 173.8(2) . . . . ?
C64 C59 C60 C61 -174.3(2) . . . . ?
C70 N5 C55 N4 165.4(2) . . . . ?
C70 N5 C55 C82 -13.8(4) . . . . ?
C70 N5 C57 C56 -167.9(2) . . . . ?
C70 C71 C72 C73 0.6(4) . . . . ?
C70 C71 C76 C77 102.0(3) . . . . ?
C70 C71 C76 C78 -135.4(3) . . . . ?
C70 C75 C79 C80 -86.5(3) . . . . ?
C70 C75 C79 C81 149.6(2) . . . . ?
C71 C70 C75 C74 -0.1(4) . . . . ?
C71 C70 C75 C79 176.1(2) . . . . ?
C71 C72 C73 C74 -0.3(4) . . . . ?
C72 C71 C76 C77 -76.5(3) . . . . ?
C72 C71 C76 C78 46.1(3) . . . . ?
C72 C73 C74 C75 -0.2(4) . . . . ?
C73 C74 C75 C70 0.5(4) . . . . ?
C73 C74 C75 C79 -175.8(2) . . . . ?
C74 C75 C79 C80 89.6(3) . . . . ?
C74 C75 C79 C81 -34.3(3) . . . . ?
C75 C70 C71 C72 -0.4(4) . . . . ?
C75 C70 C71 C76 -178.9(2) . . . . ?
C76 C71 C72 C73 179.2(2) . . . . ?
C82 C83 C84 C85 -175.2(2) . . . . ?
C82 C83 C88 C87 176.0(2) . . . . ?
C83 C84 C85 C86 -0.8(4) . . . . ?
C84 C83 C88 C87 -1.0(4) . . . . ?
C84 C85 C86 C87 -0.9(4) . . . . ?
C85 C86 C87 C88 1.6(4) . . . . ?
C86 C87 C88 C83 -0.7(4) . . . . ?
C88 C83 C84 C85 1.8(4) . . . . ?
C89 N6 C92 C91 -16.3(3) . . . . ?
C89 N6 C92 C95 -134.8(2) . . . . ?
C89 N6 C92 C96 104.9(2) . . . . ?
C89 N6 C97 C98 -83.7(3) . . . . ?
C89 N6 C97 C102 99.4(3) . . . . ?
C89 C90 C91 C92 -28.6(2) . . . . ?
C90 C91 C92 N6 27.3(2) . . . . ?
C90 C91 C92 C95 146.1(2) . . . . ?
C90 C91 C92 C96 -90.8(2) . . . . ?
C92 N6 C89 As2 167.38(16) . . . . ?
C92 N6 C89 C90 -1.6(3) . . . . ?
C92 N6 C97 C98 93.3(3) . . . . ?
C92 N6 C97 C102 -83.6(3) . . . . ?
C93 C90 C91 C92 -148.3(2) . . . . ?
C94 C90 C91 C92 90.4(2) . . . . ?
C97 N6 C89 As2 -15.5(3) . . . . ?
C97 N6 C89 C90 175.5(2) . . . . ?
C97 N6 C92 C91 166.4(2) . . . . ?
C97 N6 C92 C95 47.9(3) . . . . ?
C97 N6 C92 C96 -72.4(3) . . . . ?
C97 C98 C99 C100 -1.3(4) . . . . ?
C97 C98 C103 C104 114.1(3) . . . . ?
C97 C98 C103 C105 -124.2(3) . . . . ?
C97 C102 C106 C107 -110.8(3) . . . . ?
C97 C102 C106 C108 127.5(3) . . . . ?
C98 C97 C102 C101 -1.5(4) . . . . ?
C98 C97 C102 C106 175.6(3) . . . . ?
C98 C99 C100 C101 0.5(5) . . . . ?
C99 C98 C103 C104 -63.1(3) . . . . ?
C99 C98 C103 C105 58.7(3) . . . . ?
C99 C100 C101 C102 -0.2(5) . . . . ?
C100 C101 C102 C97 0.7(4) . . . . ?
C100 C101 C102 C106 -176.6(3) . . . . ?
C101 C102 C106 C107 66.3(3) . . . . ?
C101 C102 C106 C108 -55.5(4) . . . . ?
C102 C97 C98 C99 1.7(4) . . . . ?
C102 C97 C98 C103 -175.4(3) . . . . ?
C103 C98 C99 C100 176.1(3) . . . . ?

_olex2_date_sample_data_collection 2019-08-06
_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 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.819
####################################################################### 
# 
# 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_compound2b
_database_code_depnum_ccdc_archive 'CCDC 1966690'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

# was sharma62


_audit_creation_date             2019-09-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H76 As N3'
_chemical_formula_sum            'C57 H76 As N3'
_chemical_formula_weight         878.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C57 H76 As N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.8381(6)
_cell_length_b                   11.9051(4)
_cell_length_c                   22.8999(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.668(3)
_cell_angle_gamma                90
_cell_volume                     5029.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7703
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      30.3870
_cell_measurement_theta_min      1.9270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 -2 0.0131
-5 0 2 0.0131
0 0 -1 0.0425
0 0 1 0.0425
0 5 4 0.1042
0 -5 -4 0.1042
1 -3 5 0.0836
-1 3 -5 0.0836

_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.026
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
4.9925 0.0027 -2.0155 0.0467 0.1836 0.0067
-4.9925 -0.0027 2.0155 -0.0467 -0.1836 -0.0067
-0.0015 -0.0001 -0.9966 0.0214 -0.0021 0.0231
0.0015 0.0001 0.9966 -0.0214 0.0021 -0.0231
0.0060 4.9979 3.9885 0.1277 -0.0385 -0.2946
-0.0060 -4.9979 -3.9885 -0.1277 0.0385 0.2946
1.0066 -2.9973 4.9775 -0.2343 0.0758 -0.0018
-1.0066 2.9973 -4.9775 0.2343 -0.0758 0.0018

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.156
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -31.00   1.00  111.00    --  -23.50 -57.00-120.00   61
  2  ω    -43.00  44.00   1.00  111.00    --   26.03 -57.00  90.00   87
  3  ω    -42.00  48.00   1.00  111.00    --   26.03 -38.00 -30.00   90
  4  ω     -3.00  41.00   1.00  111.00    --   26.03  77.00-150.00   44
  5  ω      6.00  70.00   1.00  111.00    --   26.03  57.00 -30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0006576000
_diffrn_orient_matrix_UB_12      0.0427012000
_diffrn_orient_matrix_UB_13      -0.0214845000
_diffrn_orient_matrix_UB_21      0.0375973000
_diffrn_orient_matrix_UB_22      -0.0093512000
_diffrn_orient_matrix_UB_23      0.0020033000
_diffrn_orient_matrix_UB_31      -0.0079681000
_diffrn_orient_matrix_UB_32      -0.0404881000
_diffrn_orient_matrix_UB_33      -0.0231279000
_diffrn_oxdiff_digest_frames     
;
01d2889a52d5cf42fa60ed8b8eb14f6e1100027e07b
;
_diffrn_oxdiff_digest_hkl        
;
01a98ea900ea86ff40297b8ca8ea476fcdc30d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10560
_reflns_number_total             15892
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         15892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.036
_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)+(0.0372P)²+2.8987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C52(H52), C55(H55)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C48(H48), C49(H49), C50(H50)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_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 0.26765(2) 0.53638(2) 0.63678(2) 0.01694(6) Uani 1 1 d . . . . .
N1 N 0.12874(9) 0.63197(15) 0.68702(8) 0.0155(4) Uani 1 1 d . . . . .
N2 N 0.11689(9) 0.48991(15) 0.74635(8) 0.0149(4) Uani 1 1 d . . . . .
N3 N 0.40036(9) 0.53068(16) 0.60349(8) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.16665(11) 0.53808(18) 0.71459(9) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.06011(11) 0.63838(19) 0.70144(10) 0.0192(5) Uani 1 1 d . . . . .
H2 H 0.025193 0.692789 0.688017 0.023 Uiso 1 1 calc R . . . .
C3 C 0.05337(11) 0.55356(19) 0.73755(10) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.013169 0.539007 0.754155 0.024 Uiso 1 1 calc R . . . .
C4 C 0.15206(11) 0.72703(18) 0.65632(9) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.19309(12) 0.81147(19) 0.68995(10) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.20182(14) 0.9121(2) 0.66114(11) 0.0271(5) Uani 1 1 d . . . . .
H6 H 0.229615 0.969167 0.682118 0.032 Uiso 1 1 calc R . . . .
C7 C 0.16977(15) 0.9286(2) 0.60174(11) 0.0296(6) Uani 1 1 d . . . . .
H7 H 0.174397 0.997452 0.583722 0.035 Uiso 1 1 calc R . . . .
C8 C 0.13122(13) 0.8434(2) 0.56946(10) 0.0254(5) Uani 1 1 d . . . . .
H8 H 0.110520 0.855140 0.529494 0.030 Uiso 1 1 calc R . . . .
C9 C 0.12244(12) 0.73936(19) 0.59549(9) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.22504(13) 0.7951(2) 0.75570(10) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.236594 0.715220 0.761979 0.028 Uiso 1 1 calc R . . . .
C11 C 0.16950(14) 0.8254(3) 0.79358(11) 0.0365(7) Uani 1 1 d . . . . .
H11A H 0.158245 0.903958 0.789297 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.189282 0.808888 0.834689 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.126146 0.782214 0.780517 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.29501(14) 0.8613(2) 0.77701(11) 0.0310(6) Uani 1 1 d . . . . .
H12A H 0.327269 0.848991 0.750110 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.317730 0.836603 0.816243 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.283967 0.939922 0.778046 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.08289(12) 0.6456(2) 0.55717(10) 0.0238(5) Uani 1 1 d . . . . .
H13 H 0.086538 0.577694 0.581767 0.029 Uiso 1 1 calc R . . . .
C14 C 0.00230(14) 0.6730(3) 0.53621(12) 0.0378(7) Uani 1 1 d . . . . .
H14A H -0.020104 0.679423 0.570170 0.057 Uiso 1 1 calc GR . . . .
H14B H -0.020766 0.613989 0.510655 0.057 Uiso 1 1 calc GR . . . .
H14C H -0.002733 0.742655 0.514665 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.11868(13) 0.6209(2) 0.50425(10) 0.0272(5) Uani 1 1 d . . . . .
H15A H 0.114637 0.685562 0.478765 0.041 Uiso 1 1 calc GR . . . .
H15B H 0.094933 0.558123 0.482202 0.041 Uiso 1 1 calc GR . . . .
H15C H 0.168939 0.603366 0.518566 0.041 Uiso 1 1 calc GR . . . .
C16 C 0.12001(10) 0.38160(18) 0.77425(9) 0.0148(4) Uani 1 1 d . . . . .
C17 C 0.12615(11) 0.37612(19) 0.83634(9) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.12974(12) 0.2694(2) 0.86239(10) 0.0229(5) Uani 1 1 d . . . . .
H18 H 0.133426 0.263145 0.903377 0.027 Uiso 1 1 calc R . . . .
C19 C 0.12792(12) 0.1733(2) 0.82859(11) 0.0243(5) Uani 1 1 d . . . . .
H19 H 0.132524 0.103337 0.847027 0.029 Uiso 1 1 calc R . . . .
C20 C 0.11926(12) 0.1807(2) 0.76733(11) 0.0235(5) Uani 1 1 d . . . . .
H20 H 0.117303 0.115227 0.744893 0.028 Uiso 1 1 calc R . . . .
C21 C 0.11341(11) 0.28457(19) 0.73852(10) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.12697(14) 0.4798(2) 0.87456(10) 0.0264(5) Uani 1 1 d . . . . .
H22 H 0.133074 0.545225 0.850091 0.032 Uiso 1 1 calc R . . . .
C23 C 0.05441(15) 0.4926(3) 0.89467(12) 0.0391(7) Uani 1 1 d . . . . .
H23A H 0.015399 0.490323 0.860458 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.053585 0.563144 0.914841 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.048881 0.432400 0.921274 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.18897(15) 0.4802(3) 0.92927(11) 0.0398(7) Uani 1 1 d . . . . .
H24A H 0.181782 0.420767 0.955789 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.189834 0.551025 0.949469 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.234194 0.469181 0.916863 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.09661(12) 0.2939(2) 0.67085(10) 0.0219(5) Uani 1 1 d . . . . .
H25 H 0.124240 0.357339 0.659697 0.026 Uiso 1 1 calc R . . . .
C26 C 0.01547(13) 0.3189(2) 0.64870(11) 0.0332(6) Uani 1 1 d . . . . .
H26A H -0.012741 0.259038 0.660558 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.005136 0.324861 0.606017 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.003401 0.388232 0.665721 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.11682(13) 0.1890(2) 0.63925(11) 0.0294(6) Uani 1 1 d . . . . .
H27A H 0.166156 0.168826 0.655668 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.111617 0.204238 0.597431 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.085382 0.128241 0.644823 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.23351(11) 0.49854(18) 0.70909(9) 0.0152(4) Uani 1 1 d . . . . .
C29 C 0.26574(11) 0.40002(19) 0.74439(9) 0.0169(4) Uani 1 1 d . . . . .
C30 C 0.28478(12) 0.4035(2) 0.80620(10) 0.0218(5) Uani 1 1 d . . . . .
H30 H 0.276773 0.468747 0.826227 0.026 Uiso 1 1 calc R . . . .
C31 C 0.31576(12) 0.3103(2) 0.83868(11) 0.0282(6) Uani 1 1 d . . . . .
H31 H 0.328132 0.314022 0.880063 0.034 Uiso 1 1 calc R . . . .
C32 C 0.32817(12) 0.2127(2) 0.80981(12) 0.0287(6) Uani 1 1 d . . . . .
H32 H 0.347978 0.150322 0.831627 0.034 Uiso 1 1 calc R . . . .
C33 C 0.31091(12) 0.2083(2) 0.74815(11) 0.0251(5) Uani 1 1 d . . . . .
H33 H 0.319971 0.143286 0.728347 0.030 Uiso 1 1 calc R . . . .
C34 C 0.28030(11) 0.30028(19) 0.71616(10) 0.0199(5) Uani 1 1 d . . . . .
H34 H 0.268969 0.296273 0.674757 0.024 Uiso 1 1 calc R . . . .
C35 C 0.36846(11) 0.53058(18) 0.65262(9) 0.0158(4) Uani 1 1 d . . . . .
C36 C 0.42966(11) 0.53464(18) 0.70868(9) 0.0161(4) Uani 1 1 d . . . . .
C37 C 0.49540(12) 0.5708(2) 0.68221(10) 0.0208(5) Uani 1 1 d . . . . .
H37A H 0.500621 0.651887 0.683788 0.025 Uiso 1 1 calc R . . . .
H37B H 0.539527 0.537504 0.704728 0.025 Uiso 1 1 calc R . . . .
C38 C 0.48152(11) 0.5302(2) 0.61736(9) 0.0196(4) Uani 1 1 d . . . . .
C39 C 0.41146(12) 0.62160(19) 0.75279(10) 0.0219(5) Uani 1 1 d . . . . .
H39A H 0.405427 0.694544 0.733560 0.026 Uiso 1 1 calc R . . . .
H39B H 0.365796 0.601516 0.763414 0.026 Uiso 1 1 calc R . . . .
C40 C 0.47017(14) 0.6299(2) 0.80972(11) 0.0306(6) Uani 1 1 d . . . . .
H40A H 0.514700 0.657472 0.799757 0.037 Uiso 1 1 calc R . . . .
H40B H 0.455042 0.683220 0.836815 0.037 Uiso 1 1 calc R . . . .
C41 C 0.48425(15) 0.5163(2) 0.84049(11) 0.0322(6) Uani 1 1 d . . . . .
H41A H 0.523611 0.523241 0.874884 0.039 Uiso 1 1 calc R . . . .
H41B H 0.441298 0.492463 0.854402 0.039 Uiso 1 1 calc R . . . .
C42 C 0.50374(13) 0.4283(2) 0.79814(10) 0.0263(5) Uani 1 1 d . . . . .
H42A H 0.509421 0.355805 0.817849 0.032 Uiso 1 1 calc R . . . .
H42B H 0.549520 0.447949 0.787593 0.032 Uiso 1 1 calc R . . . .
C43 C 0.44444(11) 0.42062(18) 0.74129(9) 0.0176(4) Uani 1 1 d . . . . .
H43A H 0.399982 0.393913 0.751737 0.021 Uiso 1 1 calc R . . . .
H43B H 0.458988 0.366191 0.714447 0.021 Uiso 1 1 calc R . . . .
C44 C 0.51016(13) 0.4121(2) 0.60983(11) 0.0277(5) Uani 1 1 d . . . . .
H44A H 0.487230 0.359531 0.631899 0.041 Uiso 1 1 calc GR . . . .
H44B H 0.561637 0.410477 0.624489 0.041 Uiso 1 1 calc GR . . . .
H44C H 0.499616 0.392002 0.568371 0.041 Uiso 1 1 calc GR . . . .
C45 C 0.51500(13) 0.6077(2) 0.57731(10) 0.0279(5) Uani 1 1 d . . . . .
H45A H 0.492469 0.594472 0.536395 0.042 Uiso 1 1 calc GR . . . .
H45B H 0.566018 0.592834 0.582907 0.042 Uiso 1 1 calc GR . . . .
H45C H 0.507584 0.684452 0.587387 0.042 Uiso 1 1 calc GR . . . .
C46 C 0.35899(11) 0.5251(2) 0.54342(9) 0.0185(4) Uani 1 1 d . . . . .
C47 C 0.34492(12) 0.6255(2) 0.51056(10) 0.0231(5) Uani 1 1 d . . . . .
C48 C 0.30746(13) 0.6181(2) 0.45165(11) 0.0296(6) Uani 1 1 d . . . . .
H48 H 0.298290 0.683335 0.429007 0.035 Uiso 1 1 calc R . . . .
C49 C 0.28362(13) 0.5165(2) 0.42610(11) 0.0313(6) Uani 1 1 d . . . . .
H49 H 0.259707 0.513351 0.386410 0.038 Uiso 1 1 calc R . . . .
C50 C 0.29535(13) 0.4196(2) 0.45957(10) 0.0272(5) Uani 1 1 d . . . . .
H50 H 0.277984 0.351694 0.442246 0.033 Uiso 1 1 calc R . . . .
C51 C 0.33258(12) 0.4207(2) 0.51870(10) 0.0218(5) Uani 1 1 d . . . . .
C52 C 0.36531(14) 0.7410(2) 0.53705(11) 0.0280(5) Uani 1 1 d . . . . .
H52 H 0.398263 0.730139 0.575613 0.034 Uiso 1 1 calc R . . . .
C53 C 0.29847(15) 0.8030(2) 0.54849(13) 0.0387(7) Uani 1 1 d . . . . .
H53A H 0.312599 0.875049 0.565789 0.058 Uiso 1 1 calc GR . . . .
H53B H 0.276270 0.759874 0.575387 0.058 Uiso 1 1 calc GR . . . .
H53C H 0.264529 0.812920 0.511495 0.058 Uiso 1 1 calc GR . . . .
C54 C 0.40452(16) 0.8144(2) 0.49846(13) 0.0381(7) Uani 1 1 d . . . . .
H54A H 0.446086 0.774881 0.490729 0.057 Uiso 1 1 calc GR . . . .
H54B H 0.419827 0.883110 0.519119 0.057 Uiso 1 1 calc GR . . . .
H54C H 0.372180 0.831001 0.461401 0.057 Uiso 1 1 calc GR . . . .
C55 C 0.33850(13) 0.3109(2) 0.55351(10) 0.0246(5) Uani 1 1 d . . . . .
H55 H 0.362183 0.326415 0.594900 0.030 Uiso 1 1 calc R . . . .
C56 C 0.26275(15) 0.2632(2) 0.55321(11) 0.0334(6) Uani 1 1 d . . . . .
H56A H 0.240040 0.242681 0.513260 0.050 Uiso 1 1 calc GR . . . .
H56B H 0.233915 0.319103 0.567772 0.050 Uiso 1 1 calc GR . . . .
H56C H 0.266888 0.198145 0.578411 0.050 Uiso 1 1 calc GR . . . .
C57 C 0.38319(16) 0.2223(2) 0.52843(12) 0.0349(6) Uani 1 1 d . . . . .
H57A H 0.359379 0.203185 0.488539 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.387701 0.156328 0.553021 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.430508 0.251817 0.528005 0.052 Uiso 1 1 calc GR . . . .


