# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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#######################################################################

data_jus_001m

_database_code_depnum_ccdc_archive 'CCDC 1834971'
loop_
_audit_author_name
_audit_author_address
'Christoph W?lper' 'Universit?t Duisburg-Essen'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.	2019-11-08 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H82 As Cl Ga2 N4'
_chemical_formula_weight         1085.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9809(3)
_cell_length_b                   13.4857(4)
_cell_length_c                   20.0846(5)
_cell_angle_alpha                80.8110(10)
_cell_angle_beta                 85.685(2)
_cell_angle_gamma                64.0770(10)
_cell_volume                     2881.07(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9698
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      30.39

_exptl_crystal_description       tablet
_exptl_crystal_colour            'orangish red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.589
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            76106
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.696
_diffrn_reflns_theta_max         30.709
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16759
_reflns_number_gt                12469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 As, Cl and a diisopropylphenyl (dipp) rest are disordered over two positions.
 The corresponding bond lengths of the two orientations of the dipp
 group were restrained to be equal (SADI). The residual density near a
 second dipp group suggests a disorder but refinement of the second 
 orientation failed. The site occupations factor obtained in the attempts
 were < 10°.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+5.2799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16759
_refine_ls_number_parameters     686
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.46971(3) 0.25388(4) 0.21323(2) 0.02916(13) Uani 0.8868(17) 1 d . . P A
1
Cl1 Cl 0.53987(8) 0.02539(7) 0.39062(4) 0.0332(2) Uani 0.8868(17) 1 d . . P A 1
As1' As 0.4734(3) 0.2978(4) 0.2415(2) 0.0416(13) Uani 0.1132(17) 1 d . . P A 2
Cl1' Cl 0.2092(7) 0.1865(6) 0.2770(3) 0.0375(18) Uani 0.1132(17) 1 d . . P A 2
Ga1 Ga 0.59439(3) 0.10503(2) 0.29273(2) 0.02278(8) Uani 1 1 d . . . . .
Ga2 Ga 0.27293(3) 0.34002(3) 0.25163(2) 0.02472(8) Uani 1 1 d . . . . .
N1 N 0.7461(2) 0.10840(19) 0.32326(12) 0.0261(5) Uani 1 1 d . . . . .
N2 N 0.6873(2) -0.02536(19) 0.24518(13) 0.0270(5) Uani 1 1 d . . . . .
N3 N 0.1575(2) 0.4045(2) 0.32163(13) 0.0336(6) Uani 1 1 d . . . . .
N4 N 0.1584(2) 0.42550(19) 0.17703(12) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.8504(3) 0.0155(3) 0.33398(16) 0.0319(6) Uani 1 1 d . . . . .
C2 C 0.8697(3) -0.0844(3) 0.31210(18) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.939392 -0.148960 0.330680 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7997(3) -0.1007(3) 0.26664(18) 0.0366(7) Uani 1 1 d . . . . .
C4 C 0.9570(3) 0.0136(3) 0.3697(2) 0.0499(10) Uani 1 1 d . . . . .
H4A H 1.034890 -0.044420 0.355214 0.075 Uiso 1 1 calc R U . . .
H4B H 0.946584 -0.002263 0.418506 0.075 Uiso 1 1 calc R U . . .
H4C H 0.959259 0.086145 0.358694 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8588(4) -0.2108(3) 0.2391(3) 0.0585(12) Uani 1 1 d . . . . .
H5A H 0.860326 -0.196974 0.189713 0.088 Uiso 1 1 calc R U . . .
H5B H 0.810374 -0.253236 0.253828 0.088 Uiso 1 1 calc R U . . .
H5C H 0.943768 -0.253514 0.255964 0.088 Uiso 1 1 calc R U . . .
C6 C 0.7400(3) 0.2102(3) 0.34154(18) 0.0349(7) Uani 1 1 d . . . . .
C7 C 0.7566(4) 0.2871(3) 0.2907(2) 0.0478(9) Uani 1 1 d . . . . .
C8 C 0.7486(4) 0.3857(4) 0.3096(3) 0.0682(15) Uani 1 1 d . . . . .
H8 H 0.761209 0.438624 0.276483 0.082 Uiso 1 1 calc R U . . .
C9 C 0.7227(5) 0.4077(4) 0.3754(3) 0.0737(16) Uani 1 1 d . . . . .
H9 H 0.715865 0.475889 0.386813 0.088 Uiso 1 1 calc R U . . .
C10 C 0.7071(4) 0.3326(3) 0.4233(3) 0.0658(14) Uani 1 1 d . . . . .
H10 H 0.690557 0.348522 0.468410 0.079 Uiso 1 1 calc R U . . .
C11 C 0.7147(3) 0.2316(3) 0.4087(2) 0.0440(9) Uani 1 1 d . . . . .
C12 C 0.7901(4) 0.2599(4) 0.2192(2) 0.0577(11) Uani 1 1 d . . . . .
H12 H 0.749669 0.211906 0.211131 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7427(6) 0.3611(5) 0.1659(3) 0.0836(18) Uani 1 1 d . . . . .
H13A H 0.760701 0.337422 0.121109 0.125 Uiso 1 1 calc R U . . .
H13B H 0.783671 0.408482 0.170664 0.125 Uiso 1 1 calc R U . . .
H13C H 0.652824 0.402991 0.171374 0.125 Uiso 1 1 calc R U . . .
C14 C 0.9286(5) 0.1925(6) 0.2114(3) 0.102(2) Uani 1 1 d . . . . .
H14A H 0.946416 0.167436 0.166986 0.154 Uiso 1 1 calc R U . . .
H14B H 0.957823 0.127646 0.246647 0.154 Uiso 1 1 calc R U . . .
H14C H 0.971323 0.238800 0.215545 0.154 Uiso 1 1 calc R U . . .
C15 C 0.6962(4) 0.1531(3) 0.46475(19) 0.0486(10) Uani 1 1 d . . . . .
H15 H 0.713720 0.082401 0.447138 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5632(4) 0.2014(4) 0.4908(2) 0.0632(13) Uani 1 1 d . . . . .
H16A H 0.506651 0.213099 0.454441 0.095 Uiso 1 1 calc R U . . .
H16B H 0.543263 0.272673 0.506180 0.095 Uiso 1 1 calc R U . . .
H16C H 0.554023 0.149473 0.528439 0.095 Uiso 1 1 calc R U . . .
C17 C 0.7854(5) 0.1253(4) 0.5243(2) 0.0656(13) Uani 1 1 d . . . . .
H17A H 0.871113 0.097989 0.507479 0.098 Uiso 1 1 calc R U . . .
H17B H 0.777122 0.067895 0.558073 0.098 Uiso 1 1 calc R U . . .
H17C H 0.764308 0.192623 0.544791 0.098 Uiso 1 1 calc R U . . .
C18 C 0.6360(3) -0.0477(3) 0.18937(16) 0.0332(7) Uani 1 1 d . . . . .
C19 C 0.6605(3) -0.0082(3) 0.12356(18) 0.0416(8) Uani 1 