_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 C28 1.947(2) . ?
As1 C35 1.861(2) . ?
N1 C1 1.406(3) . ?
N1 C2 1.400(3) . ?
N1 C4 1.447(3) . ?
N2 C1 1.419(3) . ?
N2 C3 1.396(3) . ?
N2 C16 1.435(3) . ?
N3 C35 1.379(3) . ?
N3 C38 1.497(3) . ?
N3 C46 1.439(3) . ?
C1 C28 1.374(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.327(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.393(3) . ?
C5 C10 1.517(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(3) . ?
C9 C13 1.518(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.531(3) . ?
C10 C12 1.528(3) . ?
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 H13 0.9800 . ?
C13 C14 1.532(3) . ?
C13 C15 1.530(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.405(3) . ?
C16 C21 1.406(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.511(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(3) . ?
C21 C25 1.522(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.536(4) . ?
C22 C24 1.530(3) . ?
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 H25 0.9800 . ?
C25 C26 1.539(3) . ?
C25 C27 1.529(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.483(3) . ?
C29 C30 1.389(3) . ?
C29 C34 1.405(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.543(3) . ?
C36 C37 1.546(3) . ?
C36 C39 1.533(3) . ?
C36 C43 1.547(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.533(3) . ?
C38 C44 1.529(3) . ?
C38 C45 1.524(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.533(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.523(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.522(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.537(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
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 C47 1.409(3) . ?
C46 C51 1.414(3) . ?
C47 C48 1.393(3) . ?
C47 C52 1.520(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.378(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.393(3) . ?
C51 C55 1.523(3) . ?
C52 H52 0.9800 . ?
C52 C53 1.527(3) . ?
C52 C54 1.534(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9800 . ?
C55 C56 1.534(3) . ?
C55 C57 1.532(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 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
C35 As1 C28 108.98(9) . . ?
C1 N1 C4 131.59(17) . . ?
C2 N1 C1 110.31(17) . . ?
C2 N1 C4 117.23(17) . . ?
C1 N2 C16 128.30(17) . . ?
C3 N2 C1 110.02(17) . . ?
C3 N2 C16 120.59(17) . . ?
C35 N3 C38 114.95(16) . . ?
C35 N3 C46 122.62(17) . . ?
C46 N3 C38 122.34(17) . . ?
N1 C1 N2 102.91(16) . . ?
C28 C1 N1 128.54(19) . . ?
C28 C1 N2 128.43(19) . . ?
N1 C2 H2 125.8 . . ?
C3 C2 N1 108.34(19) . . ?
C3 C2 H2 125.8 . . ?
N2 C3 H3 125.8 . . ?
C2 C3 N2 108.41(19) . . ?
C2 C3 H3 125.8 . . ?
C5 C4 N1 118.84(19) . . ?
C9 C4 N1 117.82(19) . . ?
C9 C4 C5 122.5(2) . . ?
C4 C5 C10 121.2(2) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 C10 121.3(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(2) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C13 123.3(2) . . ?
C8 C9 C4 117.3(2) . . ?
C8 C9 C13 119.4(2) . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C11 110.7(2) . . ?
C5 C10 C12 113.2(2) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.0(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 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 111.4(2) . . ?
C9 C13 C15 110.9(2) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 111.12(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.68(19) . . ?
C17 C16 C21 122.0(2) . . ?
C21 C16 N2 119.22(18) . . ?
C16 C17 C22 122.5(2) . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C22 120.1(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 120.5(2) . . ?
C20 C21 C16 117.6(2) . . ?
C20 C21 C25 121.8(2) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 110.5(2) . . ?
C17 C22 C24 113.2(2) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 109.4(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 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 109.75(19) . . ?
C21 C25 C27 113.7(2) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 109.11(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 As1 117.74(15) . . ?
C1 C28 C29 120.19(19) . . ?
C29 C28 As1 118.52(15) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 C34 117.4(2) . . ?
C34 C29 C28 120.93(19) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.1 . . ?
C33 C34 C29 121.8(2) . . ?
C33 C34 H34 119.1 . . ?
N3 C35 As1 115.91(14) . . ?
N3 C35 C36 107.65(16) . . ?
C36 C35 As1 136.24(15) . . ?
C35 C36 C37 101.86(16) . . ?
C35 C36 C43 113.91(17) . . ?
C37 C36 C43 110.70(17) . . ?
C39 C36 C35 109.89(17) . . ?
C39 C36 C37 111.95(18) . . ?
C39 C36 C43 108.47(17) . . ?
C36 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.38(17) . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
N3 C38 C37 99.85(16) . . ?
N3 C38 C44 110.37(19) . . ?
N3 C38 C45 113.52(18) . . ?
C44 C38 C37 113.86(19) . . ?
C45 C38 C37 112.5(2) . . ?
C45 C38 C44 106.87(19) . . ?
C36 C39 H39A 109.1 . . ?
C36 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C36 112.64(19) . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 C39 111.4(2) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.0(2) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 C43 110.7(2) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C36 C43 H43A 109.1 . . ?
C36 C43 H43B 109.1 . . ?
C42 C43 C36 112.68(18) . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N3 118.6(2) . . ?
C47 C46 C51 121.3(2) . . ?
C51 C46 N3 120.2(2) . . ?
C46 C47 C52 123.3(2) . . ?
C48 C47 C46 117.9(2) . . ?
C48 C47 C52 118.8(2) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(2) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.7(2) . . ?
C51 C50 H50 119.2 . . ?
C46 C51 C55 124.21(19) . . ?
C50 C51 C46 117.7(2) . . ?
C50 C51 C55 118.0(2) . . ?
C47 C52 H52 107.6 . . ?
C47 C52 C53 110.8(2) . . ?
C47 C52 C54 113.4(2) . . ?
C53 C52 H52 107.6 . . ?
C53 C52 C54 109.5(2) . . ?
C54 C52 H52 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55 108.4 . . ?
C51 C55 C56 110.2(2) . . ?
C51 C55 C57 112.5(2) . . ?
C56 C55 H55 108.4 . . ?
C57 C55 H55 108.4 . . ?
C57 C55 C56 109.0(2) . . ?
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 . . ?

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 C28 C29 C30 137.10(18) . . . . ?
As1 C28 C29 C34 -40.9(3) . . . . ?
As1 C35 C36 C37 -158.88(19) . . . . ?
As1 C35 C36 C39 -40.1(3) . . . . ?
As1 C35 C36 C43 81.9(3) . . . . ?
N1 C1 C28 As1 -24.3(3) . . . . ?
N1 C1 C28 C29 177.3(2) . . . . ?
N1 C2 C3 N2 -0.9(3) . . . . ?
N1 C4 C5 C6 -166.8(2) . . . . ?
N1 C4 C5 C10 11.5(3) . . . . ?
N1 C4 C9 C8 165.07(19) . . . . ?
N1 C4 C9 C13 -15.8(3) . . . . ?
N2 C1 C28 As1 151.04(17) . . . . ?
N2 C1 C28 C29 -7.4(3) . . . . ?
N2 C16 C17 C18 -179.43(18) . . . . ?
N2 C16 C17 C22 2.2(3) . . . . ?
N2 C16 C21 C20 177.79(18) . . . . ?
N2 C16 C21 C25 -5.3(3) . . . . ?
N3 C35 C36 C37 15.5(2) . . . . ?
N3 C35 C36 C39 134.37(19) . . . . ?
N3 C35 C36 C43 -103.7(2) . . . . ?
N3 C46 C47 C48 177.34(19) . . . . ?
N3 C46 C47 C52 -5.7(3) . . . . ?
N3 C46 C51 C50 -177.48(19) . . . . ?
N3 C46 C51 C55 6.1(3) . . . . ?
C1 N1 C2 C3 0.8(2) . . . . ?
C1 N1 C4 C5 -74.9(3) . . . . ?
C1 N1 C4 C9 115.5(2) . . . . ?
C1 N2 C3 C2 0.7(2) . . . . ?
C1 N2 C16 C17 117.0(2) . . . . ?
C1 N2 C16 C21 -66.0(3) . . . . ?
C1 C28 C29 C30 -64.6(3) . . . . ?
C1 C28 C29 C34 117.4(2) . . . . ?
C2 N1 C1 N2 -0.4(2) . . . . ?
C2 N1 C1 C28 175.9(2) . . . . ?
C2 N1 C4 C5 93.2(2) . . . . ?
C2 N1 C4 C9 -76.3(3) . . . . ?
C3 N2 C1 N1 -0.2(2) . . . . ?
C3 N2 C1 C28 -176.5(2) . . . . ?
C3 N2 C16 C17 -76.2(2) . . . . ?
C3 N2 C16 C21 100.8(2) . . . . ?
C4 N1 C1 N2 168.4(2) . . . . ?
C4 N1 C1 C28 -15.3(4) . . . . ?
C4 N1 C2 C3 -169.76(19) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C4 C5 C10 C11 -85.2(3) . . . . ?
C4 C5 C10 C12 150.8(2) . . . . ?
C4 C9 C13 C14 113.0(2) . . . . ?
C4 C9 C13 C15 -122.7(2) . . . . ?
C5 C4 C9 C8 -4.1(3) . . . . ?
C5 C4 C9 C13 175.0(2) . . . . ?
C5 C6 C7 C8 -2.8(4) . . . . ?
C6 C5 C10 C11 93.1(3) . . . . ?
C6 C5 C10 C12 -31.0(3) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C4 2.5(3) . . . . ?
C7 C8 C9 C13 -176.7(2) . . . . ?
C8 C9 C13 C14 -67.9(3) . . . . ?
C8 C9 C13 C15 56.4(3) . . . . ?
C9 C4 C5 C6 2.2(3) . . . . ?
C9 C4 C5 C10 -179.4(2) . . . . ?
C10 C5 C6 C7 -177.0(2) . . . . ?
C16 N2 C1 N1 167.72(19) . . . . ?
C16 N2 C1 C28 -8.5(3) . . . . ?
C16 N2 C3 C2 -168.28(19) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C16 C17 C22 C23 105.8(2) . . . . ?
C16 C17 C22 C24 -131.1(2) . . . . ?
C16 C21 C25 C26 -77.6(3) . . . . ?
C16 C21 C25 C27 159.85(19) . . . . ?
C17 C16 C21 C20 -5.3(3) . . . . ?
C17 C16 C21 C25 171.63(19) . . . . ?
C17 C18 C19 C20 -2.8(3) . . . . ?
C18 C17 C22 C23 -72.6(3) . . . . ?
C18 C17 C22 C24 50.5(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C16 2.9(3) . . . . ?
C19 C20 C21 C25 -174.0(2) . . . . ?
C20 C21 C25 C26 99.2(2) . . . . ?
C20 C21 C25 C27 -23.4(3) . . . . ?
C21 C16 C17 C18 3.6(3) . . . . ?
C21 C16 C17 C22 -174.8(2) . . . . ?
C22 C17 C18 C19 178.9(2) . . . . ?
C28 As1 C35 N3 166.15(16) . . . . ?
C28 As1 C35 C36 -19.8(2) . . . . ?
C28 C29 C30 C31 -179.3(2) . . . . ?
C28 C29 C34 C33 179.3(2) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C29 C34 C33 1.3(3) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C32 C33 C34 C29 0.0(3) . . . . ?
C34 C29 C30 C31 -1.3(3) . . . . ?
C35 N3 C38 C37 -18.9(2) . . . . ?
C35 N3 C38 C44 101.3(2) . . . . ?
C35 N3 C38 C45 -138.8(2) . . . . ?
C35 N3 C46 C47 98.8(2) . . . . ?
C35 N3 C46 C51 -80.4(3) . . . . ?
C35 C36 C37 C38 -27.4(2) . . . . ?
C35 C36 C39 C40 179.94(18) . . . . ?
C35 C36 C43 C42 -177.93(18) . . . . ?
C36 C37 C38 N3 27.8(2) . . . . ?
C36 C37 C38 C44 -89.7(2) . . . . ?
C36 C37 C38 C45 148.52(19) . . . . ?
C36 C39 C40 C41 -56.4(3) . . . . ?
C37 C36 C39 C40 -67.6(2) . . . . ?
C37 C36 C43 C42 68.0(2) . . . . ?
C38 N3 C35 As1 177.87(15) . . . . ?
C38 N3 C35 C36 2.2(2) . . . . ?
C38 N3 C46 C47 -84.9(3) . . . . ?
C38 N3 C46 C51 95.8(2) . . . . ?
C39 C36 C37 C38 -144.72(19) . . . . ?
C39 C36 C43 C42 -55.2(2) . . . . ?
C39 C40 C41 C42 55.6(3) . . . . ?
C40 C41 C42 C43 -55.6(3) . . . . ?
C41 C42 C43 C36 56.6(3) . . . . ?
C43 C36 C37 C38 94.1(2) . . . . ?
C43 C36 C39 C40 54.8(2) . . . . ?
C46 N3 C35 As1 -5.6(3) . . . . ?
C46 N3 C35 C36 178.70(19) . . . . ?
C46 N3 C38 C37 164.6(2) . . . . ?
C46 N3 C38 C44 -75.3(3) . . . . ?
C46 N3 C38 C45 44.7(3) . . . . ?
C46 C47 C48 C49 1.0(3) . . . . ?
C46 C47 C52 C53 -104.5(3) . . . . ?
C46 C47 C52 C54 131.9(2) . . . . ?
C46 C51 C55 C56 119.7(2) . . . . ?
C46 C51 C55 C57 -118.5(2) . . . . ?
C47 C46 C51 C50 3.3(3) . . . . ?
C47 C46 C51 C55 -173.1(2) . . . . ?
C47 C48 C49 C50 1.5(4) . . . . ?
C48 C47 C52 C53 72.4(3) . . . . ?
C48 C47 C52 C54 -51.2(3) . . . . ?
C48 C49 C50 C51 -1.6(4) . . . . ?
C49 C50 C51 C46 -0.7(3) . . . . ?
C49 C50 C51 C55 175.9(2) . . . . ?
C50 C51 C55 C56 -56.7(3) . . . . ?
C50 C51 C55 C57 65.1(3) . . . . ?
C51 C46 C47 C48 -3.4(3) . . . . ?
C51 C46 C47 C52 173.5(2) . . . . ?
C52 C47 C48 C49 -176.1(2) . . . . ?

_olex2_date_sample_data_collection 2019-09-23
_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 1.104
_oxdiff_exptl_absorpt_empirical_full_min 0.914
####################################################################### 
# 
# 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_compound4b
_database_code_depnum_ccdc_archive 'CCDC 1966694'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

# was sharma39



_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H76 As N3, 2(Cl4 Ga)'
_chemical_formula_sum            'C57 H76 As Cl8 Ga2 N3'
_chemical_formula_weight         1301.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H72 As F2 Ga2 N2 Cl4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.7117(5)
_cell_length_b                   24.2939(7)
_cell_length_c                   24.8610(8)
_cell_angle_alpha                100.452(2)
_cell_angle_beta                 98.045(3)
_cell_angle_gamma                98.408(3)
_cell_volume                     7937.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13698
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      24.2980
_cell_measurement_theta_min      1.7510
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0214
0 0 -1 0.0214
0 1 0 0.0493
0 -1 0 0.0493
5 -4 -3 0.0588
-5 4 3 0.0588

_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.043
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
0.0057 0.0032 0.9974 -0.0015 -0.0027 0.0293
-0.0057 -0.0032 -0.9974 0.0015 0.0027 -0.0293
-0.0012 1.0001 -0.0041 -0.0114 0.0267 0.0081
0.0012 -1.0001 0.0041 0.0114 -0.0267 -0.0081
4.9892 -3.9690 -3.0868 0.2725 0.0287 -0.0518
-4.9892 3.9690 3.0868 -0.2725 -0.0287 0.0518

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            97309
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.524
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  99.00   1.00   55.50    --   26.03   0.00-120.00  146
  2  ω    -43.00  47.00   1.00   55.50    --   26.03 -57.00-150.00   90
  3  ω    -15.00  68.00   1.00   55.50    --   26.03 -99.00  60.00   83
  4  ω      6.00  95.00   1.00   55.50    --   26.03  57.00   0.00   89
  5  ω      1.00  98.00   1.00   55.50    --   26.03  38.00 -90.00   97
  6  ω     -4.00  42.00   1.00   55.50    --   26.03  77.00-180.00   46
  7  ω      6.00  95.00   1.00   55.50    --   26.03  57.00  90.00   89
  8  ω     -4.00  42.00   1.00   55.50    --   26.03  77.00 -60.00   46
  9  ω    -15.00  28.00   1.00   55.50    --   26.03 -99.00 -60.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0444936000
_diffrn_orient_matrix_UB_12      -0.0113967000
_diffrn_orient_matrix_UB_13      -0.0017235000
_diffrn_orient_matrix_UB_21      0.0251601000
_diffrn_orient_matrix_UB_22      0.0266751000
_diffrn_orient_matrix_UB_23      -0.0029340000
_diffrn_orient_matrix_UB_31      0.0142890000
_diffrn_orient_matrix_UB_32      0.0082624000
_diffrn_orient_matrix_UB_33      0.0292490000
_diffrn_oxdiff_digest_frames     
;
011700a3cad12e076606fc4cc3b941148b000276cfc
;
_diffrn_oxdiff_digest_hkl        
;
019dad25ea5d368dfc5d5b88c1d0edde42ea54
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19032
_reflns_number_total             29076
_reflns_odcompleteness_completeness 99.94
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1344
_refine_ls_number_reflns         29076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0498
_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)+(0.0599P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          
;
A solvent mask was calculated and 594 electrons were found in a volume of 2443Å^3 in 2 voids. 
This is consistent with the presence of 
2.5[C6H5F], 0.5[C6H5F] per formula unit which account for 600.0 electrons.
Disorder of one GaCl4 over two sites (55:45).
;
_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. Others
 Sof(Ga4B)=Sof(Cl17)=Sof(Cl18)=Sof(Cl19)=1-FVAR(1)
 Sof(Ga4)=Sof(Cl14)=Sof(Cl15)=Sof(Cl16)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C52(H52), C55(H55), C67(H67),
 C70(H70), C79(H79), C82(H82), C109(H109), C112(H112)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C94(H94A,H94B), C96(H96A,H96B), C97(H97A,H97B),
 C98(H98A,H98B), C99(H99A,H99B), C100(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C48(H48), C49(H49), C50(H50),
  C59(H59), C60(H60), C63(H63), C64(H64), C65(H65), C75(H75), C76(H76),
 C77(H77), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C105(H105),
 C106(H106), C107(H107)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C101(H10C,H10D,H10E), C102(H10F,H10G,H10H), C110(H11D,H11E,H11F), C111(H11G,
 H11H,H11I), C113(H11J,H11K,H11L), C114(H11M,H11N,H11O)
;
_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 0.63604(3) 0.39594(2) 0.25230(2) 0.02677(10) Uani 1 1 d . . . . .
N1 N 0.4111(2) 0.37048(12) 0.15906(12) 0.0239(7) Uani 1 1 d . . . . .
N2 N 0.4249(2) 0.28298(12) 0.16173(12) 0.0240(7) Uani 1 1 d . . . . .
N3 N 0.8508(2) 0.40123(12) 0.27890(12) 0.0245(7) Uani 1 1 d . . . . .
C1 C 0.4776(3) 0.33589(15) 0.16947(15) 0.0236(9) Uani 1 1 d . . . . .
C2 C 0.3156(3) 0.33765(16) 0.14270(16) 0.0312(10) Uani 1 1 d . . . . .
H2 H 0.256416 0.350540 0.132631 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3257(3) 0.28373(16) 0.14433(16) 0.0318(10) Uani 1 1 d . . . . .
H3 H 0.274338 0.252334 0.135225 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4323(3) 0.43257(15) 0.16683(16) 0.0269(9) Uani 1 1 d . . . . .
C5 C 0.4282(3) 0.46421(16) 0.21937(16) 0.0300(9) Uani 1 1 d . . . . .
C6 C 0.4525(3) 0.52343(16) 0.22694(17) 0.0323(10) Uani 1 1 d . . . . .
H6 H 0.451468 0.546259 0.261118 0.039 Uiso 1 1 calc R . . . .
C7 C 0.4786(3) 0.54849(16) 0.18304(17) 0.0332(10) Uani 1 1 d . . . . .
H7 H 0.496659 0.587797 0.188811 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4779(3) 0.51586(16) 0.13198(17) 0.0314(10) Uani 1 1 d . . . . .
H8 H 0.494204 0.533611 0.103485 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4533(3) 0.45628(16) 0.12135(16) 0.0294(9) Uani 1 1 d . . . . .
C10 C 0.3941(3) 0.43802(17) 0.26612(16) 0.0367(10) Uani 1 1 d . . . . .
H10 H 0.415991 0.401133 0.263344 0.044 Uiso 1 1 calc R . . . .
C11 C 0.2802(3) 0.42693(19) 0.26042(19) 0.0490(13) Uani 1 1 d . . . . .
H11A H 0.256077 0.462240 0.261934 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.261329 0.409830 0.290204 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.251659 0.401750 0.225555 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.4398(4) 0.47352(19) 0.32419(17) 0.0516(13) Uani 1 1 d . . . . .
H12A H 0.509343 0.487710 0.325227 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.433429 0.450174 0.351231 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.405346 0.504876 0.332425 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.4443(3) 0.42201(16) 0.06332(15) 0.0291(9) Uani 1 1 d . . . . .
H13 H 0.436952 0.381754 0.065408 0.035 Uiso 1 1 calc R . . . .
C14 C 0.3497(3) 0.43042(18) 0.02722(16) 0.0391(11) Uani 1 1 d . . . . .
H14A H 0.291949 0.416765 0.042011 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.345220 0.409639 -0.010029 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.352714 0.470117 0.027070 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.5376(3) 0.43678(18) 0.03694(17) 0.0390(11) Uani 1 1 d . . . . .
H15A H 0.541741 0.474663 0.030197 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.532551 0.410377 0.002473 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.596494 0.434496 0.061734 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.4666(3) 0.23539(15) 0.17734(16) 0.0267(9) Uani 1 1 d . . . . .
C17 C 0.4843(3) 0.19278(16) 0.13634(17) 0.0308(10) Uani 1 1 d . . . . .
C18 C 0.5282(3) 0.14933(16) 0.15399(18) 0.0359(10) Uani 1 1 d . . . . .
H18 H 0.541629 0.120062 0.127866 0.043 Uiso 1 1 calc R . . . .
C19 C 0.5521(3) 0.14938(17) 0.20996(19) 0.0394(11) Uani 1 1 d . . . . .
H19 H 0.583691 0.120907 0.220999 0.047 Uiso 1 1 calc R . . . .
C20 C 0.5300(3) 0.19055(17) 0.24923(17) 0.0351(10) Uani 1 1 d . . . . .
H20 H 0.545220 0.189067 0.286527 0.042 Uiso 1 1 calc R . . . .
C21 C 0.4850(3) 0.23476(16) 0.23452(17) 0.0315(10) Uani 1 1 d . . . . .
C22 C 0.4567(3) 0.19145(16) 0.07426(16) 0.0313(10) Uani 1 1 d . . . . .
H22 H 0.450637 0.230168 0.069903 0.038 Uiso 1 1 calc R . . . .
C23 C 0.3549(3) 0.15324(18) 0.05068(17) 0.0376(11) Uani 1 1 d . . . . .
H23A H 0.359222 0.114824 0.053793 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.336397 0.154660 0.012325 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.305400 0.166297 0.071139 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.5361(3) 0.17186(18) 0.04064(18) 0.0424(11) Uani 1 1 d . . . . .
H24A H 0.601324 0.191792 0.059082 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.522953 0.179877 0.004164 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.533652 0.131719 0.037745 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.4530(3) 0.27757(17) 0.27786(16) 0.0368(11) Uani 1 1 d . . . . .
H25 H 0.449655 0.312087 0.263006 0.044 Uiso 1 1 calc R . . . .
C26 C 0.3480(4) 0.2550(2) 0.28696(19) 0.0542(14) Uani 1 1 d . . . . .
H26A H 0.302803 0.246081 0.252176 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.326197 0.283450 0.312425 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.348951 0.221368 0.302015 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.5279(4) 0.29454(19) 0.33352(17) 0.0552(14) Uani 1 1 d . . . . .
H27A H 0.525628 0.262925 0.351813 0.083 Uiso 1 1 calc GR . . . .
H27B H 0.510148 0.326216 0.356896 0.083 Uiso 1 1 calc GR . . . .
H27C H 0.594357 0.304983 0.326249 0.083 Uiso 1 1 calc GR . . . .
C28 C 0.5863(3) 0.35086(15) 0.18397(15) 0.0250(9) Uani 1 1 d . . . . .
C29 C 0.6428(3) 0.32473(15) 0.14371(15) 0.0247(9) Uani 1 1 d . . . . .
C30 C 0.6162(3) 0.32288(15) 0.08678(15) 0.0295(9) Uani 1 1 d . . . . .
H30 H 0.557163 0.334216 0.073416 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6787(3) 0.30393(17) 0.05011(16) 0.0345(10) Uani 1 1 d . . . . .
H31 H 0.663118 0.304527 0.012618 0.041 Uiso 1 1 calc R . . . .
C32 C 0.7636(3) 0.28437(17) 0.06972(18) 0.0381(11) Uani 1 1 d . . . . .
H32 H 0.805149 0.272154 0.045233 0.046 Uiso 1 1 calc R . . . .
C33 C 0.7876(3) 0.28265(17) 0.12504(17) 0.0348(10) Uani 1 1 d . . . . .
H33 H 0.843469 0.267932 0.137559 0.042 Uiso 1 1 calc R . . . .
C34 C 0.7279(3) 0.30301(16) 0.16169(16) 0.0311(10) Uani 1 1 d . . . . .
H34 H 0.744647 0.302273 0.199091 0.037 Uiso 1 1 calc R . . . .
C35 C 0.7810(3) 0.41662(15) 0.24783(14) 0.0238(9) Uani 1 1 d . . . . .
C36 C 0.8176(3) 0.46401(16) 0.21970(15) 0.0277(9) Uani 1 1 d . . . . .
C37 C 0.9282(3) 0.48054(16) 0.24839(15) 0.0288(9) Uani 1 1 d . . . . .
H37A H 0.970595 0.489446 0.221908 0.035 Uiso 1 1 calc R . . . .
H37B H 0.936809 0.513653 0.278174 0.035 Uiso 1 1 calc R . . . .
C38 C 0.9560(3) 0.42959(16) 0.27156(15) 0.0286(9) Uani 1 1 d . . . . .
C39 C 0.8025(3) 0.44538(16) 0.15540(14) 0.0292(9) Uani 1 1 d . . . . .
H39A H 0.839069 0.414745 0.145716 0.035 Uiso 1 1 calc R . . . .
H39B H 0.732096 0.431075 0.141013 0.035 Uiso 1 1 calc R . . . .
C40 C 0.8386(3) 0.49462(17) 0.12842(17) 0.0380(11) Uani 1 1 d . . . . .
H40A H 0.824852 0.481960 0.088371 0.046 Uiso 1 1 calc R . . . .
H40B H 0.910325 0.506405 0.139821 0.046 Uiso 1 1 calc R . . . .
C41 C 0.7865(3) 0.54535(17) 0.14489(16) 0.0391(11) Uani 1 1 d . . . . .
H41A H 0.814869 0.576997 0.129814 0.047 Uiso 1 1 calc R . . . .
H41B H 0.715876 0.535056 0.129086 0.047 Uiso 1 1 calc R . . . .
C42 C 0.7983(3) 0.56356(16) 0.20761(16) 0.0361(10) Uani 1 1 d . . . . .
H42A H 0.761179 0.594092 0.216650 0.043 Uiso 1 1 calc R . . . .
H42B H 0.868275 0.577874 0.223048 0.043 Uiso 1 1 calc R . . . .
C43 C 0.7602(3) 0.51391(15) 0.23362(16) 0.0314(10) Uani 1 1 d . . . . .
H43A H 0.689276 0.500864 0.219721 0.038 Uiso 1 1 calc R . . . .
H43B H 0.768981 0.526607 0.273582 0.038 Uiso 1 1 calc R . . . .
C44 C 1.0271(3) 0.44607(18) 0.32672(16) 0.0416(11) Uani 1 1 d . . . . .
H44A H 1.002660 0.473640 0.351757 0.062 Uiso 1 1 calc GR . . . .
H44B H 1.092227 0.462043 0.321014 0.062 Uiso 1 1 calc GR . . . .
H44C H 1.031505 0.412933 0.342277 0.062 Uiso 1 1 calc GR . . . .
C45 C 0.9978(3) 0.38920(17) 0.23010(16) 0.0344(10) Uani 1 1 d . . . . .
H45A H 1.018742 0.359434 0.247115 0.052 Uiso 1 1 calc GR . . . .
H45B H 1.054132 0.409763 0.218857 0.052 Uiso 1 1 calc GR . . . .
H45C H 0.947068 0.372934 0.198185 0.052 Uiso 1 1 calc GR . . . .
C46 C 0.8336(3) 0.36981(16) 0.32333(15) 0.0289(9) Uani 1 1 d . . . . .
C47 C 0.8448(3) 0.31200(16) 0.31760(15) 0.0290(9) Uani 1 1 d . . . . .
C48 C 0.8230(3) 0.28591(17) 0.36146(16) 0.0393(11) Uani 1 1 d . . . . .
H48 H 0.829833 0.248096 0.359389 0.047 Uiso 1 1 calc R . . . .
C49 C 0.7918(4) 0.31403(18) 0.40746(17) 0.0437(12) Uani 1 1 d . . . . .
H49 H 0.775462 0.294804 0.434980 0.052 Uiso 1 1 calc R . . . .
C50 C 0.7849(3) 0.37107(17) 0.41268(16) 0.0395(11) Uani 1 1 d . . . . .
H50 H 0.766053 0.390202 0.444425 0.047 Uiso 1 1 calc R . . . .
C51 C 0.8059(3) 0.40026(17) 0.37083(16) 0.0354(10) Uani 1 1 d . . . . .
C52 C 0.8850(3) 0.27751(16) 0.27101(16) 0.0312(10) Uani 1 1 d . . . . .
H52 H 0.887362 0.298747 0.241118 0.037 Uiso 1 1 calc R . . . .
C53 C 0.8177(3) 0.22003(17) 0.24753(17) 0.0421(11) Uani 1 1 d . . . . .
H53A H 0.820617 0.196879 0.274979 0.063 Uiso 1 1 calc GR . . . .
H53B H 0.840040 0.201494 0.215162 0.063 Uiso 1 1 calc GR . . . .
H53C H 0.750096 0.225465 0.237650 0.063 Uiso 1 1 calc GR . . . .
C54 C 0.9906(3) 0.26897(19) 0.29111(18) 0.0436(11) Uani 1 1 d . . . . .
H54A H 1.031527 0.305092 0.308458 0.065 Uiso 1 1 calc GR . . . .
H54B H 1.018210 0.251840 0.260099 0.065 Uiso 1 1 calc GR . . . .
H54C H 0.988847 0.244585 0.317455 0.065 Uiso 1 1 calc GR . . . .
C55 C 0.8020(4) 0.46358(17) 0.38298(17) 0.0464(13) Uani 1 1 d . . . . .
H55 H 0.815712 0.478915 0.350428 0.056 Uiso 1 1 calc R . . . .
C56 C 0.7000(4) 0.4750(2) 0.39465(19) 0.0649(16) Uani 1 1 d . . . . .
H56A H 0.648956 0.452951 0.365039 0.097 Uiso 1 1 calc GR . . . .
H56B H 0.697801 0.514647 0.397268 0.097 Uiso 1 1 calc GR . . . .
H56C H 0.688995 0.464436 0.428999 0.097 Uiso 1 1 calc GR . . . .
C57 C 0.8823(4) 0.49510(19) 0.43307(17) 0.0637(17) Uani 1 1 d . . . . .
H57A H 0.868275 0.481767 0.465712 0.096 Uiso 1 1 calc GR . . . .
H57B H 0.881784 0.535197 0.438556 0.096 Uiso 1 1 calc GR . . . .
H57C H 0.946969 0.487993 0.426154 0.096 Uiso 1 1 calc GR . . . .
As2 As 0.84839(3) 0.10243(2) 0.73823(2) 0.02325(10) Uani 1 1 d . . . . .
N4 N 1.0693(2) 0.12849(12) 0.83147(12) 0.0229(7) Uani 1 1 d . . . . .
N5 N 1.0473(2) 0.21621(12) 0.84010(12) 0.0229(7) Uani 1 1 d . . . . .
N6 N 0.6371(2) 0.07776(13) 0.69847(12) 0.0246(7) Uani 1 1 d . . . . .
C58 C 0.9993(3) 0.16154(15) 0.82485(14) 0.0208(8) Uani 1 1 d . . . . .
C59 C 1.1615(3) 0.16268(16) 0.85183(15) 0.0275(9) Uani 1 1 d . . . . .
H59 H 1.221889 0.150446 0.860425 0.033 Uiso 1 1 calc R . . . .
C60 C 1.1479(3) 0.21654(17) 0.85688(15) 0.0285(9) Uani 1 1 d . . . . .
H60 H 1.197389 0.248663 0.869481 0.034 Uiso 1 1 calc R . . . .
C61 C 1.0543(3) 0.06708(15) 0.81188(15) 0.0244(9) Uani 1 1 d . . . . .
C62 C 1.0655(3) 0.04738(16) 0.75643(15) 0.0291(9) Uani 1 1 d . . . . .
C63 C 1.0451(3) -0.01079(17) 0.73739(17) 0.0374(11) Uani 1 1 d . . . . .
H63 H 1.048944 -0.025753 0.700725 0.045 Uiso 1 1 calc R . . . .
C64 C 1.0192(3) -0.04694(18) 0.77151(18) 0.0398(11) Uani 1 1 d . . . . .
H64 H 1.004135 -0.085870 0.757050 0.048 Uiso 1 1 calc R . . . .
C65 C 1.0147(3) -0.02726(17) 0.82681(18) 0.0366(11) Uani 1 1 d . . . . .
H65 H 0.999453 -0.052831 0.849356 0.044 Uiso 1 1 calc R . . . .
C66 C 1.0335(3) 0.03210(16) 0.84892(16) 0.0292(9) Uani 1 1 d . . . . .
C67 C 1.1078(3) 0.08769(18) 0.72107(16) 0.0345(10) Uani 1 1 d . . . . .
H67 H 1.101991 0.126463 0.738142 0.041 Uiso 1 1 calc R . . . .
C68 C 1.2186(3) 0.08512(19) 0.72334(18) 0.0408(11) Uani 1 1 d . . . . .
H68A H 1.226309 0.047128 0.707895 0.061 Uiso 1 1 calc GR . . . .
H68B H 1.252224 0.095764 0.761234 0.061 Uiso 1 1 calc GR . . . .
H68C H 1.247237 0.110861 0.702334 0.061 Uiso 1 1 calc GR . . . .
C69 C 1.0551(3) 0.0752(2) 0.66053(16) 0.0469(12) Uani 1 1 d . . . . .
H69A H 0.987517 0.081722 0.659208 0.070 Uiso 1 1 calc GR . . . .
H69B H 1.054805 0.036312 0.643843 0.070 Uiso 1 1 calc GR . . . .
H69C H 1.090014 0.099810 0.640595 0.070 Uiso 1 1 calc GR . . . .
C70 C 1.0391(3) 0.05428(17) 0.91054(15) 0.0312(10) Uani 1 1 d . . . . .
H70 H 1.045226 0.095719 0.916378 0.037 Uiso 1 1 calc R . . . .
C71 C 1.1330(3) 0.04176(18) 0.94311(17) 0.0408(11) Uani 1 1 d . . . . .
H71A H 1.190807 0.057971 0.929795 0.061 Uiso 1 1 calc GR . . . .
H71B H 1.129575 0.001368 0.938282 0.061 Uiso 1 1 calc GR . . . .
H71C H 1.137950 0.058049 0.981785 0.061 Uiso 1 1 calc GR . . . .
C72 C 0.9451(3) 0.03185(18) 0.93316(17) 0.0386(11) Uani 1 1 d . . . . .
H72A H 0.940833 -0.008182 0.931855 0.058 Uiso 1 1 calc GR . . . .
H72B H 0.886569 0.038381 0.910851 0.058 Uiso 1 1 calc GR . . . .
H72C H 0.949456 0.051398 0.970850 0.058 Uiso 1 1 calc GR . . . .
C73 C 1.0051(3) 0.26610(15) 0.83046(15) 0.0254(9) Uani 1 1 d . . . . .
C74 C 0.9882(3) 0.30425(16) 0.87587(15) 0.0274(9) Uani 1 1 d . . . . .
C75 C 0.9507(3) 0.35189(16) 0.86464(17) 0.0342(10) Uani 1 1 d . . . . .
H75 H 0.937729 0.378287 0.893660 0.041 Uiso 1 1 calc R . . . .
C76 C 0.9324(3) 0.36060(17) 0.81095(17) 0.0382(11) Uani 1 1 d . . . . .
H76 H 0.906614 0.392578 0.804390 0.046 Uiso 1 1 calc R . . . .
C77 C 0.9516(3) 0.32284(17) 0.76724(17) 0.0351(10) Uani 1 1 d . . . . .
H77 H 0.938861 0.329613 0.731501 0.042 Uiso 1 1 calc R . . . .
C78 C 0.9897(3) 0.27473(16) 0.77565(16) 0.0289(9) Uani 1 1 d . . . . .
C79 C 1.0133(3) 0.29638(16) 0.93553(15) 0.0311(10) Uani 1 1 d . . . . .
H79 H 1.017482 0.256224 0.934052 0.037 Uiso 1 1 calc R . . . .
C80 C 1.1157(3) 0.33154(18) 0.96348(16) 0.0392(11) Uani 1 1 d . . . . .
H80A H 1.113052 0.371263 0.966744 0.059 Uiso 1 1 calc GR . . . .
H80B H 1.165207 0.321723 0.941477 0.059 Uiso 1 1 calc GR . . . .
H80C H 1.132946 0.323685 0.999754 0.059 Uiso 1 1 calc GR . . . .
C81 C 0.9335(3) 0.31058(17) 0.96957(16) 0.0363(10) Uani 1 1 d . . . . .
H81A H 0.869033 0.290929 0.949686 0.054 Uiso 1 1 calc GR . . . .
H81B H 0.934201 0.350835 0.976185 0.054 Uiso 1 1 calc GR . . . .
H81C H 0.946590 0.298988 1.004408 0.054 Uiso 1 1 calc GR . . . .
C82 C 1.0211(3) 0.23596(17) 0.72806(15) 0.0318(10) Uani 1 1 d . . . . .
H82 H 1.021256 0.198686 0.737894 0.038 Uiso 1 1 calc R . . . .
C83 C 1.1283(3) 0.2598(2) 0.72284(18) 0.0502(13) Uani 1 1 d . . . . .
H83A H 1.171143 0.265242 0.758066 0.075 Uiso 1 1 calc GR . . . .
H83B H 1.129689 0.295620 0.711480 0.075 Uiso 1 1 calc GR . . . .
H83C H 1.151138 0.233607 0.695689 0.075 Uiso 1 1 calc GR . . . .
C84 C 0.9494(3) 0.22710(19) 0.67234(16) 0.0428(12) Uani 1 1 d . . . . .
H84A H 0.954991 0.261959 0.659053 0.064 Uiso 1 1 calc GR . . . .
H84B H 0.881906 0.215905 0.677609 0.064 Uiso 1 1 calc GR . . . .
H84C H 0.966793 0.197928 0.645667 0.064 Uiso 1 1 calc GR . . . .
C85 C 0.8905(3) 0.14336(14) 0.80940(14) 0.0221(8) Uani 1 1 d . . . . .
C86 C 0.8295(3) 0.16079(14) 0.85099(15) 0.0229(9) Uani 1 1 d . . . . .
C87 C 0.8612(3) 0.15880(15) 0.90690(14) 0.0255(9) Uani 1 1 d . . . . .
H87 H 0.924296 0.150824 0.918224 0.031 Uiso 1 1 calc R . . . .
C88 C 0.7979(3) 0.16882(17) 0.94468(17) 0.0370(11) Uani 1 1 d . . . . .
H88 H 0.817291 0.165799 0.981251 0.044 Uiso 1 1 calc R . . . .
C89 C 0.7068(3) 0.18315(19) 0.92901(19) 0.0475(13) Uani 1 1 d . . . . .
H89 H 0.665556 0.190456 0.955156 0.057 Uiso 1 1 calc R . . . .
C90 C 0.6757(3) 0.18686(18) 0.87477(19) 0.0420(11) Uani 1 1 d . . . . .
H90 H 0.613833 0.196763 0.864414 0.050 Uiso 1 1 calc R . . . .
C91 C 0.7364(3) 0.17588(15) 0.83624(16) 0.0300(9) Uani 1 1 d . . . . .
H91 H 0.715347 0.178511 0.799717 0.036 Uiso 1 1 calc R . . . .
C92 C 0.7051(3) 0.06968(16) 0.73666(14) 0.0228(8) Uani 1 1 d . . . . .
C93 C 0.6692(3) 0.02035(15) 0.76309(14) 0.0225(8) Uani 1 1 d . . . . .
C94 C 0.5636(3) -0.00288(16) 0.72781(15) 0.0269(9) Uani 1 1 d . . . . .
H94A H 0.565379 -0.036346 0.700195 0.032 Uiso 1 1 calc R . . . .
H94B H 0.516287 -0.013276 0.751393 0.032 Uiso 1 1 calc R . . . .
C95 C 0.5322(3) 0.04425(17) 0.69948(16) 0.0303(10) Uani 1 1 d . . . . .
C96 C 0.6686(3) 0.03637(15) 0.82601(14) 0.0268(9) Uani 1 1 d . . . . .
H96A H 0.734742 0.055758 0.844909 0.032 Uiso 1 1 calc R . . . .
H96B H 0.622117 0.062352 0.832636 0.032 Uiso 1 1 calc R . . . .
C97 C 0.6384(3) -0.01605(16) 0.84992(16) 0.0353(10) Uani 1 1 d . . . . .
H97A H 0.568921 -0.032451 0.834804 0.042 Uiso 1 1 calc R . . . .
H97B H 0.644336 -0.004792 0.889884 0.042 Uiso 1 1 calc R . . . .
C98 C 0.7042(3) -0.06092(17) 0.83625(18) 0.0390(11) Uani 1 1 d . . . . .
H98A H 0.771405 -0.046767 0.856799 0.047 Uiso 1 1 calc R . . . .
H98B H 0.678040 -0.095127 0.848258 0.047 Uiso 1 1 calc R . . . .
C99 C 0.7086(3) -0.07560(16) 0.77535(17) 0.0372(11) Uani 1 1 d . . . . .
H99A H 0.643215 -0.094760 0.755125 0.045 Uiso 1 1 calc R . . . .
H99B H 0.755482 -0.101474 0.769347 0.045 Uiso 1 1 calc R . . . .
C100 C 0.7410(3) -0.02285(15) 0.75332(16) 0.0289(9) Uani 1 1 d . . . . .
H10A H 0.741894 -0.033544 0.713878 0.035 Uiso 1 1 calc R . . . .
H10B H 0.808307 -0.005130 0.771730 0.035 Uiso 1 1 calc R . . . .
C101 C 0.4710(3) 0.02359(19) 0.64178(16) 0.0422(12) Uani 1 1 d . . . . .
H10C H 0.502559 -0.003409 0.620393 0.063 Uiso 1 1 calc GR . . . .
H10D H 0.466546 0.055294 0.624011 0.063 Uiso 1 1 calc GR . . . .
H10E H 0.404989 0.005806 0.644368 0.063 Uiso 1 1 calc GR . . . .
C102 C 0.4774(3) 0.08283(17) 0.73562(17) 0.0370(11) Uani 1 1 d . . . . .
H10F H 0.461306 0.112791 0.717415 0.056 Uiso 1 1 calc GR . . . .
H10G H 0.519502 0.098953 0.770839 0.056 Uiso 1 1 calc GR . . . .
H10H H 0.416851 0.060953 0.741286 0.056 Uiso 1 1 calc GR . . . .
C103 C 0.6602(3) 0.10919(17) 0.65527(15) 0.0294(10) Uani 1 1 d . . . . .
C104 C 0.6492(3) 0.16678(19) 0.66113(17) 0.0381(11) Uani 1 1 d . . . . .
C105 C 0.6794(4) 0.1937(2) 0.61880(19) 0.0549(14) Uani 1 1 d . . . . .
H105 H 0.673203 0.231541 0.620243 0.066 Uiso 1 1 calc R . . . .
C106 C 0.7175(4) 0.1659(3) 0.57585(19) 0.0637(16) Uani 1 1 d . . . . .
H106 H 0.739620 0.185576 0.549804 0.076 Uiso 1 1 calc R . . . .
C107 C 0.7236(4) 0.1090(2) 0.57057(18) 0.0537(14) Uani 1 1 d . . . . .
H107 H 0.747825 0.090608 0.540374 0.064 Uiso 1 1 calc R . . . .
C108 C 0.6937(3) 0.07841(19) 0.61006(17) 0.0393(11) Uani 1 1 d . . . . .
C109 C 0.6076(3) 0.20032(17) 0.70665(17) 0.0389(11) Uani 1 1 d . . . . .
H109 H 0.598090 0.177109 0.734519 0.047 Uiso 1 1 calc R . . . .
C110 C 0.6787(4) 0.25609(18) 0.73541(19) 0.0518(13) Uani 1 1 d . . . . .
H11D H 0.684235 0.280958 0.709652 0.078 Uiso 1 1 calc GR . . . .
H11E H 0.743561 0.247979 0.747885 0.078 Uiso 1 1 calc GR . . . .
H11F H 0.652773 0.274134 0.766658 0.078 Uiso 1 1 calc GR . . . .
C111 C 0.5046(4) 0.2126(2) 0.6832(2) 0.0584(14) Uani 1 1 d . . . . .
H11G H 0.460750 0.177401 0.665850 0.088 Uiso 1 1 calc GR . . . .
H11H H 0.512361 0.235995 0.656330 0.088 Uiso 1 1 calc GR . . . .
H11I H 0.476483 0.232021 0.712891 0.088 Uiso 1 1 calc GR . . . .
C112 C 0.6951(3) 0.0155(2) 0.59890(17) 0.0458(12) Uani 1 1 d . . . . .
H112 H 0.664722 -0.000259 0.627487 0.055 Uiso 1 1 calc R . . . .
C113 C 0.7998(3) 0.0015(2) 0.60145(18) 0.0542(14) Uani 1 1 d . . . . .
H11J H 0.836586 0.015348 0.638446 0.081 Uiso 1 1 calc GR . . . .
H11K H 0.833412 0.019251 0.575989 0.081 Uiso 1 1 calc GR . . . .
H11L H 0.795601 -0.038952 0.591538 0.081 Uiso 1 1 calc GR . . . .
C114 C 0.6318(4) -0.0143(2) 0.54201(17) 0.0595(15) Uani 1 1 d . . . . .
H11M H 0.664043 -0.002749 0.512977 0.089 Uiso 1 1 calc GR . . . .
H11N H 0.566624 -0.003982 0.539395 0.089 Uiso 1 1 calc GR . . . .
H11O H 0.625428 -0.054765 0.538252 0.089 Uiso 1 1 calc GR . . . .
Ga1 Ga 0.04508(3) 0.19801(2) 0.09640(2) 0.02924(11) Uani 1 1 d . . . . .
Cl1 Cl 0.09278(9) 0.18704(5) 0.01591(4) 0.0459(3) Uani 1 1 d . . . . .
Cl2 Cl -0.10654(8) 0.15369(5) 0.09054(5) 0.0463(3) Uani 1 1 d . . . . .
Cl3 Cl 0.05698(8) 0.28923(4) 0.12710(5) 0.0389(3) Uani 1 1 d . . . . .
Cl4 Cl 0.14319(8) 0.16489(5) 0.15415(5) 0.0442(3) Uani 1 1 d . . . . .
Ga2 Ga 0.81842(4) 0.11028(2) 0.38818(2) 0.03653(13) Uani 1 1 d . . . . .
Cl5 Cl 0.70495(10) 0.09137(6) 0.31408(5) 0.0671(4) Uani 1 1 d . . . . .
Cl6 Cl 0.79240(12) 0.18121(5) 0.44749(5) 0.0669(4) Uani 1 1 d . . . . .
Cl7 Cl 0.96403(9) 0.13440(5) 0.36683(5) 0.0500(3) Uani 1 1 d . . . . .
Cl8 Cl 0.81227(9) 0.03569(4) 0.42493(4) 0.0444(3) Uani 1 1 d . . . . .
Ga3 Ga 0.43554(3) 0.28536(2) 0.88814(2) 0.03286(12) Uani 1 1 d . . . . .
Cl9 Cl 0.39280(10) 0.26949(6) 0.96572(5) 0.0627(4) Uani 1 1 d . . . . .
Cl10 Cl 0.59153(8) 0.32502(5) 0.90063(5) 0.0476(3) Uani 1 1 d . . . . .
Cl11 Cl 0.34019(8) 0.34056(5) 0.85745(5) 0.0468(3) Uani 1 1 d . . . . .
Cl12 Cl 0.40948(9) 0.20480(5) 0.82892(6) 0.0622(4) Uani 1 1 d . . . . .
Cl13 Cl 0.78278(12) 0.41141(6) 0.69009(5) 0.0677(4) Uani 1 1 d . . . . .
Ga4 Ga 0.8210(4) 0.39481(14) 0.61233(13) 0.0397(7) Uani 0.549(14) 1 d . . P A 1
Cl14 Cl 0.7931(7) 0.46263(19) 0.56942(15) 0.0560(18) Uani 0.549(14) 1 d . . P A
1
Cl15 Cl 0.9792(5) 0.3895(3) 0.6274(3) 0.0607(13) Uani 0.549(14) 1 d . . P A 1
Cl16 Cl 0.7355(7) 0.3168(3) 0.5614(3) 0.075(2) Uani 0.549(14) 1 d . . P A 1
Ga4B Ga 0.8616(7) 0.38666(18) 0.61241(15) 0.0456(12) Uani 0.451(14) 1 d . . P A
2
Cl17 Cl 0.8516(8) 0.4497(2) 0.56064(18) 0.056(2) Uani 0.451(14) 1 d . . P A 2
Cl18 Cl 1.0194(7) 0.3822(3) 0.6370(3) 0.0544(17) Uani 0.451(14) 1 d . . P A 2
Cl19 Cl 0.7825(8) 0.3060(3) 0.5623(4) 0.070(2) Uani 0.451(14) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 C28 1.826(4) . ?
As1 C35 2.001(4) . ?
N1 C1 1.357(5) . ?
N1 C2 1.394(4) . ?
N1 C4 1.465(4) . ?
N2 C1 1.345(4) . ?
N2 C3 1.373(5) . ?
N2 C16 1.452(5) . ?
N3 C35 1.287(5) . ?
N3 C38 1.554(4) . ?
N3 C46 1.478(4) . ?
C1 C28 1.459(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.345(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(5) . ?
C4 C9 1.404(5) . ?
C5 C6 1.400(5) . ?
C5 C10 1.519(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.406(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.404(5) . ?
C9 C13 1.508(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.527(6) . ?
C10 C12 1.536(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 H13 0.9800 . ?
C13 C14 1.533(5) . ?
C13 C15 1.543(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.389(5) . ?
C16 C21 1.412(5) . ?
C17 C18 1.396(6) . ?
C17 C22 1.530(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(6) . ?
C21 C25 1.514(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.532(5) . ?
C22 C24 1.541(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 H25 0.9800 . ?
C25 C26 1.526(6) . ?
C25 C27 1.553(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.461(5) . ?
C29 C30 1.402(5) . ?
C29 C34 1.400(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.513(5) . ?
C36 C37 1.544(5) . ?
C36 C39 1.556(5) . ?
C36 C43 1.553(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.531(5) . ?
C38 C44 1.518(5) . ?
C38 C45 1.523(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.528(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.534(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.520(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.529(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
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 C47 1.419(5) . ?
C46 C51 1.406(5) . ?
C47 C48 1.402(5) . ?
C47 C52 1.520(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.400(5) . ?
C51 C55 1.523(6) . ?
C52 H52 0.9800 . ?
C52 C53 1.523(5) . ?
C52 C54 1.521(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9800 . ?
C55 C56 1.521(7) . ?
C55 C57 1.541(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
As2 C85 1.833(4) . ?
As2 C92 2.002(4) . ?
N4 C58 1.350(5) . ?
N4 C59 1.381(4) . ?
N4 C61 1.457(4) . ?
N5 C58 1.354(4) . ?
N5 C60 1.382(5) . ?
N5 C73 1.460(5) . ?
N6 C92 1.297(4) . ?
N6 C95 1.552(4) . ?
N6 C103 1.469(4) . ?
C58 C85 1.468(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.335(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.412(5) . ?
C61 C66 1.392(5) . ?
C62 C63 1.380(5) . ?
C62 C67 1.536(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.371(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.384(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.419(5) . ?
C66 C70 1.516(5) . ?
C67 H67 0.9800 . ?
C67 C68 1.523(5) . ?
C67 C69 1.532(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70 0.9800 . ?
C70 C71 1.523(5) . ?
C70 C72 1.544(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.394(5) . ?
C73 C78 1.408(5) . ?
C74 C75 1.390(5) . ?
C74 C79 1.528(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.384(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.371(6) . ?
C77 H77 0.9300 . ?
C77 C78 1.386(5) . ?
C78 C82 1.526(5) . ?
C79 H79 0.9800 . ?
C79 C80 1.531(5) . ?
C79 C81 1.516(5) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82 0.9800 . ?
C82 C83 1.531(6) . ?
C82 C84 1.543(5) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.461(5) . ?
C86 C87 1.409(5) . ?
C86 C91 1.397(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.380(5) . ?
C88 H88 0.9300 . ?
C88 C89 1.368(6) . ?
C89 H89 0.9300 . ?
C89 C90 1.379(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.370(6) . ?
C91 H91 0.9300 . ?
C92 C93 1.521(5) . ?
C93 C94 1.552(5) . ?
C93 C96 1.544(5) . ?
C93 C100 1.551(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.531(5) . ?
C95 C101 1.514(5) . ?
C95 C102 1.531(6) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.528(5) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.535(6) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.503(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.515(5) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C103 C104 1.413(6) . ?
C103 C108 1.405(6) . ?
C104 C105 1.414(5) . ?
C104 C109 1.501(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.366(7) . ?
C106 H106 0.9300 . ?
C106 C107 1.381(7) . ?
C107 H107 0.9300 . ?
C107 C108 1.404(6) . ?
C108 C112 1.506(6) . ?
C109 H109 0.9800 . ?
C109 C110 1.538(6) . ?
C109 C111 1.542(6) . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C110 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C111 H11I 0.9600 . ?
C112 H112 0.9800 . ?
C112 C113 1.519(6) . ?
C112 C114 1.542(6) . ?
C113 H11J 0.9600 . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
Ga1 Cl1 2.1741(12) . ?
Ga1 Cl2 2.1695(11) . ?
Ga1 Cl3 2.1830(11) . ?
Ga1 Cl4 2.1710(11) . ?
Ga2 Cl5 2.1696(13) . ?
Ga2 Cl6 2.1623(13) . ?
Ga2 Cl7 2.1630(13) . ?
Ga2 Cl8 2.1688(11) . ?
Ga3 Cl9 2.1755(13) . ?
Ga3 Cl10 2.1686(11) . ?
Ga3 Cl11 2.1668(12) . ?
Ga3 Cl12 2.1742(12) . ?
Cl13 Ga4 2.059(3) . ?
Cl13 Ga4B 2.369(8) . ?
Ga4 Cl14 2.169(4) . ?
Ga4 Cl15 2.175(4) . ?
Ga4 Cl16 2.151(7) . ?
Ga4B Cl17 2.179(4) . ?
Ga4B Cl18 2.188(5) . ?
Ga4B Cl19 2.165(8) . ?

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
C28 As1 C35 101.89(15) . . ?
C1 N1 C2 108.8(3) . . ?
C1 N1 C4 127.0(3) . . ?
C2 N1 C4 124.2(3) . . ?
C1 N2 C3 109.2(3) . . ?
C1 N2 C16 123.9(3) . . ?
C3 N2 C16 126.4(3) . . ?
C35 N3 C38 111.2(3) . . ?
C35 N3 C46 124.1(3) . . ?
C46 N3 C38 123.7(3) . . ?
N1 C1 C28 128.0(3) . . ?
N2 C1 N1 107.1(3) . . ?
N2 C1 C28 124.8(3) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(4) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 125.9 . . ?
C2 C3 N2 108.3(3) . . ?
C2 C3 H3 125.9 . . ?
C5 C4 N1 117.2(3) . . ?
C5 C4 C9 124.6(3) . . ?
C9 C4 N1 118.2(3) . . ?
C4 C5 C10 123.8(3) . . ?
C6 C5 C4 116.6(4) . . ?
C6 C5 C10 119.5(4) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C13 123.9(3) . . ?
C8 C9 C4 115.7(4) . . ?
C8 C9 C13 120.3(3) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C11 111.7(3) . . ?
C5 C10 C12 113.5(3) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 109.3(4) . . ?
C12 C10 H10 107.3 . . ?
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 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 109.4(3) . . ?
C9 C13 C15 112.6(3) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.9(3) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.6(3) . . ?
C17 C16 C21 123.5(4) . . ?
C21 C16 N2 116.9(3) . . ?
C16 C17 C18 116.9(4) . . ?
C16 C17 C22 123.1(4) . . ?
C18 C17 C22 120.0(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.6(4) . . ?
C20 C21 C16 116.4(4) . . ?
C20 C21 C25 121.0(4) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 110.2(3) . . ?
C17 C22 C24 113.1(3) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 109.9(3) . . ?
C24 C22 H22 107.8 . . ?
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 . . ?
C21 C25 H25 107.4 . . ?
C21 C25 C26 109.8(3) . . ?
C21 C25 C27 113.2(4) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 111.2(4) . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 As1 116.3(3) . . ?
C1 C28 C29 116.1(3) . . ?
C29 C28 As1 127.5(3) . . ?
C30 C29 C28 121.3(4) . . ?
C34 C29 C28 120.2(3) . . ?
C34 C29 C30 118.4(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(4) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
N3 C35 As1 122.7(3) . . ?
N3 C35 C36 114.0(3) . . ?
C36 C35 As1 121.3(3) . . ?
C35 C36 C37 100.9(3) . . ?
C35 C36 C39 113.3(3) . . ?
C35 C36 C43 109.4(3) . . ?
C37 C36 C39 114.3(3) . . ?
C37 C36 C43 111.0(3) . . ?
C43 C36 C39 107.8(3) . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.3(3) . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C37 C38 N3 99.8(3) . . ?
C44 C38 N3 110.8(3) . . ?
C44 C38 C37 113.7(3) . . ?
C44 C38 C45 110.0(4) . . ?
C45 C38 N3 110.0(3) . . ?
C45 C38 C37 112.1(3) . . ?
C36 C39 H39A 109.3 . . ?
C36 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C36 111.7(3) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 C41 111.2(3) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.4(3) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.2(3) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C36 C43 H43A 109.5 . . ?
C36 C43 H43B 109.5 . . ?
C42 C43 C36 110.8(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N3 121.0(3) . . ?
C51 C46 N3 116.5(3) . . ?
C51 C46 C47 122.5(3) . . ?
C46 C47 C52 126.3(3) . . ?
C48 C47 C46 116.1(4) . . ?
C48 C47 C52 117.4(4) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.6(4) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 120.9(4) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C55 126.1(3) . . ?
C50 C51 C46 117.9(4) . . ?
C50 C51 C55 116.0(4) . . ?
C47 C52 H52 108.2 . . ?
C47 C52 C53 111.5(3) . . ?
C47 C52 C54 110.7(3) . . ?
C53 C52 H52 108.2 . . ?
C54 C52 H52 108.2 . . ?
C54 C52 C53 109.8(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55 108.4 . . ?
C51 C55 C57 110.7(4) . . ?
C56 C55 C51 112.0(4) . . ?
C56 C55 H55 108.4 . . ?
C56 C55 C57 108.9(4) . . ?
C57 C55 H55 108.4 . . ?
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 . . ?
C85 As2 C92 104.02(15) . . ?
C58 N4 C59 109.2(3) . . ?
C58 N4 C61 125.8(3) . . ?
C59 N4 C61 124.3(3) . . ?
C58 N5 C60 108.6(3) . . ?
C58 N5 C73 126.0(3) . . ?
C60 N5 C73 124.5(3) . . ?
C92 N6 C95 112.1(3) . . ?
C92 N6 C103 123.2(3) . . ?
C103 N6 C95 124.3(3) . . ?
N4 C58 N5 106.9(3) . . ?
N4 C58 C85 127.7(3) . . ?
N5 C58 C85 125.2(3) . . ?
N4 C59 H59 126.4 . . ?
C60 C59 N4 107.3(4) . . ?
C60 C59 H59 126.4 . . ?
N5 C60 H60 126.0 . . ?
C59 C60 N5 108.0(3) . . ?
C59 C60 H60 126.0 . . ?
C62 C61 N4 116.8(3) . . ?
C66 C61 N4 118.6(3) . . ?
C66 C61 C62 124.5(3) . . ?
C61 C62 C67 122.0(3) . . ?
C63 C62 C61 116.2(4) . . ?
C63 C62 C67 121.5(4) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(4) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 122.0(4) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.7(4) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 116.1(4) . . ?
C61 C66 C70 123.3(3) . . ?
C65 C66 C70 120.4(4) . . ?
C62 C67 H67 108.0 . . ?
C68 C67 C62 108.0(3) . . ?
C68 C67 H67 108.0 . . ?
C68 C67 C69 109.8(3) . . ?
C69 C67 C62 114.8(3) . . ?
C69 C67 H67 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 107.2 . . ?
C66 C70 C71 110.2(3) . . ?
C66 C70 C72 113.8(3) . . ?
C71 C70 H70 107.2 . . ?
C71 C70 C72 110.9(3) . . ?
C72 C70 H70 107.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N5 118.8(3) . . ?
C74 C73 C78 123.5(4) . . ?
C78 C73 N5 117.5(3) . . ?
C73 C74 C79 122.6(3) . . ?
C75 C74 C73 116.6(3) . . ?
C75 C74 C79 120.7(4) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 121.0(4) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 121.1(4) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.8(4) . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C82 122.1(4) . . ?
C77 C78 C73 116.9(4) . . ?
C77 C78 C82 120.8(3) . . ?
C74 C79 H79 107.6 . . ?
C74 C79 C80 110.4(3) . . ?
C80 C79 H79 107.6 . . ?
C81 C79 C74 112.6(3) . . ?
C81 C79 H79 107.6 . . ?
C81 C79 C80 110.7(3) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 107.7 . . ?
C78 C82 C83 108.9(3) . . ?
C78 C82 C84 113.4(4) . . ?
C83 C82 H82 107.7 . . ?
C83 C82 C84 111.1(3) . . ?
C84 C82 H82 107.7 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C58 C85 As2 114.4(3) . . ?
C86 C85 As2 128.2(3) . . ?
C86 C85 C58 117.4(3) . . ?
C87 C86 C85 119.8(3) . . ?
C91 C86 C85 121.5(3) . . ?
C91 C86 C87 118.5(3) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 C86 119.3(4) . . ?
C88 C87 H87 120.3 . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.8(4) . . ?
C89 C88 H88 119.6 . . ?
C88 C89 H89 119.7 . . ?
C88 C89 C90 120.6(4) . . ?
C90 C89 H89 119.7 . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.7(4) . . ?
C91 C90 H90 120.2 . . ?
C86 C91 H91 119.5 . . ?
C90 C91 C86 121.0(4) . . ?
C90 C91 H91 119.5 . . ?
N6 C92 As2 119.0(3) . . ?
N6 C92 C93 112.7(3) . . ?
C93 C92 As2 125.3(3) . . ?
C92 C93 C94 101.4(3) . . ?
C92 C93 C96 115.1(3) . . ?
C92 C93 C100 106.7(3) . . ?
C96 C93 C94 113.6(3) . . ?
C96 C93 C100 108.4(3) . . ?
C100 C93 C94 111.5(3) . . ?
C93 C94 H94A 110.2 . . ?
C93 C94 H94B 110.2 . . ?
H94A C94 H94B 108.5 . . ?
C95 C94 C93 107.5(3) . . ?
C95 C94 H94A 110.2 . . ?
C95 C94 H94B 110.2 . . ?
C94 C95 N6 99.5(3) . . ?
C101 C95 N6 112.0(3) . . ?
C101 C95 C94 114.8(3) . . ?
C101 C95 C102 109.8(4) . . ?
C102 C95 N6 108.7(3) . . ?
C102 C95 C94 111.6(3) . . ?
C93 C96 H96A 109.3 . . ?
C93 C96 H96B 109.3 . . ?
H96A C96 H96B 107.9 . . ?
C97 C96 C93 111.7(3) . . ?
C97 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
C96 C97 H97A 109.3 . . ?
C96 C97 H97B 109.3 . . ?
C96 C97 C98 111.5(3) . . ?
H97A C97 H97B 108.0 . . ?
C98 C97 H97A 109.3 . . ?
C98 C97 H97B 109.3 . . ?
C97 C98 H98A 109.1 . . ?
C97 C98 H98B 109.1 . . ?
H98A C98 H98B 107.8 . . ?
C99 C98 C97 112.6(3) . . ?
C99 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
C98 C99 H99A 109.4 . . ?
C98 C99 H99B 109.4 . . ?
C98 C99 C100 111.3(3) . . ?
H99A C99 H99B 108.0 . . ?
C100 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
C93 C100 H10A 109.4 . . ?
C93 C100 H10B 109.4 . . ?
C99 C100 C93 111.2(3) . . ?
C99 C100 H10A 109.4 . . ?
C99 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?
C95 C101 H10C 109.5 . . ?
C95 C101 H10D 109.5 . . ?
C95 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C95 C102 H10F 109.5 . . ?
C95 C102 H10G 109.5 . . ?
C95 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C104 C103 N6 120.1(3) . . ?
C108 C103 N6 115.6(4) . . ?
C108 C103 C104 124.3(4) . . ?
C103 C104 C105 115.1(4) . . ?
C103 C104 C109 126.2(3) . . ?
C105 C104 C109 118.7(4) . . ?
C104 C105 H105 119.0 . . ?
C106 C105 C104 122.1(5) . . ?
C106 C105 H105 119.0 . . ?
C105 C106 H106 119.5 . . ?
C105 C106 C107 120.9(5) . . ?
C107 C106 H106 119.5 . . ?
C106 C107 H107 119.5 . . ?
C106 C107 C108 121.0(5) . . ?
C108 C107 H107 119.5 . . ?
C103 C108 C112 125.9(4) . . ?
C107 C108 C103 116.4(4) . . ?
C107 C108 C112 117.7(4) . . ?
C104 C109 H109 108.1 . . ?
C104 C109 C110 112.2(4) . . ?
C104 C109 C111 109.8(4) . . ?
C110 C109 H109 108.1 . . ?
C110 C109 C111 110.4(4) . . ?
C111 C109 H109 108.1 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C108 C112 H112 107.7 . . ?
C108 C112 C113 113.4(4) . . ?
C108 C112 C114 111.0(4) . . ?
C113 C112 H112 107.7 . . ?
C113 C112 C114 109.1(4) . . ?
C114 C112 H112 107.7 . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C114 H11M 109.5 . . ?
C112 C114 H11N 109.5 . . ?
C112 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
Cl1 Ga1 Cl3 107.15(5) . . ?
Cl2 Ga1 Cl1 111.47(5) . . ?
Cl2 Ga1 Cl3 111.09(5) . . ?
Cl2 Ga1 Cl4 108.16(4) . . ?
Cl4 Ga1 Cl1 110.15(5) . . ?
Cl4 Ga1 Cl3 108.80(5) . . ?
Cl6 Ga2 Cl5 110.68(7) . . ?
Cl6 Ga2 Cl7 107.25(5) . . ?
Cl6 Ga2 Cl8 109.39(5) . . ?
Cl7 Ga2 Cl5 109.67(5) . . ?
Cl7 Ga2 Cl8 111.40(5) . . ?
Cl8 Ga2 Cl5 108.46(5) . . ?
Cl10 Ga3 Cl9 110.99(5) . . ?
Cl10 Ga3 Cl12 110.11(5) . . ?
Cl11 Ga3 Cl9 107.45(5) . . ?
Cl11 Ga3 Cl10 110.34(5) . . ?
Cl11 Ga3 Cl12 109.32(5) . . ?
Cl12 Ga3 Cl9 108.56(6) . . ?
Cl13 Ga4 Cl14 109.94(14) . . ?
Cl13 Ga4 Cl15 104.8(2) . . ?
Cl13 Ga4 Cl16 112.4(2) . . ?
Cl14 Ga4 Cl15 112.0(2) . . ?
Cl16 Ga4 Cl14 107.2(2) . . ?
Cl16 Ga4 Cl15 110.6(2) . . ?
Cl17 Ga4B Cl13 109.40(17) . . ?
Cl17 Ga4B Cl18 108.8(2) . . ?
Cl18 Ga4B Cl13 112.1(2) . . ?
Cl19 Ga4B Cl13 109.4(2) . . ?
Cl19 Ga4B Cl17 107.0(3) . . ?
Cl19 Ga4B Cl18 110.1(3) . . ?

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 C28 C29 C30 -139.2(3) . . . . ?
As1 C28 C29 C34 38.1(5) . . . . ?
As1 C35 C36 C37 156.2(3) . . . . ?
As1 C35 C36 C39 -81.2(4) . . . . ?
As1 C35 C36 C43 39.2(4) . . . . ?
N1 C1 C28 As1 68.9(4) . . . . ?
N1 C1 C28 C29 -115.3(4) . . . . ?
N1 C2 C3 N2 0.5(4) . . . . ?
N1 C4 C5 C6 177.5(3) . . . . ?
N1 C4 C5 C10 -5.9(6) . . . . ?
N1 C4 C9 C8 -176.9(3) . . . . ?
N1 C4 C9 C13 7.0(6) . . . . ?
N2 C1 C28 As1 -114.1(4) . . . . ?
N2 C1 C28 C29 61.7(5) . . . . ?
N2 C16 C17 C18 177.5(3) . . . . ?
N2 C16 C17 C22 -3.4(5) . . . . ?
N2 C16 C21 C20 -176.6(3) . . . . ?
N2 C16 C21 C25 6.5(5) . . . . ?
N3 C35 C36 C37 -8.0(4) . . . . ?
N3 C35 C36 C39 114.6(4) . . . . ?
N3 C35 C36 C43 -125.1(3) . . . . ?
N3 C46 C47 C48 -177.8(3) . . . . ?
N3 C46 C47 C52 7.0(6) . . . . ?
N3 C46 C51 C50 177.4(4) . . . . ?
N3 C46 C51 C55 -6.4(6) . . . . ?
C1 N1 C2 C3 0.9(4) . . . . ?
C1 N1 C4 C5 -87.7(5) . . . . ?
C1 N1 C4 C9 93.4(4) . . . . ?
C1 N2 C3 C2 -1.8(4) . . . . ?
C1 N2 C16 C17 -107.4(4) . . . . ?
C1 N2 C16 C21 74.0(5) . . . . ?
C1 C28 C29 C30 45.5(5) . . . . ?
C1 C28 C29 C34 -137.2(3) . . . . ?
C2 N1 C1 N2 -2.0(4) . . . . ?
C2 N1 C1 C28 175.5(4) . . . . ?
C2 N1 C4 C5 87.9(4) . . . . ?
C2 N1 C4 C9 -91.0(4) . . . . ?
C3 N2 C1 N1 2.3(4) . . . . ?
C3 N2 C1 C28 -175.2(3) . . . . ?
C3 N2 C16 C17 82.0(5) . . . . ?
C3 N2 C16 C21 -96.6(4) . . . . ?
C4 N1 C1 N2 174.1(3) . . . . ?
C4 N1 C1 C28 -8.4(6) . . . . ?
C4 N1 C2 C3 -175.4(3) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C4 C5 C10 C11 -82.9(5) . . . . ?
C4 C5 C10 C12 153.0(4) . . . . ?
C4 C9 C13 C14 104.7(4) . . . . ?
C4 C9 C13 C15 -131.5(4) . . . . ?
C5 C4 C9 C8 4.3(6) . . . . ?
C5 C4 C9 C13 -171.8(4) . . . . ?
C5 C6 C7 C8 1.9(6) . . . . ?
C6 C5 C10 C11 93.7(4) . . . . ?
C6 C5 C10 C12 -30.4(5) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C7 C8 C9 C4 -1.7(6) . . . . ?
C7 C8 C9 C13 174.6(4) . . . . ?
C8 C9 C13 C14 -71.3(4) . . . . ?
C8 C9 C13 C15 52.6(5) . . . . ?
C9 C4 C5 C6 -3.8(6) . . . . ?
C9 C4 C5 C10 172.9(4) . . . . ?
C10 C5 C6 C7 -176.3(4) . . . . ?
C16 N2 C1 N1 -169.7(3) . . . . ?
C16 N2 C1 C28 12.8(6) . . . . ?
C16 N2 C3 C2 170.0(3) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C16 C17 C22 C23 -96.2(4) . . . . ?
C16 C17 C22 C24 140.4(4) . . . . ?
C16 C21 C25 C26 90.4(5) . . . . ?
C16 C21 C25 C27 -144.6(4) . . . . ?
C17 C16 C21 C20 4.8(5) . . . . ?
C17 C16 C21 C25 -172.0(4) . . . . ?
C17 C18 C19 C20 2.5(6) . . . . ?
C18 C17 C22 C23 82.9(4) . . . . ?
C18 C17 C22 C24 -40.5(5) . . . . ?
C18 C19 C20 C21 -1.6(6) . . . . ?
C19 C20 C21 C16 -1.9(6) . . . . ?
C19 C20 C21 C25 175.0(4) . . . . ?
C20 C21 C25 C26 -86.3(5) . . . . ?
C20 C21 C25 C27 38.7(5) . . . . ?
C21 C16 C17 C18 -4.0(6) . . . . ?
C21 C16 C17 C22 175.1(3) . . . . ?
C22 C17 C18 C19 -178.9(3) . . . . ?
C28 C29 C30 C31 172.2(3) . . . . ?
C28 C29 C34 C33 -174.3(3) . . . . ?
C29 C30 C31 C32 3.4(6) . . . . ?
C30 C29 C34 C33 3.1(5) . . . . ?
C30 C31 C32 C33 0.6(6) . . . . ?
C31 C32 C33 C34 -2.7(6) . . . . ?
C32 C33 C34 C29 0.8(6) . . . . ?
C34 C29 C30 C31 -5.1(5) . . . . ?
C35 As1 C28 C1 -169.9(3) . . . . ?
C35 As1 C28 C29 14.9(3) . . . . ?
C35 N3 C38 C37 21.6(4) . . . . ?
C35 N3 C38 C44 141.8(3) . . . . ?
C35 N3 C38 C45 -96.4(4) . . . . ?
C35 N3 C46 C47 109.4(4) . . . . ?
C35 N3 C46 C51 -70.6(5) . . . . ?
C35 C36 C37 C38 21.6(4) . . . . ?
C35 C36 C39 C40 178.9(3) . . . . ?
C35 C36 C43 C42 177.8(3) . . . . ?
C36 C37 C38 N3 -25.7(4) . . . . ?
C36 C37 C38 C44 -143.7(3) . . . . ?
C36 C37 C38 C45 90.7(4) . . . . ?
C36 C39 C40 C41 -56.2(4) . . . . ?
C37 C36 C39 C40 -66.3(4) . . . . ?
C37 C36 C43 C42 67.4(4) . . . . ?
C38 N3 C35 As1 -172.8(2) . . . . ?
C38 N3 C35 C36 -8.8(4) . . . . ?
C38 N3 C46 C47 -82.9(4) . . . . ?
C38 N3 C46 C51 97.1(4) . . . . ?
C39 C36 C37 C38 -100.3(4) . . . . ?
C39 C36 C43 C42 -58.6(4) . . . . ?
C39 C40 C41 C42 54.2(4) . . . . ?
C40 C41 C42 C43 -55.6(5) . . . . ?
C41 C42 C43 C36 58.8(4) . . . . ?
C43 C36 C37 C38 137.5(3) . . . . ?
C43 C36 C39 C40 57.7(4) . . . . ?
C46 N3 C35 As1 -3.7(5) . . . . ?
C46 N3 C35 C36 160.3(3) . . . . ?
C46 N3 C38 C37 -147.5(3) . . . . ?
C46 N3 C38 C44 -27.3(5) . . . . ?
C46 N3 C38 C45 94.5(4) . . . . ?
C46 C47 C48 C49 0.4(6) . . . . ?
C46 C47 C52 C53 -132.0(4) . . . . ?
C46 C47 C52 C54 105.4(4) . . . . ?
C46 C51 C55 C56 125.1(5) . . . . ?
C46 C51 C55 C57 -113.2(5) . . . . ?
C47 C46 C51 C50 -2.6(6) . . . . ?
C47 C46 C51 C55 173.6(4) . . . . ?
C47 C48 C49 C50 -2.6(7) . . . . ?
C48 C47 C52 C53 52.8(5) . . . . ?
C48 C47 C52 C54 -69.7(4) . . . . ?
C48 C49 C50 C51 2.2(7) . . . . ?
C49 C50 C51 C46 0.3(6) . . . . ?
C49 C50 C51 C55 -176.3(4) . . . . ?
C50 C51 C55 C56 -58.6(5) . . . . ?
C50 C51 C55 C57 63.1(5) . . . . ?
C51 C46 C47 C48 2.2(6) . . . . ?
C51 C46 C47 C52 -173.0(4) . . . . ?
C52 C47 C48 C49 176.1(4) . . . . ?
As2 C85 C86 C87 140.3(3) . . . . ?
As2 C85 C86 C91 -35.3(5) . . . . ?
As2 C92 C93 C94 -155.5(3) . . . . ?
As2 C92 C93 C96 81.4(4) . . . . ?
As2 C92 C93 C100 -38.8(4) . . . . ?
N4 C58 C85 As2 -67.8(4) . . . . ?
N4 C58 C85 C86 113.7(4) . . . . ?
N4 C59 C60 N5 0.4(4) . . . . ?
N4 C61 C62 C63 -176.1(3) . . . . ?
N4 C61 C62 C67 9.7(5) . . . . ?
N4 C61 C66 C65 177.0(3) . . . . ?
N4 C61 C66 C70 -8.5(5) . . . . ?
N5 C58 C85 As2 118.6(3) . . . . ?
N5 C58 C85 C86 -59.9(5) . . . . ?
N5 C73 C74 C75 178.2(3) . . . . ?
N5 C73 C74 C79 0.8(5) . . . . ?
N5 C73 C78 C77 -178.7(3) . . . . ?
N5 C73 C78 C82 -3.6(5) . . . . ?
N6 C92 C93 C94 4.2(4) . . . . ?
N6 C92 C93 C96 -118.8(4) . . . . ?
N6 C92 C93 C100 121.0(3) . . . . ?
N6 C103 C104 C105 176.2(3) . . . . ?
N6 C103 C104 C109 -5.0(6) . . . . ?
N6 C103 C108 C107 -175.1(3) . . . . ?
N6 C103 C108 C112 8.4(6) . . . . ?
C58 N4 C59 C60 -0.8(4) . . . . ?
C58 N4 C61 C62 85.1(4) . . . . ?
C58 N4 C61 C66 -96.9(4) . . . . ?
C58 N5 C60 C59 0.2(4) . . . . ?
C58 N5 C73 C74 111.9(4) . . . . ?
C58 N5 C73 C78 -72.0(5) . . . . ?
C58 C85 C86 C87 -41.5(5) . . . . ?
C58 C85 C86 C91 142.9(3) . . . . ?
C59 N4 C58 N5 0.9(4) . . . . ?
C59 N4 C58 C85 -173.6(3) . . . . ?
C59 N4 C61 C62 -84.1(4) . . . . ?
C59 N4 C61 C66 93.9(4) . . . . ?
C60 N5 C58 N4 -0.7(4) . . . . ?
C60 N5 C58 C85 174.0(3) . . . . ?
C60 N5 C73 C74 -80.8(4) . . . . ?
C60 N5 C73 C78 95.2(4) . . . . ?
C61 N4 C58 N5 -169.6(3) . . . . ?
C61 N4 C58 C85 15.8(6) . . . . ?
C61 N4 C59 C60 169.9(3) . . . . ?
C61 C62 C63 C64 -2.4(6) . . . . ?
C61 C62 C67 C68 97.3(4) . . . . ?
C61 C62 C67 C69 -139.7(4) . . . . ?
C61 C66 C70 C71 -104.7(4) . . . . ?
C61 C66 C70 C72 130.0(4) . . . . ?
C62 C61 C66 C65 -5.3(6) . . . . ?
C62 C61 C66 C70 169.3(4) . . . . ?
C62 C63 C64 C65 -1.7(7) . . . . ?
C63 C62 C67 C68 -76.5(5) . . . . ?
C63 C62 C67 C69 46.4(5) . . . . ?
C63 C64 C65 C66 2.5(6) . . . . ?
C64 C65 C66 C61 0.8(6) . . . . ?
C64 C65 C66 C70 -173.9(4) . . . . ?
C65 C66 C70 C71 69.6(5) . . . . ?
C65 C66 C70 C72 -55.6(5) . . . . ?
C66 C61 C62 C63 6.0(6) . . . . ?
C66 C61 C62 C67 -168.1(4) . . . . ?
C67 C62 C63 C64 171.8(4) . . . . ?
C73 N5 C58 N4 168.2(3) . . . . ?
C73 N5 C58 C85 -17.0(5) . . . . ?
C73 N5 C60 C59 -169.0(3) . . . . ?
C73 C74 C75 C76 -0.6(6) . . . . ?
C73 C74 C79 C80 96.7(4) . . . . ?
C73 C74 C79 C81 -138.9(4) . . . . ?
C73 C78 C82 C83 -90.5(4) . . . . ?
C73 C78 C82 C84 145.2(4) . . . . ?
C74 C73 C78 C77 -2.9(6) . . . . ?
C74 C73 C78 C82 172.3(3) . . . . ?
C74 C75 C76 C77 -0.7(6) . . . . ?
C75 C74 C79 C80 -80.6(5) . . . . ?
C75 C74 C79 C81 43.7(5) . . . . ?
C75 C76 C77 C78 0.2(6) . . . . ?
C76 C77 C78 C73 1.5(6) . . . . ?
C76 C77 C78 C82 -173.7(4) . . . . ?
C77 C78 C82 C83 84.5(5) . . . . ?
C77 C78 C82 C84 -39.8(5) . . . . ?
C78 C73 C74 C75 2.4(6) . . . . ?
C78 C73 C74 C79 -175.0(3) . . . . ?
C79 C74 C75 C76 176.9(4) . . . . ?
C85 C86 C87 C88 -172.4(3) . . . . ?
C85 C86 C91 C90 173.7(3) . . . . ?
C86 C87 C88 C89 -3.0(6) . . . . ?
C87 C86 C91 C90 -2.0(5) . . . . ?
C87 C88 C89 C90 1.2(6) . . . . ?
C88 C89 C90 C91 0.2(6) . . . . ?
C89 C90 C91 C86 0.2(6) . . . . ?
C91 C86 C87 C88 3.4(5) . . . . ?
C92 As2 C85 C58 167.3(3) . . . . ?
C92 As2 C85 C86 -14.4(3) . . . . ?
C92 N6 C95 C94 -23.9(4) . . . . ?
C92 N6 C95 C101 -145.5(4) . . . . ?
C92 N6 C95 C102 92.9(4) . . . . ?
C92 N6 C103 C104 -98.8(5) . . . . ?
C92 N6 C103 C108 80.4(5) . . . . ?
C92 C93 C94 C95 -19.3(4) . . . . ?
C92 C93 C96 C97 -176.2(3) . . . . ?
C92 C93 C100 C99 -176.9(3) . . . . ?
C93 C94 C95 N6 25.2(4) . . . . ?
C93 C94 C95 C101 144.9(3) . . . . ?
C93 C94 C95 C102 -89.4(4) . . . . ?
C93 C96 C97 C98 54.1(4) . . . . ?
C94 C93 C96 C97 67.5(4) . . . . ?
C94 C93 C100 C99 -67.0(4) . . . . ?
C95 N6 C92 As2 173.9(2) . . . . ?
C95 N6 C92 C93 12.8(4) . . . . ?
C95 N6 C103 C104 89.2(5) . . . . ?
C95 N6 C103 C108 -91.5(5) . . . . ?
C96 C93 C94 C95 104.7(4) . . . . ?
C96 C93 C100 C99 58.7(4) . . . . ?
C96 C97 C98 C99 -52.2(4) . . . . ?
C97 C98 C99 C100 54.1(4) . . . . ?
C98 C99 C100 C93 -57.9(4) . . . . ?
C100 C93 C94 C95 -132.5(3) . . . . ?
C100 C93 C96 C97 -56.9(4) . . . . ?
C103 N6 C92 As2 1.1(5) . . . . ?
C103 N6 C92 C93 -160.0(3) . . . . ?
C103 N6 C95 C94 148.9(3) . . . . ?
C103 N6 C95 C101 27.2(5) . . . . ?
C103 N6 C95 C102 -94.4(4) . . . . ?
C103 C104 C105 C106 -0.7(7) . . . . ?
C103 C104 C109 C110 127.0(4) . . . . ?
C103 C104 C109 C111 -109.8(5) . . . . ?
C103 C108 C112 C113 -115.7(5) . . . . ?
C103 C108 C112 C114 121.1(5) . . . . ?
C104 C103 C108 C107 4.1(6) . . . . ?
C104 C103 C108 C112 -172.4(4) . . . . ?
C104 C105 C106 C107 3.2(8) . . . . ?
C105 C104 C109 C110 -54.2(5) . . . . ?
C105 C104 C109 C111 69.0(5) . . . . ?
C105 C106 C107 C108 -2.0(8) . . . . ?
C106 C107 C108 C103 -1.5(7) . . . . ?
C106 C107 C108 C112 175.3(4) . . . . ?
C107 C108 C112 C113 67.8(5) . . . . ?
C107 C108 C112 C114 -55.4(5) . . . . ?
C108 C103 C104 C105 -3.0(6) . . . . ?
C108 C103 C104 C109 175.8(4) . . . . ?
C109 C104 C105 C106 -179.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.640 -0.814 -0.325 2048.2 495.4 '5 C6 H5 F'
2 0.500 0.000 1.000 395.0 98.5 'C6 H5 F'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2019-06-25
_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 1.234
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# 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_compound3b
_database_code_depnum_ccdc_archive 'CCDC 1966692'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

# was sharma47


_audit_creation_date             2019-08-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H76 As N3, Cl4 Ga'
_chemical_formula_sum            'C57 H76 As Cl4 Ga N3'
_chemical_formula_weight         1089.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H83 As Cl4 Ga N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6066(3)
_cell_length_b                   23.8366(5)
_cell_length_c                   18.7085(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.410(2)
_cell_angle_gamma                90
_cell_volume                     5561.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14472
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      31.7460
_cell_measurement_theta_min      1.8240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2284
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -5 0 0.0758
-2 -5 4 0.0974
-4 2 -5 0.0342
3 5 0 0.1033
-5 -4 5 0.1043
0 4 5 0.1824
1 -3 5 0.0924
-3 5 -1 0.0986

_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.169
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
1.9967 -4.9902 0.0080 -0.1705 -0.0396 0.0657
-2.0022 -4.9821 4.0036 -0.0849 -0.1625 -0.1406
-3.9886 1.9917 -5.0051 0.2840 -0.1312 0.0818
2.9964 4.9867 -0.0035 -0.0263 0.2230 0.0256
-4.9991 -3.9809 4.9995 0.0335 -0.2440 -0.2345
-0.0052 3.9977 4.9941 -0.0164 0.1201 -0.1899
0.9927 -2.9874 5.0036 -0.1843 -0.0014 -0.1308
-2.9942 4.9896 -1.0087 0.2278 -0.0030 -0.0507

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.150
_diffrn_reflns_theta_min         1.709
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  95.00   1.00   16.50    --   26.03  57.00  30.00   87
  2  ω    -43.00  42.00   1.00   16.50    --   26.03 -57.00-120.00   85
  3  ω    -46.00  49.00   1.00   16.50    --   26.03 -38.00 120.00   95
  4  ω     -4.00  40.00   1.00   16.50    --   26.03  77.00   0.00   44
  5  ω      6.00  85.00   1.00   16.50    --   26.03  57.00 120.00   79
  6  ω      1.00  33.00   1.00   16.50    --   26.03  77.00-120.00   32
  7  ω     41.00  58.00   1.00   16.50    --   26.03 -99.00 120.00   17
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0393874000
_diffrn_orient_matrix_UB_12      0.0183783000
_diffrn_orient_matrix_UB_13      -0.0180413000
_diffrn_orient_matrix_UB_21      0.0367399000
_diffrn_orient_matrix_UB_22      0.0226404000
_diffrn_orient_matrix_UB_23      0.0059537000
_diffrn_orient_matrix_UB_31      0.0183079000
_diffrn_orient_matrix_UB_32      -0.0058946000
_diffrn_orient_matrix_UB_33      -0.0332871000
_diffrn_oxdiff_digest_frames     
;
015f2daf9fb27c5f104656a7f67176d58b0045768a8
;
_diffrn_oxdiff_digest_hkl        
;
0128ce2c39cadf98e98df035838efb1740eb51
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13268
_reflns_number_total             17861
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         17861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.011
_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)+(0.0400P)²+1.8661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C52(H52), C55(H55)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C48(H48), C49(H49), C50(H50)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_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 0.23955(2) 0.38660(2) 0.79414(2) 0.01456(4) Uani 1 1 d . . . . .
N1 N 0.19358(11) 0.35460(6) 0.62001(8) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.34690(12) 0.39010(6) 0.60173(8) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.24973(11) 0.38031(6) 0.94303(8) 0.0147(3) Uani 1 1 d . . . . .
C1 C 0.29359(13) 0.36906(7) 0.65534(10) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.18689(15) 0.36663(8) 0.54693(10) 0.0201(4) Uani 1 1 d . . . . .
H2 H 0.127619 0.360790 0.511849 0.024 Uiso 1 1 calc R . . . .
C3 C 0.28129(15) 0.38816(8) 0.53613(10) 0.0199(4) Uani 1 1 d . . . . .
H3 H 0.299411 0.399787 0.492021 0.024 Uiso 1 1 calc R . . . .
C4 C 0.10141(14) 0.32955(8) 0.64589(9) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.10153(15) 0.27157(8) 0.65984(10) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.00431(16) 0.24886(8) 0.67319(10) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.000986 0.210941 0.684329 0.029 Uiso 1 1 calc R . . . .
C7 C -0.08715(16) 0.28123(9) 0.67029(11) 0.0262(4) Uani 1 1 d . . . . .
H7 H -0.151526 0.264536 0.677250 0.031 Uiso 1 1 calc R . . . .
C8 C -0.08376(15) 0.33791(9) 0.65722(10) 0.0238(4) Uani 1 1 d . . . . .
H8 H -0.145818 0.359190 0.656087 0.029 Uiso 1 1 calc R . . . .
C9 C 0.01127(14) 0.36400(8) 0.64562(10) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.20150(16) 0.23605(8) 0.66015(11) 0.0236(4) Uani 1 1 d . . . . .
H10 H 0.262194 0.257892 0.684356 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2251(2) 0.22248(10) 0.58393(12) 0.0372(5) Uani 1 1 d . . . . .
H11A H 0.167692 0.200384 0.558934 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.291027 0.201816 0.587181 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.231495 0.256762 0.557952 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.19767(18) 0.18143(8) 0.70213(12) 0.0317(5) Uani 1 1 d . . . . .
H12A H 0.177791 0.189280 0.748720 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.267008 0.163952 0.708083 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.145783 0.156663 0.676001 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.01408(15) 0.42699(8) 0.63472(11) 0.0237(4) Uani 1 1 d . . . . .
H13 H 0.088488 0.437707 0.632175 0.028 Uiso 1 1 calc R . . . .
C14 C -0.05395(17) 0.44428(10) 0.56354(12) 0.0310(5) Uani 1 1 d . . . . .
H14A H -0.026371 0.426647 0.523943 0.046 Uiso 1 1 calc GR . . . .
H14B H -0.051269 0.484294 0.558252 0.046 Uiso 1 1 calc GR . . . .
H14C H -0.126845 0.432738 0.563796 0.046 Uiso 1 1 calc GR . . . .
C15 C -0.02171(18) 0.45804(9) 0.69854(12) 0.0310(5) Uani 1 1 d . . . . .
H15A H -0.096199 0.450549 0.699951 0.046 Uiso 1 1 calc GR . . . .
H15B H -0.011453 0.497632 0.693081 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.020020 0.445450 0.742671 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.45083(13) 0.41688(7) 0.60710(9) 0.0161(3) Uani 1 1 d . . . . .
C17 C 0.53073(15) 0.38863(8) 0.57680(10) 0.0197(4) Uani 1 1 d . . . . .
C18 C 0.62863(15) 0.41598(9) 0.57758(11) 0.0269(4) Uani 1 1 d . . . . .
H18 H 0.683864 0.398099 0.558603 0.032 Uiso 1 1 calc R . . . .
C19 C 0.64470(17) 0.46901(9) 0.60600(12) 0.0311(5) Uani 1 1 d . . . . .
H19 H 0.710760 0.486475 0.606420 0.037 Uiso 1 1 calc R . . . .
C20 C 0.56345(17) 0.49661(9) 0.63398(11) 0.0280(4) Uani 1 1 d . . . . .
H20 H 0.575660 0.532537 0.652782 0.034 Uiso 1 1 calc R . . . .
C21 C 0.46369(15) 0.47164(8) 0.63456(10) 0.0204(4) Uani 1 1 d . . . . .
C22 C 0.51385(16) 0.33144(8) 0.54124(12) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.448139 0.315203 0.554684 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4993(2) 0.33707(10) 0.45856(13) 0.0379(5) Uani 1 1 d . . . . .
H23A H 0.440257 0.361760 0.442939 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.484914 0.300829 0.436924 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.563530 0.352146 0.444174 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.60589(19) 0.29123(10) 0.56532(14) 0.0406(6) Uani 1 1 d . . . . .
H24A H 0.669619 0.304477 0.548292 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.588030 0.254632 0.545746 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.618091 0.289196 0.617123 0.061 Uiso 1 1 calc GR . . . .
C25 C 0.37285(17) 0.50337(8) 0.66187(11) 0.0261(4) Uani 1 1 d . . . . .
H25 H 0.337334 0.477496 0.691483 0.031 Uiso 1 1 calc R . . . .
C26 C 0.28884(19) 0.52344(10) 0.59934(14) 0.0383(5) Uani 1 1 d . . . . .
H26A H 0.321553 0.549128 0.569607 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.231436 0.541952 0.618426 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.260995 0.491776 0.570879 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.4116(2) 0.55383(9) 0.70877(13) 0.0390(6) Uani 1 1 d . . . . .
H27A H 0.466836 0.542152 0.746737 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.352742 0.569347 0.729433 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.439755 0.581734 0.679630 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.33408(13) 0.36435(7) 0.72997(9) 0.0144(3) Uani 1 1 d . . . . .
C29 C 0.45071(14) 0.35477(7) 0.75031(9) 0.0164(3) Uani 1 1 d . . . . .
C30 C 0.49676(14) 0.30438(8) 0.73172(10) 0.0201(4) Uani 1 1 d . . . . .
H30 H 0.455036 0.278386 0.703092 0.024 Uiso 1 1 calc R . . . .
C31 C 0.60407(15) 0.29277(9) 0.75555(11) 0.0265(4) Uani 1 1 d . . . . .
H31 H 0.633129 0.258540 0.744490 0.032 Uiso 1 1 calc R . . . .
C32 C 0.66741(16) 0.33197(10) 0.79556(12) 0.0306(5) Uani 1 1 d . . . . .
H32 H 0.739199 0.324108 0.811619 0.037 Uiso 1 1 calc R . . . .
C33 C 0.62455(16) 0.38308(9) 0.81198(12) 0.0284(4) Uani 1 1 d . . . . .
H33 H 0.668222 0.410065 0.837304 0.034 Uiso 1 1 calc R . . . .
C34 C 0.51665(15) 0.39399(8) 0.79067(10) 0.0215(4) Uani 1 1 d . . . . .
H34 H 0.487752 0.427821 0.803377 0.026 Uiso 1 1 calc R . . . .
C35 C 0.28754(13) 0.35506(7) 0.88824(9) 0.0146(3) Uani 1 1 d . . . . .
C36 C 0.34154(14) 0.29959(7) 0.91494(10) 0.0169(3) Uani 1 1 d . . . . .
C37 C 0.31231(14) 0.29515(7) 0.99222(10) 0.0177(3) Uani 1 1 d . . . . .
H37A H 0.249846 0.271408 0.992340 0.021 Uiso 1 1 calc R . . . .
H37B H 0.371487 0.279058 1.024729 0.021 Uiso 1 1 calc R . . . .
C38 C 0.28878(14) 0.35435(7) 1.01621(9) 0.0166(3) Uani 1 1 d . . . . .
C39 C 0.46377(14) 0.29613(8) 0.91515(11) 0.0226(4) Uani 1 1 d . . . . .
H39A H 0.479787 0.304719 0.867185 0.027 Uiso 1 1 calc R . . . .
H39B H 0.499030 0.323994 0.948218 0.027 Uiso 1 1 calc R . . . .
C40 C 0.50832(17) 0.23767(9) 0.93784(12) 0.0305(5) Uani 1 1 d . . . . .
H40A H 0.584005 0.236371 0.933454 0.037 Uiso 1 1 calc R . . . .
H40B H 0.501296 0.231237 0.988134 0.037 Uiso 1 1 calc R . . . .
C41 C 0.45003(19) 0.19147(9) 0.89187(12) 0.0356(5) Uani 1 1 d . . . . .
H41A H 0.464540 0.195010 0.842566 0.043 Uiso 1 1 calc R . . . .
H41B H 0.476560 0.155245 0.910150 0.043 Uiso 1 1 calc R . . . .
C42 C 0.32988(18) 0.19455(8) 0.89269(12) 0.0296(5) Uani 1 1 d . . . . .
H42A H 0.314718 0.187939 0.941350 0.036 Uiso 1 1 calc R . . . .
H42B H 0.294174 0.165646 0.861512 0.036 Uiso 1 1 calc R . . . .
C43 C 0.28702(16) 0.25215(7) 0.86671(10) 0.0209(4) Uani 1 1 d . . . . .
H43A H 0.210235 0.253401 0.867239 0.025 Uiso 1 1 calc R . . . .
H43B H 0.299668 0.257950 0.817332 0.025 Uiso 1 1 calc R . . . .
C44 C 0.38972(15) 0.38438(8) 1.05284(11) 0.0231(4) Uani 1 1 d . . . . .
H44A H 0.441336 0.386406 1.019946 0.035 Uiso 1 1 calc GR . . . .
H44B H 0.419701 0.363931 1.095232 0.035 Uiso 1 1 calc GR . . . .
H44C H 0.371399 0.421611 1.066308 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.20513(15) 0.35685(8) 1.06651(10) 0.0217(4) Uani 1 1 d . . . . .
H45A H 0.189033 0.395317 1.075685 0.032 Uiso 1 1 calc GR . . . .
H45B H 0.232172 0.338643 1.111248 0.032 Uiso 1 1 calc GR . . . .
H45C H 0.141124 0.338170 1.044503 0.032 Uiso 1 1 calc GR . . . .
C46 C 0.17235(14) 0.42553(7) 0.93288(9) 0.0160(3) Uani 1 1 d . . . . .
C47 C 0.06264(14) 0.41113(8) 0.91929(10) 0.0184(3) Uani 1 1 d . . . . .
C48 C -0.01068(16) 0.45509(8) 0.90572(11) 0.0240(4) Uani 1 1 d . . . . .
H48 H -0.083527 0.446950 0.896271 0.029 Uiso 1 1 calc R . . . .
C49 C 0.02207(16) 0.51021(9) 0.90597(11) 0.0271(4) Uani 1 1 d . . . . .
H49 H -0.028438 0.538726 0.896818 0.032 Uiso 1 1 calc R . . . .
C50 C 0.12945(16) 0.52310(8) 0.91976(11) 0.0246(4) Uani 1 1 d . . . . .
H50 H 0.150655 0.560473 0.919839 0.030 Uiso 1 1 calc R . . . .
C51 C 0.20733(15) 0.48130(8) 0.93363(10) 0.0193(4) Uani 1 1 d . . . . .
C52 C 0.02100(14) 0.35108(8) 0.91665(10) 0.0203(4) Uani 1 1 d . . . . .
H52 H 0.081335 0.326284 0.933943 0.024 Uiso 1 1 calc R . . . .
C53 C -0.02351(15) 0.33374(9) 0.83952(11) 0.0258(4) Uani 1 1 d . . . . .
H53A H -0.079870 0.359003 0.820327 0.039 Uiso 1 1 calc GR . . . .
H53B H -0.051386 0.296272 0.839650 0.039 Uiso 1 1 calc GR . . . .
H53C H 0.032741 0.335061 0.810069 0.039 Uiso 1 1 calc GR . . . .
C54 C -0.06514(15) 0.34317(9) 0.96626(11) 0.0273(4) Uani 1 1 d . . . . .
H54A H -0.036821 0.354634 1.014478 0.041 Uiso 1 1 calc GR . . . .
H54B H -0.085536 0.304374 0.966476 0.041 Uiso 1 1 calc GR . . . .
H54C H -0.126775 0.365571 0.948762 0.041 Uiso 1 1 calc GR . . . .
C55 C 0.32470(15) 0.49810(8) 0.94706(10) 0.0216(4) Uani 1 1 d . . . . .
H55 H 0.367520 0.463722 0.954584 0.026 Uiso 1 1 calc R . . . .
C56 C 0.35685(17) 0.52850(9) 0.88148(12) 0.0293(4) Uani 1 1 d . . . . .
H56A H 0.341105 0.505090 0.839515 0.044 Uiso 1 1 calc GR . . . .
H56B H 0.432254 0.536545 0.890016 0.044 Uiso 1 1 calc GR . . . .
H56C H 0.317351 0.562936 0.873764 0.044 Uiso 1 1 calc GR . . . .
C57 C 0.34953(18) 0.53400(9) 1.01536(12) 0.0305(5) Uani 1 1 d . . . . .
H57A H 0.315126 0.569844 1.007275 0.046 Uiso 1 1 calc GR . . . .
H57B H 0.425632 0.539229 1.026754 0.046 Uiso 1 1 calc GR . . . .
H57C H 0.323384 0.515444 1.054856 0.046 Uiso 1 1 calc GR . . . .
Ga1 Ga 0.18775(2) 0.39209(2) 0.26141(2) 0.01971(5) Uani 1 1 d . . . . .
Cl1 Cl 0.04106(4) 0.35749(2) 0.20139(3) 0.02660(10) Uani 1 1 d . . . . .
Cl2 Cl 0.15904(4) 0.41226(2) 0.37043(3) 0.02598(10) Uani 1 1 d . . . . .
Cl3 Cl 0.31707(4) 0.33071(2) 0.27038(3) 0.03494(12) Uani 1 1 d . . . . .
Cl4 Cl 0.23849(4) 0.46687(2) 0.20901(3) 0.02681(10) Uani 1 1 d . . . . .


_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 C28 1.8870(16) . ?
As1 C35 1.9285(17) . ?
N1 C1 1.379(2) . ?
N1 C2 1.387(2) . ?
N1 C4 1.451(2) . ?
N2 C1 1.381(2) . ?
N2 C3 1.377(2) . ?
N2 C16 1.448(2) . ?
N3 C35 1.335(2) . ?
N3 C38 1.517(2) . ?
N3 C46 1.447(2) . ?
C1 C28 1.419(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(3) . ?
C4 C9 1.401(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.518(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(3) . ?
C9 C13 1.516(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.533(3) . ?
C10 C12 1.525(3) . ?
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 H13 0.9800 . ?
C13 C14 1.531(3) . ?
C13 C15 1.528(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.399(2) . ?
C16 C21 1.404(2) . ?
C17 C18 1.394(3) . ?
C17 C22 1.518(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(3) . ?
C21 C25 1.522(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.537(3) . ?
C22 C24 1.522(3) . ?
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 H25 0.9800 . ?
C25 C26 1.535(3) . ?
C25 C27 1.526(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.482(2) . ?
C29 C30 1.400(2) . ?
C29 C34 1.397(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.537(2) . ?
C36 C37 1.547(2) . ?
C36 C39 1.543(2) . ?
C36 C43 1.544(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.523(2) . ?
C38 C44 1.532(3) . ?
C38 C45 1.514(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.539(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.519(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.519(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.529(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
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 C47 1.412(2) . ?
C46 C51 1.400(2) . ?
C47 C48 1.396(3) . ?
C47 C52 1.523(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.375(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.396(3) . ?
C51 C55 1.518(3) . ?
C52 H52 0.9800 . ?
C52 C53 1.527(3) . ?
C52 C54 1.540(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9800 . ?
C55 C56 1.530(3) . ?
C55 C57 1.532(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
Ga1 Cl1 2.1803(5) . ?
Ga1 Cl2 2.1769(5) . ?
Ga1 Cl3 2.1786(5) . ?
Ga1 Cl4 2.1749(5) . ?

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
C28 As1 C35 109.16(7) . . ?
C1 N1 C2 109.90(14) . . ?
C1 N1 C4 131.56(15) . . ?
C2 N1 C4 118.53(15) . . ?
C1 N2 C16 129.91(15) . . ?
C3 N2 C1 110.04(15) . . ?
C3 N2 C16 119.75(14) . . ?
C35 N3 C38 113.80(14) . . ?
C35 N3 C46 122.98(15) . . ?
C46 N3 C38 123.06(13) . . ?
N1 C1 N2 104.51(15) . . ?
N1 C1 C28 128.61(15) . . ?
N2 C1 C28 126.88(15) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.51(16) . . ?
C3 C2 H2 126.2 . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.05(16) . . ?
C2 C3 H3 126.0 . . ?
C5 C4 N1 119.15(16) . . ?
C9 C4 N1 116.49(16) . . ?
C9 C4 C5 123.73(16) . . ?
C4 C5 C10 121.83(16) . . ?
C6 C5 C4 115.93(17) . . ?
C6 C5 C10 122.24(17) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.74(19) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.55(17) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.04(18) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 123.08(16) . . ?
C8 C9 C4 116.92(18) . . ?
C8 C9 C13 119.99(17) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C11 112.86(17) . . ?
C5 C10 C12 112.92(16) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C12 C10 C11 108.91(17) . . ?
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 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 111.24(17) . . ?
C9 C13 C15 111.05(16) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 110.94(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.24(16) . . ?
C17 C16 C21 123.00(16) . . ?
C21 C16 N2 119.37(15) . . ?
C16 C17 C22 123.15(16) . . ?
C18 C17 C16 117.35(17) . . ?
C18 C17 C22 119.45(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.95(18) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.55(18) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.28(19) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.20(16) . . ?
C20 C21 C16 116.79(17) . . ?
C20 C21 C25 120.99(18) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C23 110.56(17) . . ?
C17 C22 C24 112.58(19) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C24 C22 C23 109.08(18) . . ?
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 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 111.60(17) . . ?
C21 C25 C27 113.02(18) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 108.65(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 As1 115.72(12) . . ?
C1 C28 C29 117.74(14) . . ?
C29 C28 As1 125.12(12) . . ?
C30 C29 C28 120.04(16) . . ?
C34 C29 C28 121.69(16) . . ?
C34 C29 C30 118.22(17) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.73(18) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.96(19) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.22(19) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.98(19) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.78(18) . . ?
C33 C34 H34 119.6 . . ?
N3 C35 As1 115.18(12) . . ?
N3 C35 C36 109.22(14) . . ?
C36 C35 As1 134.19(12) . . ?
C35 C36 C37 102.00(13) . . ?
C35 C36 C39 116.21(15) . . ?
C35 C36 C43 107.57(14) . . ?
C39 C36 C37 111.62(15) . . ?
C39 C36 C43 108.75(15) . . ?
C43 C36 C37 110.46(14) . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.17(14) . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
N3 C38 C37 99.41(13) . . ?
N3 C38 C44 110.60(14) . . ?
C37 C38 C44 112.33(15) . . ?
C45 C38 N3 112.42(14) . . ?
C45 C38 C37 113.77(15) . . ?
C45 C38 C44 108.19(15) . . ?
C36 C39 H39A 109.2 . . ?
C36 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C36 111.92(16) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 C39 111.93(17) . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.09(17) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 C43 110.30(18) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C36 C43 H43A 109.3 . . ?
C36 C43 H43B 109.3 . . ?
C42 C43 C36 111.44(16) . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N3 117.80(15) . . ?
C51 C46 N3 120.03(15) . . ?
C51 C46 C47 122.11(16) . . ?
C46 C47 C52 123.94(16) . . ?
C48 C47 C46 117.09(17) . . ?
C48 C47 C52 118.94(17) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.70(18) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.02(18) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.44(18) . . ?
C51 C50 H50 119.3 . . ?
C46 C51 C55 123.37(16) . . ?
C50 C51 C46 117.63(17) . . ?
C50 C51 C55 118.98(17) . . ?
C47 C52 H52 108.0 . . ?
C47 C52 C53 111.23(16) . . ?
C47 C52 C54 111.45(16) . . ?
C53 C52 H52 108.0 . . ?
C53 C52 C54 110.03(15) . . ?
C54 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55 107.8 . . ?
C51 C55 C56 111.00(16) . . ?
C51 C55 C57 111.15(16) . . ?
C56 C55 H55 107.8 . . ?
C56 C55 C57 111.01(16) . . ?
C57 C55 H55 107.8 . . ?
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 . . ?
Cl2 Ga1 Cl1 108.74(2) . . ?
Cl2 Ga1 Cl3 107.53(2) . . ?
Cl3 Ga1 Cl1 110.75(2) . . ?
Cl4 Ga1 Cl1 111.17(2) . . ?
Cl4 Ga1 Cl2 109.96(2) . . ?
Cl4 Ga1 Cl3 108.60(2) . . ?

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 C28 C29 C30 127.86(16) . . . . ?
As1 C28 C29 C34 -49.4(2) . . . . ?
As1 C35 C36 C37 -157.75(14) . . . . ?
As1 C35 C36 C39 80.6(2) . . . . ?
As1 C35 C36 C43 -41.5(2) . . . . ?
N1 C1 C28 As1 -43.1(2) . . . . ?
N1 C1 C28 C29 149.76(17) . . . . ?
N1 C2 C3 N2 -0.4(2) . . . . ?
N1 C4 C5 C6 -170.00(16) . . . . ?
N1 C4 C5 C10 9.9(3) . . . . ?
N1 C4 C9 C8 168.29(16) . . . . ?
N1 C4 C9 C13 -12.8(3) . . . . ?
N2 C1 C28 As1 136.11(15) . . . . ?
N2 C1 C28 C29 -31.0(3) . . . . ?
N2 C16 C17 C18 175.81(17) . . . . ?
N2 C16 C17 C22 -1.8(3) . . . . ?
N2 C16 C21 C20 -175.86(17) . . . . ?
N2 C16 C21 C25 2.5(3) . . . . ?
N3 C35 C36 C37 7.58(18) . . . . ?
N3 C35 C36 C39 -114.06(17) . . . . ?
N3 C35 C36 C43 123.82(15) . . . . ?
N3 C46 C47 C48 -176.60(16) . . . . ?
N3 C46 C47 C52 1.7(2) . . . . ?
N3 C46 C51 C50 176.67(16) . . . . ?
N3 C46 C51 C55 -2.0(3) . . . . ?
C1 N1 C2 C3 0.2(2) . . . . ?
C1 N1 C4 C5 -77.4(2) . . . . ?
C1 N1 C4 C9 111.3(2) . . . . ?
C1 N2 C3 C2 0.4(2) . . . . ?
C1 N2 C16 C17 114.4(2) . . . . ?
C1 N2 C16 C21 -72.6(2) . . . . ?
C1 C28 C29 C30 -66.4(2) . . . . ?
C1 C28 C29 C34 116.35(19) . . . . ?
C2 N1 C1 N2 0.03(19) . . . . ?
C2 N1 C1 C28 179.40(17) . . . . ?
C2 N1 C4 C5 101.4(2) . . . . ?
C2 N1 C4 C9 -69.9(2) . . . . ?
C3 N2 C1 N1 -0.26(19) . . . . ?
C3 N2 C1 C28 -179.65(17) . . . . ?
C3 N2 C16 C17 -72.6(2) . . . . ?
C3 N2 C16 C21 100.4(2) . . . . ?
C4 N1 C1 N2 178.89(17) . . . . ?
C4 N1 C1 C28 -1.7(3) . . . . ?
C4 N1 C2 C3 -178.81(16) . . . . ?
C4 C5 C6 C7 2.2(3) . . . . ?
C4 C5 C10 C11 -77.1(2) . . . . ?
C4 C5 C10 C12 158.87(17) . . . . ?
C4 C9 C13 C14 113.7(2) . . . . ?
C4 C9 C13 C15 -122.2(2) . . . . ?
C5 C4 C9 C8 -2.6(3) . . . . ?
C5 C4 C9 C13 176.39(17) . . . . ?
C5 C6 C7 C8 -3.0(3) . . . . ?
C6 C5 C10 C11 102.8(2) . . . . ?
C6 C5 C10 C12 -21.3(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C7 C8 C9 C4 1.8(3) . . . . ?
C7 C8 C9 C13 -177.20(18) . . . . ?
C8 C9 C13 C14 -67.4(2) . . . . ?
C8 C9 C13 C15 56.7(2) . . . . ?
C9 C4 C5 C6 0.6(3) . . . . ?
C9 C4 C5 C10 -179.49(17) . . . . ?
C10 C5 C6 C7 -177.70(18) . . . . ?
C16 N2 C1 N1 173.24(16) . . . . ?
C16 N2 C1 C28 -6.2(3) . . . . ?
C16 N2 C3 C2 -173.85(16) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C16 C17 C22 C23 103.8(2) . . . . ?
C16 C17 C22 C24 -133.9(2) . . . . ?
C16 C21 C25 C26 -74.1(2) . . . . ?
C16 C21 C25 C27 163.05(18) . . . . ?
C17 C16 C21 C20 -3.3(3) . . . . ?
C17 C16 C21 C25 175.07(18) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C17 C22 C23 -73.8(2) . . . . ?
C18 C17 C22 C24 48.5(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 1.5(3) . . . . ?
C19 C20 C21 C25 -176.83(19) . . . . ?
C20 C21 C25 C26 104.1(2) . . . . ?
C20 C21 C25 C27 -18.7(3) . . . . ?
C21 C16 C17 C18 3.1(3) . . . . ?
C21 C16 C17 C22 -174.56(18) . . . . ?
C22 C17 C18 C19 176.6(2) . . . . ?
C28 C29 C30 C31 -174.57(17) . . . . ?
C28 C29 C34 C33 176.98(18) . . . . ?
C29 C30 C31 C32 -2.6(3) . . . . ?
C30 C29 C34 C33 -0.3(3) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 C34 2.6(3) . . . . ?
C32 C33 C34 C29 -2.4(3) . . . . ?
C34 C29 C30 C31 2.8(3) . . . . ?
C35 As1 C28 C1 161.31(12) . . . . ?
C35 As1 C28 C29 -32.66(16) . . . . ?
C35 N3 C38 C37 -25.21(18) . . . . ?
C35 N3 C38 C44 93.06(17) . . . . ?
C35 N3 C38 C45 -145.90(15) . . . . ?
C35 N3 C46 C47 86.0(2) . . . . ?
C35 N3 C46 C51 -91.3(2) . . . . ?
C35 C36 C37 C38 -23.22(18) . . . . ?
C35 C36 C39 C40 -176.12(16) . . . . ?
C35 C36 C43 C42 -175.80(15) . . . . ?
C36 C37 C38 N3 28.39(17) . . . . ?
C36 C37 C38 C44 -88.58(18) . . . . ?
C36 C37 C38 C45 148.08(15) . . . . ?
C36 C39 C40 C41 54.3(2) . . . . ?
C37 C36 C39 C40 67.5(2) . . . . ?
C37 C36 C43 C42 -65.25(19) . . . . ?
C38 N3 C35 As1 179.82(11) . . . . ?
C38 N3 C35 C36 11.40(19) . . . . ?
C38 N3 C46 C47 -89.1(2) . . . . ?
C38 N3 C46 C51 93.6(2) . . . . ?
C39 C36 C37 C38 101.53(17) . . . . ?
C39 C36 C43 C42 57.6(2) . . . . ?
C39 C40 C41 C42 -54.7(2) . . . . ?
C40 C41 C42 C43 57.0(2) . . . . ?
C41 C42 C43 C36 -59.4(2) . . . . ?
C43 C36 C37 C38 -137.35(15) . . . . ?
C43 C36 C39 C40 -54.6(2) . . . . ?
C46 N3 C35 As1 4.2(2) . . . . ?
C46 N3 C35 C36 -164.18(15) . . . . ?
C46 N3 C38 C37 150.36(15) . . . . ?
C46 N3 C38 C44 -91.37(19) . . . . ?
C46 N3 C38 C45 29.7(2) . . . . ?
C46 C47 C48 C49 -0.4(3) . . . . ?
C46 C47 C52 C53 -108.77(19) . . . . ?
C46 C47 C52 C54 128.05(19) . . . . ?
C46 C51 C55 C56 117.9(2) . . . . ?
C46 C51 C55 C57 -118.0(2) . . . . ?
C47 C46 C51 C50 -0.5(3) . . . . ?
C47 C46 C51 C55 -179.15(16) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C48 C47 C52 C53 69.5(2) . . . . ?
C48 C47 C52 C54 -53.7(2) . . . . ?
C48 C49 C50 C51 0.1(3) . . . . ?
C49 C50 C51 C46 0.1(3) . . . . ?
C49 C50 C51 C55 178.85(18) . . . . ?
C50 C51 C55 C56 -60.7(2) . . . . ?
C50 C51 C55 C57 63.3(2) . . . . ?
C51 C46 C47 C48 0.6(3) . . . . ?
C51 C46 C47 C52 178.90(17) . . . . ?
C52 C47 C48 C49 -178.77(18) . . . . ?

_olex2_date_sample_data_collection 2019-08-13
_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 1.650
_oxdiff_exptl_absorpt_empirical_full_min 0.668
####################################################################### 
# 
# 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_compound4a
_database_code_depnum_ccdc_archive 'CCDC 1966693'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

# was sharma32


_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5757)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
georg.stammler@uni-bielefeld.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 As N3, 2(Cl4 Ga1)'
_chemical_formula_sum            'C54 H72 As Cl8 Ga2 N3'
_chemical_formula_weight         1261.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H72AsCl8Ga2N3
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.8893(4)
_cell_length_b                   26.1136(4)
_cell_length_c                   24.2536(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11963.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30043
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.0000
_cell_measurement_theta_min      3.3360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.283
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.51a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0437
0 0 -1 0.0016
-1 0 0 0.0816
1 0 0 0.0874
1 1 0 0.0688
0 1 0 0.1108
0 -1 0 0.1328

_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.045
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
0.0051 0.0028 1.0012 0.0003 0.0632 -0.0070
-0.0051 -0.0028 -1.0012 -0.0003 -0.0632 0.0070
-1.0022 -0.0019 0.0065 0.0755 0.0029 0.0313
1.0022 0.0019 -0.0065 -0.0755 -0.0029 -0.0313
1.0014 1.0022 -0.0075 -0.0981 0.0033 0.0229
-0.0008 1.0003 -0.0010 -0.0227 0.0062 0.0541
0.0008 -1.0003 0.0010 0.0227 -0.0062 -0.0541

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            141043
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.385
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  32.00   1.00   12.50    --  -38.50  37.00 -90.00   91
  2  ω    -59.00  33.00   1.00   12.50    --  -38.50  37.00  30.00   92
  3  ω    -91.00  -5.00   1.00   12.50    --  -38.50 125.00  90.00   86
  4  ω   -116.00  -5.00   1.00   12.50    --  -38.50 -19.00-150.00  111
  5  ω    -54.00 -13.00   1.00   12.50    --  -38.50 -57.00-180.00   41
  6  ω     13.00 109.00   1.00   12.50    --   42.70  77.00 -30.00   96
  7  ω     14.00  93.00   1.00   12.50    --   42.70  77.00  30.00   79
  8  ω     23.00  83.00   1.00   12.50    --   42.70-125.00 -30.00   60
  9  ω     26.00  73.00   1.00   12.50    --   42.70-125.00  90.00   47
 10  ω     13.00  78.00   1.00   12.50    --   42.70  77.00-180.00   65
 11  ω     15.00 114.00   1.00   12.50    --   42.70  77.00  90.00   99
 12  ω     62.00  89.00   1.00   12.50    --   42.70  77.00 -90.00   27
 13  ω     13.00  46.00   1.00   12.50    --   42.70  77.00 -90.00   33
 14  ω     22.00  72.00   1.00   12.50    --   42.70  37.00 -30.00   50
 15  ω     81.00 177.00   1.00   50.00    --  111.00  77.00 120.00   96
 16  ω     42.00 119.00   1.00   50.00    --  111.00-126.00 -57.82   77
 17  ω    137.00 164.00   1.00   50.00    --  111.00  75.00-100.38   27
 18  ω     83.00 110.00   1.00   50.00    --  111.00  68.00 -68.94   27
 19  ω     87.00 156.00   1.00   50.00    --  111.00  54.00 107.98   69
 20  ω     81.00 108.00   1.00   50.00    --  111.00  75.00-100.38   27
 21  ω     82.00 109.00   1.00   50.00    --  111.00  71.00  -7.45   27
 22  ω     81.00 177.00   1.00   50.00    --  111.00  77.00 -90.00   96
 23  ω     82.00 107.00   1.00   50.00    --  111.00  77.00  90.00   25
 24  ω     89.00 115.00   1.00   50.00    --  111.00  45.00 150.00   26
 25  ω     81.00 178.00   1.00   50.00    --  111.00  77.00 -30.00   97
 26  ω     81.00 150.00   1.00   50.00    --  111.00  77.00-150.00   69
 27  ω     81.00 157.00   1.00   50.00    --  111.00  77.00  30.00   76
 28  ω     31.00 109.00   1.00   50.00    --  111.00 -94.00 -30.00   78
 29  ω     83.00 109.00   1.00   50.00    --  111.00  69.00 110.80   26
 30  ω     81.00 178.00   1.00   50.00    --  111.00  77.00 150.00   97
 31  ω    115.00 140.00   1.00   50.00    --  111.00 -77.00  90.00   25
 32  ω     41.00  95.00   1.00   50.00    --  111.00 -77.00  90.00   54
 33  ω     82.00 145.00   1.00   50.00    --  111.00  71.00  18.21   63
 34  ω     85.00 122.00   1.00   50.00    --  111.00  59.00 -19.22   37
 35  ω     85.00 111.00   1.00   50.00    --  111.00  61.00 -30.00   26
 36  ω     85.00 178.00   1.00   50.00    --  111.00  61.00-120.00   93
 37  ω     81.00 143.00   1.00   50.00    --  111.00  77.00   0.00   62
 38  ω     45.00  90.00   1.00   50.00    --  111.00 -94.00  30.00   45
 39  ω     85.00 111.00   1.00   50.00    --  111.00  61.00  60.00   26
 40  ω     85.00 117.00   1.00   50.00    --  111.00  61.00-180.00   32
 41  ω     83.00 109.00   1.00   50.00    --  111.00  70.00-158.37   26
 42  ω     81.00 107.00   1.00   50.00    --  111.00  77.00-180.00   26
 43  ω    111.00 178.00   1.00   50.00    --  111.00  77.00-180.00   67
 44  ω     81.00 107.00   1.00   50.00    --  111.00  77.00-120.00   26
 45  ω     85.00 111.00   1.00   50.00    --  111.00  61.00  90.00   26
 46  ω     85.00 111.00   1.00   50.00    --  111.00  61.00 -90.00   26
 47  ω     81.00 107.00   1.00   50.00    --  111.00  77.00  60.00   26
 48  ω     81.00 107.00   1.00   50.00    --  111.00  77.00 -60.00   26
 49  ω     85.00 112.00   1.00   50.00    --  111.00  59.00  -1.73   27
 50  ω     85.00 112.00   1.00   50.00    --  111.00  61.00 150.00   27
 51  ω     92.00 153.00   1.00   50.00    --  111.00  44.00 -34.96   61
 52  ω     41.00 102.00   1.00   50.00    --  111.00-125.00 -90.00   61
 53  ω     41.00 118.00   1.00   50.00    --  111.00-125.00-150.00   77
 54  ω     57.00 111.00   1.00   50.00    --  111.00-125.00 -30.00   54
 55  ω     44.00 118.00   1.00   50.00    --  111.00-125.00 120.00   74
 56  ω     84.00 110.00   1.00   50.00    --  111.00  65.00-158.09   26
 57  ω     85.00 121.00   1.00   50.00    --  111.00  59.00  69.39   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0752544000
_diffrn_orient_matrix_UB_12      -0.0227147000
_diffrn_orient_matrix_UB_13      0.0007467000
_diffrn_orient_matrix_UB_21      -0.0025458000
_diffrn_orient_matrix_UB_22      0.0063060000
_diffrn_orient_matrix_UB_23      0.0631155000
_diffrn_orient_matrix_UB_31      -0.0313346000
_diffrn_orient_matrix_UB_32      0.0540896000
_diffrn_orient_matrix_UB_33      -0.0070204000
_diffrn_oxdiff_digest_frames     
;
0100d2e35c0ccb61a6c026838f2be4c61503074fd5f
;
_diffrn_oxdiff_digest_hkl        
;
01d511cffb48b30dc04e1377353e1a219764eb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8619
_reflns_number_total             10879
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.51a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10879
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.085
_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)+(0.0793P)²+44.6112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1792
_refine_special_details          
'Hydrogen atoms were taken into account using a riding model. Both anions were disordered in ratio 89:11, all Ga-Cl distances were restrained to be same, the Ueq values of close to each other lying  atoms were constrained to be same pair wisely.'
_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
 Ga1-Cl1 \\sim Ga1B-Cl1B \\sim Ga1-Cl4 \\sim Ga1B-Cl4B \\sim Ga1-Cl2 \\sim
Ga1B-Cl2B \\sim Ga2B-Cl7B ~
 Ga2-Cl7 \\sim Ga2-Cl8 \\sim Ga2B-Cl8B \\sim Ga2-Cl6 \\sim Ga2B-Cl6B \\sim
Ga2B-Cl5B \\sim Ga2-Cl5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Ga1B) = Uanis(Ga1)
Uanis(Cl4B) = Uanis(Cl4)
Uanis(Cl2B) = Uanis(Cl2)
Uanis(Cl1) = Uanis(Cl1B)
Uanis(Ga2B) = Uanis(Ga2)
Uanis(Cl8B) = Uanis(Cl8)
Uanis(Cl6) = Uanis(Cl6B)
Uanis(Cl5B) = Uanis(Cl5)
Uanis(Cl3) = Uanis(Cl3B)
Uanis(Cl7B) = Uanis(Cl7)
4. Others
 1*[Sof(Ga1)+Sof(Cl1)+Sof(Cl2)+Sof(Cl3)+Sof(Cl4)+Sof(Ga1B)+Sof(Cl1B)+Sof(Cl2B)+
 Sof(Cl3B)+Sof(Cl4B)]-1*[Sof(Ga2)+Sof(Cl5)+Sof(Cl6)+Sof(Cl7)+Sof(Cl8)+Sof(Ga2B)+
 Sof(Cl5B)+Sof(Cl6B)+Sof(Cl7B)+Sof(Cl8B)]=0 with esd of 0
 Sof(Ga1B)=Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(Cl4B)=1-FVAR(1)
 Sof(Ga1)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(Cl4)=FVAR(1)
 Sof(Ga2B)=Sof(Cl5B)=Sof(Cl6B)=Sof(Cl7B)=Sof(Cl8B)=1-FVAR(2)
 Sof(Ga2)=Sof(Cl5)=Sof(Cl6)=Sof(Cl7)=Sof(Cl8)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C49(H49), C52(H52)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C45(H45), C46(H46), C47(H47)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C)
;
_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 0.21203(3) 0.60540(2) 0.39196(2) 0.02434(15) Uani 1 1 d . . . . .
N1 N 0.1989(2) 0.67387(14) 0.53359(16) 0.0236(9) Uani 1 1 d . . . . .
N2 N 0.1204(2) 0.68877(14) 0.47010(16) 0.0234(8) Uani 1 1 d . . . . .
N3 N 0.3137(2) 0.56160(16) 0.31985(17) 0.0280(9) Uani 1 1 d . . . . .
C1 C 0.1873(3) 0.67208(16) 0.47888(18) 0.0196(9) Uani 1 1 d . . . . .
C2 C 0.1401(3) 0.69280(18) 0.5594(2) 0.0265(10) Uani 1 1 d . . . . .
H2 H 0.134793 0.698156 0.597058 0.032 Uiso 1 1 calc R . . . .
C3 C 0.0913(3) 0.70229(18) 0.5201(2) 0.0281(11) Uani 1 1 d . . . . .
H3 H 0.046193 0.715558 0.525735 0.034 Uiso 1 1 calc R . . . .
C4 C 0.2396(3) 0.65755(17) 0.43663(19) 0.0239(10) Uani 1 1 d . . . . .
C5 C 0.2573(3) 0.64778(18) 0.56140(18) 0.0229(10) Uani 1 1 d . . . . .
C6 C 0.2522(3) 0.59394(18) 0.56564(19) 0.0260(10) Uani 1 1 d . . . . .
C7 C 0.3085(3) 0.56897(19) 0.5910(2) 0.0305(11) Uani 1 1 d . . . . .
H7 H 0.307595 0.533448 0.593740 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3655(3) 0.5954(2) 0.6122(2) 0.0292(11) Uani 1 1 d . . . . .
H8 H 0.402927 0.577596 0.628141 0.035 Uiso 1 1 calc R . . . .
C9 C 0.3672(3) 0.6488(2) 0.6100(2) 0.0308(11) Uani 1 1 d . . . . .
H9 H 0.405025 0.666387 0.625499 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3127(3) 0.67587(18) 0.58461(19) 0.0249(10) Uani 1 1 d . . . . .
C11 C 0.1863(3) 0.56411(18) 0.5496(2) 0.0305(11) Uani 1 1 d . . . . .
H11 H 0.156785 0.586311 0.526498 0.037 Uiso 1 1 calc R . . . .
C12 C 0.1449(4) 0.5512(3) 0.6014(3) 0.0495(17) Uani 1 1 d . . . . .
H12A H 0.172021 0.528067 0.623737 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.100894 0.535405 0.591382 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.135749 0.582030 0.621727 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.2021(3) 0.5154(2) 0.5171(3) 0.0404(14) Uani 1 1 d . . . . .
H13A H 0.229988 0.523753 0.485208 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.158482 0.499886 0.505608 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.227901 0.491903 0.539975 0.061 Uiso 1 1 calc GR . . . .
C14 C 0.3138(3) 0.73444(18) 0.5855(2) 0.0290(11) Uani 1 1 d . . . . .
H14 H 0.278808 0.747109 0.558935 0.035 Uiso 1 1 calc R . . . .
C15 C 0.3861(3) 0.7556(2) 0.5700(3) 0.0402(14) Uani 1 1 d . . . . .
H15A H 0.419074 0.748904 0.599245 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.382649 0.791869 0.564129 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.402317 0.739370 0.536777 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.2928(3) 0.7528(2) 0.6431(2) 0.0399(14) Uani 1 1 d . . . . .
H16A H 0.247048 0.739339 0.652429 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.291020 0.789578 0.643532 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.327075 0.741156 0.669441 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.0809(3) 0.68782(18) 0.4182(2) 0.0252(10) Uani 1 1 d . . . . .
C18 C 0.0863(3) 0.72972(18) 0.3826(2) 0.0268(10) Uani 1 1 d . . . . .
C19 C 0.0522(3) 0.72565(19) 0.3321(2) 0.0319(12) Uani 1 1 d . . . . .
H19 H 0.055774 0.752314 0.306880 0.038 Uiso 1 1 calc R . . . .
C20 C 0.0128(3) 0.6825(2) 0.3186(2) 0.0329(12) Uani 1 1 d . . . . .
H20 H -0.008696 0.680087 0.284157 0.040 Uiso 1 1 calc R . . . .
C21 C 0.0055(3) 0.64304(19) 0.3565(2) 0.0310(12) Uani 1 1 d . . . . .
H21 H -0.022921 0.615077 0.347822 0.037 Uiso 1 1 calc R . . . .
C22 C 0.0397(3) 0.64444(18) 0.4072(2) 0.0248(10) Uani 1 1 d . . . . .
C23 C 0.1236(3) 0.77954(19) 0.3979(2) 0.0298(11) Uani 1 1 d . . . . .
H23 H 0.148318 0.774410 0.432978 0.036 Uiso 1 1 calc R . . . .
C24 C 0.1783(3) 0.7956(2) 0.3543(2) 0.0399(14) Uani 1 1 d . . . . .
H24A H 0.210334 0.767696 0.347693 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.204298 0.824708 0.367386 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.154391 0.804255 0.320671 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.0689(4) 0.8224(2) 0.4056(3) 0.0470(16) Uani 1 1 d . . . . .
H25A H 0.043183 0.827258 0.371885 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.092673 0.853568 0.415357 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.036552 0.813064 0.434476 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.0253(3) 0.60269(18) 0.4500(2) 0.0288(11) Uani 1 1 d . . . . .
H26 H 0.060907 0.606186 0.479186 0.035 Uiso 1 1 calc R . . . .
C27 C -0.0469(3) 0.6105(2) 0.4763(2) 0.0381(13) Uani 1 1 d . . . . .
H27A H -0.049817 0.644492 0.491144 0.057 Uiso 1 1 calc GR . . . .
H27B H -0.053405 0.585978 0.505319 0.057 Uiso 1 1 calc GR . . . .
H27C H -0.083074 0.605937 0.448909 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.0316(3) 0.5482(2) 0.4264(3) 0.0379(13) Uani 1 1 d . . . . .
H28A H -0.004257 0.543045 0.398918 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.025475 0.523682 0.455549 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.077483 0.543808 0.410077 0.057 Uiso 1 1 calc GR . . . .
C29 C 0.3066(3) 0.68713(18) 0.43525(19) 0.0248(10) Uani 1 1 d . . . . .
C30 C 0.3707(3) 0.6639(2) 0.4251(2) 0.0299(11) Uani 1 1 d . . . . .
H30 H 0.373679 0.628339 0.424832 0.036 Uiso 1 1 calc R . . . .
C31 C 0.4306(3) 0.6929(2) 0.4154(2) 0.0373(13) Uani 1 1 d . . . . .
H31 H 0.473962 0.676932 0.409543 0.045 Uiso 1 1 calc R . . . .
C32 C 0.4261(3) 0.7461(2) 0.4145(2) 0.0384(13) Uani 1 1 d . . . . .
H32 H 0.465373 0.765726 0.405038 0.046 Uiso 1 1 calc R . . . .
C33 C 0.3628(3) 0.7694(2) 0.4277(2) 0.0372(13) Uani 1 1 d . . . . .
H33 H 0.360171 0.804983 0.428525 0.045 Uiso 1 1 calc R . . . .
C34 C 0.3039(3) 0.74096(19) 0.4395(2) 0.0284(11) Uani 1 1 d . . . . .
H34 H 0.262232 0.757061 0.450368 0.034 Uiso 1 1 calc R . . . .
C35 C 0.2837(3) 0.60477(18) 0.3319(2) 0.0249(10) Uani 1 1 d . . . . .
C36 C 0.2910(3) 0.6442(2) 0.2850(2) 0.0301(11) Uani 1 1 d . . . . .
C37 C 0.3301(3) 0.6119(2) 0.2408(2) 0.0336(12) Uani 1 1 d . . . . .
H37A H 0.296931 0.600544 0.212732 0.040 Uiso 1 1 calc R . . . .
H37B H 0.366481 0.632289 0.223106 0.040 Uiso 1 1 calc R . . . .
C38 C 0.3633(3) 0.5656(2) 0.2695(2) 0.0354(12) Uani 1 1 d . . . . .
C39 C 0.2152(3) 0.6576(2) 0.2666(2) 0.0338(12) Uani 1 1 d . . . . .
H39A H 0.189257 0.626664 0.259807 0.051 Uiso 1 1 calc GR . . . .
H39B H 0.217057 0.677677 0.233495 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.192118 0.676892 0.295138 0.051 Uiso 1 1 calc GR . . . .
C40 C 0.3308(3) 0.6930(2) 0.2987(2) 0.0374(13) Uani 1 1 d . . . . .
H40A H 0.307963 0.710046 0.328865 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.331220 0.715040 0.267052 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.378618 0.684646 0.308816 0.056 Uiso 1 1 calc GR . . . .
C41 C 0.4383(3) 0.5768(2) 0.2897(2) 0.0398(13) Uani 1 1 d . . . . .
H41A H 0.437939 0.607109 0.312114 0.060 Uiso 1 1 calc GR . . . .
H41B H 0.468933 0.581929 0.258633 0.060 Uiso 1 1 calc GR . . . .
H41C H 0.455113 0.548383 0.311145 0.060 Uiso 1 1 calc GR . . . .
C42 C 0.3626(4) 0.5168(2) 0.2357(2) 0.0431(15) Uani 1 1 d . . . . .
H42A H 0.397284 0.519196 0.206894 0.065 Uiso 1 1 calc GR . . . .
H42B H 0.316527 0.512180 0.219738 0.065 Uiso 1 1 calc GR . . . .
H42C H 0.373462 0.488227 0.259065 0.065 Uiso 1 1 calc GR . . . .
C43 C 0.2939(3) 0.51358(18) 0.3478(2) 0.0281(11) Uani 1 1 d . . . . .
C44 C 0.2319(3) 0.48964(19) 0.3287(2) 0.0326(12) Uani 1 1 d . . . . .
C45 C 0.2090(3) 0.4467(2) 0.3583(3) 0.0404(14) Uani 1 1 d . . . . .
H45 H 0.167532 0.430196 0.347688 0.048 Uiso 1 1 calc R . . . .
C46 C 0.2468(4) 0.4281(2) 0.4031(3) 0.0407(14) Uani 1 1 d . . . . .
H46 H 0.230104 0.399659 0.422201 0.049 Uiso 1 1 calc R . . . .
C47 C 0.3088(3) 0.4512(2) 0.4197(2) 0.0361(13) Uani 1 1 d . . . . .
H47 H 0.334134 0.437572 0.449094 0.043 Uiso 1 1 calc R . . . .
C48 C 0.3344(3) 0.49533(19) 0.3926(2) 0.0297(11) Uani 1 1 d . . . . .
C49 C 0.1915(3) 0.5057(2) 0.2774(2) 0.0379(13) Uani 1 1 d . . . . .
H49 H 0.216906 0.534138 0.260038 0.046 Uiso 1 1 calc R . . . .
C50 C 0.1159(4) 0.5234(3) 0.2901(3) 0.0461(15) Uani 1 1 d . . . . .
H50A H 0.091475 0.497068 0.310127 0.069 Uiso 1 1 calc GR . . . .
H50B H 0.091383 0.530235 0.256251 0.069 Uiso 1 1 calc GR . . . .
H50C H 0.117538 0.554038 0.311984 0.069 Uiso 1 1 calc GR . . . .
C51 C 0.1884(4) 0.4608(3) 0.2360(3) 0.0482(16) Uani 1 1 d . . . . .
H51A H 0.235490 0.448641 0.228910 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.167400 0.472337 0.202174 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.160439 0.433562 0.251220 0.072 Uiso 1 1 calc GR . . . .
C52 C 0.4016(3) 0.5195(2) 0.4139(2) 0.0309(11) Uani 1 1 d . . . . .
H52 H 0.409922 0.551062 0.392955 0.037 Uiso 1 1 calc R . . . .
C53 C 0.4648(3) 0.4839(2) 0.4047(2) 0.0364(13) Uani 1 1 d . . . . .
H53A H 0.458233 0.453060 0.425568 0.055 Uiso 1 1 calc GR . . . .
H53B H 0.507367 0.500701 0.416491 0.055 Uiso 1 1 calc GR . . . .
H53C H 0.468345 0.475672 0.366212 0.055 Uiso 1 1 calc GR . . . .
C54 C 0.3946(3) 0.5337(2) 0.4747(2) 0.0339(12) Uani 1 1 d . . . . .
H54A H 0.354665 0.556018 0.479541 0.051 Uiso 1 1 calc GR . . . .
H54B H 0.436839 0.550848 0.486684 0.051 Uiso 1 1 calc GR . . . .
H54C H 0.387844 0.503196 0.496144 0.051 Uiso 1 1 calc GR . . . .
Ga1 Ga 0.00699(6) 0.64509(4) 0.70981(4) 0.0321(2) Uani 0.894(2) 1 d D . P A 1
Cl1 Cl -0.0255(2) 0.61852(17) 0.62842(12) 0.0435(5) Uani 0.894(2) 1 d D . P A 1
Cl2 Cl -0.06545(14) 0.70357(8) 0.73813(9) 0.0696(7) Uani 0.894(2) 1 d D . P A 1
Cl3 Cl 0.0053(4) 0.5825(2) 0.76857(13) 0.0516(8) Uani 0.894(2) 1 d . . P A 1
Cl4 Cl 0.11363(14) 0.67573(10) 0.70524(7) 0.0632(7) Uani 0.894(2) 1 d D . P A 1
Ga1B Ga -0.0169(5) 0.6430(4) 0.7026(4) 0.0321(2) Uani 0.106(2) 1 d D . P A 2
Cl1B Cl -0.035(3) 0.6148(18) 0.6191(10) 0.0435(5) Uani 0.106(2) 1 d D . P A 2
Cl2B Cl -0.1110(10) 0.6822(7) 0.7283(8) 0.0696(7) Uani 0.106(2) 1 d D . P A 2
Cl3B Cl 0.006(4) 0.582(2) 0.7568(18) 0.0516(8) Uani 0.106(2) 1 d . . P A 2
Cl4B Cl 0.0732(11) 0.6942(9) 0.6999(7) 0.0632(7) Uani 0.106(2) 1 d D . P A 2
Ga2 Ga 0.15090(9) 0.87034(6) 0.58522(5) 0.0316(3) Uani 0.894(2) 1 d D . P B 1
Cl5 Cl 0.06205(16) 0.90126(9) 0.53952(12) 0.0489(6) Uani 0.894(2) 1 d D . P B 1
Cl6 Cl 0.19628(17) 0.93011(7) 0.63635(9) 0.0729(9) Uani 0.894(2) 1 d D . P B 1
Cl7 Cl 0.11408(19) 0.80787(9) 0.63693(11) 0.0363(6) Uani 0.894(2) 1 d D . P B 1
Cl8 Cl 0.22955(13) 0.84449(8) 0.52616(10) 0.0625(6) Uani 0.894(2) 1 d D . P B 1
Ga2B Ga 0.1460(9) 0.8737(6) 0.5979(5) 0.0316(3) Uani 0.106(2) 1 d D . P B 2
Cl5B Cl 0.0700(16) 0.8882(12) 0.5336(12) 0.0489(6) Uani 0.106(2) 1 d D . P B 2
Cl6B Cl 0.1540(16) 0.9394(6) 0.6510(8) 0.0729(9) Uani 0.106(2) 1 d D . P B 2
Cl7B Cl 0.104(2) 0.8121(10) 0.6481(12) 0.0363(6) Uani 0.106(2) 1 d D . P B 2
Cl8B Cl 0.2441(10) 0.8626(8) 0.5533(9) 0.0625(6) Uani 0.106(2) 1 d D . 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
As1 C4 1.817(5) . ?
As1 C35 1.988(5) . ?
N1 C1 1.346(6) . ?
N1 C2 1.367(6) . ?
N1 C5 1.461(6) . ?
N2 C1 1.354(6) . ?
N2 C3 1.377(6) . ?
N2 C17 1.464(6) . ?
N3 C35 1.295(7) . ?
N3 C38 1.543(7) . ?
N3 C43 1.474(7) . ?
C1 C4 1.474(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.349(7) . ?
C3 H3 0.9300 . ?
C4 C29 1.482(7) . ?
C5 C6 1.413(7) . ?
C5 C10 1.397(7) . ?
C6 C7 1.390(7) . ?
C6 C11 1.519(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(7) . ?
C10 C14 1.529(6) . ?
C11 H11 0.9800 . ?
C11 C12 1.518(8) . ?
C11 C13 1.526(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.522(8) . ?
C14 C16 1.529(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.396(7) . ?
C17 C22 1.400(7) . ?
C18 C19 1.387(7) . ?
C18 C23 1.526(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(7) . ?
C22 C26 1.530(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.535(8) . ?
C23 C25 1.534(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.518(8) . ?
C26 C28 1.539(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.376(7) . ?
C29 C34 1.411(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.369(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.540(7) . ?
C36 C37 1.553(7) . ?
C36 C39 1.539(8) . ?
C36 C40 1.516(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.530(8) . ?
C38 C41 1.527(8) . ?
C38 C42 1.514(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.406(8) . ?
C43 C48 1.412(7) . ?
C44 C45 1.401(8) . ?
C44 C49 1.520(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.411(8) . ?
C48 C52 1.508(8) . ?
C49 H49 0.9800 . ?
C49 C50 1.532(9) . ?
C49 C51 1.544(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.529(7) . ?
C52 C54 1.527(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
Ga1 Cl1 2.1806(18) . ?
Ga1 Cl2 2.162(2) . ?
Ga1 Cl3 2.168(5) . ?
Ga1 Cl4 2.170(2) . ?
Ga1B Cl1B 2.182(14) . ?
Ga1B Cl2B 2.145(13) . ?
Ga1B Cl3B 2.10(5) . ?
Ga1B Cl4B 2.167(12) . ?
Ga2 Cl5 2.167(2) . ?
Ga2 Cl6 2.170(2) . ?
Ga2 Cl7 2.172(2) . ?
Ga2 Cl8 2.171(2) . ?
Ga2B Cl5B 2.155(14) . ?
Ga2B Cl6B 2.149(13) . ?
Ga2B Cl7B 2.166(14) . ?
Ga2B Cl8B 2.165(13) . ?

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
C4 As1 C35 104.3(2) . . ?
C1 N1 C2 109.3(4) . . ?
C1 N1 C5 124.2(4) . . ?
C2 N1 C5 124.8(4) . . ?
C1 N2 C3 108.4(4) . . ?
C1 N2 C17 127.2(4) . . ?
C3 N2 C17 124.0(4) . . ?
C35 N3 C38 112.7(4) . . ?
C35 N3 C43 121.7(4) . . ?
C43 N3 C38 125.2(4) . . ?
N1 C1 N2 107.3(4) . . ?
N1 C1 C4 125.8(4) . . ?
N2 C1 C4 126.9(4) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.4(4) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.6(5) . . ?
C2 C3 H3 126.2 . . ?
C1 C4 As1 114.5(3) . . ?
C1 C4 C29 117.0(4) . . ?
C29 C4 As1 128.5(4) . . ?
C6 C5 N1 116.5(4) . . ?
C10 C5 N1 120.4(4) . . ?
C10 C5 C6 123.0(4) . . ?
C5 C6 C11 123.2(5) . . ?
C7 C6 C5 116.6(5) . . ?
C7 C6 C11 119.9(4) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C14 122.7(4) . . ?
C9 C10 C5 117.7(4) . . ?
C9 C10 C14 119.5(5) . . ?
C6 C11 H11 108.1 . . ?
C6 C11 C13 113.6(5) . . ?
C12 C11 C6 108.9(5) . . ?
C12 C11 H11 108.1 . . ?
C12 C11 C13 110.1(5) . . ?
C13 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.6 . . ?
C10 C14 C16 108.9(4) . . ?
C15 C14 C10 111.8(5) . . ?
C15 C14 H14 108.6 . . ?
C15 C14 C16 110.2(5) . . ?
C16 C14 H14 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.8(4) . . ?
C18 C17 C22 123.8(5) . . ?
C22 C17 N2 117.4(4) . . ?
C17 C18 C23 123.5(5) . . ?
C19 C18 C17 116.8(5) . . ?
C19 C18 C23 119.6(4) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(5) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 123.1(4) . . ?
C21 C22 C17 116.6(4) . . ?
C21 C22 C26 119.9(4) . . ?
C18 C23 H23 108.3 . . ?
C18 C23 C24 112.1(4) . . ?
C18 C23 C25 109.9(4) . . ?
C24 C23 H23 108.3 . . ?
C25 C23 H23 108.3 . . ?
C25 C23 C24 109.8(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.5 . . ?
C22 C26 C28 113.1(4) . . ?
C27 C26 C22 110.4(4) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C28 110.4(4) . . ?
C28 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C4 121.6(4) . . ?
C30 C29 C34 119.0(5) . . ?
C34 C29 C4 119.1(5) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(5) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(5) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.7(5) . . ?
C33 C34 H34 120.1 . . ?
N3 C35 As1 118.1(4) . . ?
N3 C35 C36 112.1(4) . . ?
C36 C35 As1 126.6(4) . . ?
C35 C36 C37 100.9(4) . . ?
C39 C36 C35 106.5(4) . . ?
C39 C36 C37 111.4(4) . . ?
C40 C36 C35 116.4(4) . . ?
C40 C36 C37 111.8(5) . . ?
C40 C36 C39 109.5(5) . . ?
C36 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 C36 108.1(4) . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
C37 C38 N3 99.5(4) . . ?
C41 C38 N3 108.8(4) . . ?
C41 C38 C37 112.1(5) . . ?
C42 C38 N3 111.4(5) . . ?
C42 C38 C37 114.4(5) . . ?
C42 C38 C41 110.1(5) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N3 116.0(5) . . ?
C44 C43 C48 123.7(5) . . ?
C48 C43 N3 120.3(5) . . ?
C43 C44 C49 124.5(5) . . ?
C45 C44 C43 116.4(5) . . ?
C45 C44 C49 119.0(5) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.5(6) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 120.9(5) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C52 125.3(5) . . ?
C47 C48 C43 116.6(5) . . ?
C47 C48 C52 118.2(5) . . ?
C44 C49 H49 108.3 . . ?
C44 C49 C50 112.7(5) . . ?
C44 C49 C51 110.0(5) . . ?
C50 C49 H49 108.3 . . ?
C50 C49 C51 109.0(5) . . ?
C51 C49 H49 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 108.1 . . ?
C48 C52 C53 110.6(4) . . ?
C48 C52 C54 111.0(5) . . ?
C53 C52 H52 108.1 . . ?
C54 C52 H52 108.1 . . ?
C54 C52 C53 110.9(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl2 Ga1 Cl1 109.52(14) . . ?
Cl2 Ga1 Cl3 108.30(18) . . ?
Cl2 Ga1 Cl4 110.07(11) . . ?
Cl3 Ga1 Cl1 110.6(2) . . ?
Cl3 Ga1 Cl4 109.0(2) . . ?
Cl4 Ga1 Cl1 109.41(13) . . ?
Cl2B Ga1B Cl1B 107.7(15) . . ?
Cl2B Ga1B Cl4B 111.4(11) . . ?
Cl3B Ga1B Cl1B 111(2) . . ?
Cl3B Ga1B Cl2B 110.4(18) . . ?
Cl3B Ga1B Cl4B 109(2) . . ?
Cl4B Ga1B Cl1B 107.5(14) . . ?
Cl5 Ga2 Cl6 109.28(12) . . ?
Cl5 Ga2 Cl7 109.09(16) . . ?
Cl5 Ga2 Cl8 107.95(11) . . ?
Cl6 Ga2 Cl7 109.68(11) . . ?
Cl6 Ga2 Cl8 109.29(13) . . ?
Cl8 Ga2 Cl7 111.50(10) . . ?
Cl5B Ga2B Cl7B 107.2(16) . . ?
Cl5B Ga2B Cl8B 103.4(12) . . ?
Cl6B Ga2B Cl5B 109.9(12) . . ?
Cl6B Ga2B Cl7B 106.3(11) . . ?
Cl6B Ga2B Cl8B 110.3(12) . . ?
Cl8B Ga2B Cl7B 119.5(12) . . ?

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 C4 C29 C30 -40.0(7) . . . . ?
As1 C4 C29 C34 134.3(4) . . . . ?
As1 C35 C36 C37 -156.3(4) . . . . ?
As1 C35 C36 C39 -39.9(6) . . . . ?
As1 C35 C36 C40 82.5(6) . . . . ?
N1 C1 C4 As1 124.5(4) . . . . ?
N1 C1 C4 C29 -56.3(6) . . . . ?
N1 C2 C3 N2 0.4(5) . . . . ?
N1 C5 C6 C7 178.6(4) . . . . ?
N1 C5 C6 C11 -7.9(7) . . . . ?
N1 C5 C10 C9 -179.2(4) . . . . ?
N1 C5 C10 C14 3.7(7) . . . . ?
N2 C1 C4 As1 -59.5(5) . . . . ?
N2 C1 C4 C29 119.7(5) . . . . ?
N2 C17 C18 C19 175.5(5) . . . . ?
N2 C17 C18 C23 -7.9(8) . . . . ?
N2 C17 C22 C21 -176.8(5) . . . . ?
N2 C17 C22 C26 9.6(7) . . . . ?
N3 C35 C36 C37 2.8(6) . . . . ?
N3 C35 C36 C39 119.2(5) . . . . ?
N3 C35 C36 C40 -118.4(5) . . . . ?
N3 C43 C44 C45 -174.3(5) . . . . ?
N3 C43 C44 C49 9.0(7) . . . . ?
N3 C43 C48 C47 175.4(4) . . . . ?
N3 C43 C48 C52 -3.8(8) . . . . ?
C1 N1 C2 C3 0.7(5) . . . . ?
C1 N1 C5 C6 -72.3(6) . . . . ?
C1 N1 C5 C10 110.8(5) . . . . ?
C1 N2 C3 C2 -1.2(5) . . . . ?
C1 N2 C17 C18 -89.2(6) . . . . ?
C1 N2 C17 C22 90.8(6) . . . . ?
C1 C4 C29 C30 141.0(5) . . . . ?
C1 C4 C29 C34 -44.7(6) . . . . ?
C2 N1 C1 N2 -1.4(5) . . . . ?
C2 N1 C1 C4 175.2(4) . . . . ?
C2 N1 C5 C6 91.3(6) . . . . ?
C2 N1 C5 C10 -85.6(6) . . . . ?
C3 N2 C1 N1 1.6(5) . . . . ?
C3 N2 C1 C4 -175.0(4) . . . . ?
C3 N2 C17 C18 98.1(6) . . . . ?
C3 N2 C17 C22 -81.8(6) . . . . ?
C4 C29 C30 C31 169.8(5) . . . . ?
C4 C29 C34 C33 -167.3(5) . . . . ?
C5 N1 C1 N2 164.4(4) . . . . ?
C5 N1 C1 C4 -19.0(7) . . . . ?
C5 N1 C2 C3 -165.0(4) . . . . ?
C5 C6 C7 C8 1.6(8) . . . . ?
C5 C6 C11 C12 -100.1(6) . . . . ?
C5 C6 C11 C13 136.9(5) . . . . ?
C5 C10 C14 C15 -136.2(5) . . . . ?
C5 C10 C14 C16 101.9(6) . . . . ?
C6 C5 C10 C9 4.1(7) . . . . ?
C6 C5 C10 C14 -173.0(5) . . . . ?
C6 C7 C8 C9 1.7(8) . . . . ?
C7 C6 C11 C12 73.1(6) . . . . ?
C7 C6 C11 C13 -49.9(7) . . . . ?
C7 C8 C9 C10 -2.2(8) . . . . ?
C8 C9 C10 C5 -0.6(8) . . . . ?
C8 C9 C10 C14 176.6(5) . . . . ?
C9 C10 C14 C15 46.8(7) . . . . ?
C9 C10 C14 C16 -75.1(6) . . . . ?
C10 C5 C6 C7 -4.6(7) . . . . ?
C10 C5 C6 C11 168.9(5) . . . . ?
C11 C6 C7 C8 -172.1(5) . . . . ?
C17 N2 C1 N1 -172.0(4) . . . . ?
C17 N2 C1 C4 11.5(7) . . . . ?
C17 N2 C3 C2 172.6(4) . . . . ?
C17 C18 C19 C20 2.0(8) . . . . ?
C17 C18 C23 C24 128.3(5) . . . . ?
C17 C18 C23 C25 -109.3(6) . . . . ?
C17 C22 C26 C27 98.9(6) . . . . ?
C17 C22 C26 C28 -136.8(5) . . . . ?
C18 C17 C22 C21 3.2(8) . . . . ?
C18 C17 C22 C26 -170.3(5) . . . . ?
C18 C19 C20 C21 1.7(9) . . . . ?
C19 C18 C23 C24 -55.2(7) . . . . ?
C19 C18 C23 C25 67.2(7) . . . . ?
C19 C20 C21 C22 -3.2(9) . . . . ?
C20 C21 C22 C17 0.8(8) . . . . ?
C20 C21 C22 C26 174.6(5) . . . . ?
C21 C22 C26 C27 -74.5(6) . . . . ?
C21 C22 C26 C28 49.8(7) . . . . ?
C22 C17 C18 C19 -4.6(8) . . . . ?
C22 C17 C18 C23 172.0(5) . . . . ?
C23 C18 C19 C20 -174.7(5) . . . . ?
C29 C30 C31 C32 -1.6(8) . . . . ?
C30 C29 C34 C33 7.1(7) . . . . ?
C30 C31 C32 C33 5.2(8) . . . . ?
C31 C32 C33 C34 -2.6(9) . . . . ?
C32 C33 C34 C29 -3.6(8) . . . . ?
C34 C29 C30 C31 -4.5(7) . . . . ?
C35 As1 C4 C1 169.1(3) . . . . ?
C35 As1 C4 C29 -10.0(5) . . . . ?
C35 N3 C38 C37 -24.6(6) . . . . ?
C35 N3 C38 C41 92.8(5) . . . . ?
C35 N3 C38 C42 -145.6(5) . . . . ?
C35 N3 C43 C44 79.9(6) . . . . ?
C35 N3 C43 C48 -97.2(6) . . . . ?
C35 C36 C37 C38 -18.3(6) . . . . ?
C36 C37 C38 N3 25.0(6) . . . . ?
C36 C37 C38 C41 -89.9(6) . . . . ?
C36 C37 C38 C42 143.8(5) . . . . ?
C38 N3 C35 As1 175.2(3) . . . . ?
C38 N3 C35 C36 14.2(6) . . . . ?
C38 N3 C43 C44 -91.8(6) . . . . ?
C38 N3 C43 C48 91.0(6) . . . . ?
C39 C36 C37 C38 -131.0(5) . . . . ?
C40 C36 C37 C38 106.1(5) . . . . ?
C43 N3 C35 As1 2.5(6) . . . . ?
C43 N3 C35 C36 -158.5(4) . . . . ?
C43 N3 C38 C37 147.8(5) . . . . ?
C43 N3 C38 C41 -94.8(6) . . . . ?
C43 N3 C38 C42 26.8(7) . . . . ?
C43 C44 C45 C46 -1.7(8) . . . . ?
C43 C44 C49 C50 -118.0(6) . . . . ?
C43 C44 C49 C51 120.1(6) . . . . ?
C43 C48 C52 C53 -114.1(6) . . . . ?
C43 C48 C52 C54 122.3(5) . . . . ?
C44 C43 C48 C47 -1.6(8) . . . . ?
C44 C43 C48 C52 179.2(5) . . . . ?
C44 C45 C46 C47 -0.6(9) . . . . ?
C45 C44 C49 C50 65.4(7) . . . . ?
C45 C44 C49 C51 -56.5(7) . . . . ?
C45 C46 C47 C48 2.0(9) . . . . ?
C46 C47 C48 C43 -0.9(8) . . . . ?
C46 C47 C48 C52 178.4(5) . . . . ?
C47 C48 C52 C53 66.7(6) . . . . ?
C47 C48 C52 C54 -56.9(6) . . . . ?
C48 C43 C44 C45 2.8(8) . . . . ?
C48 C43 C44 C49 -174.0(5) . . . . ?
C49 C44 C45 C46 175.3(5) . . . . ?

_olex2_date_sample_data_collection 2019-04-26
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.287
_oxdiff_exptl_absorpt_empirical_full_min 0.533
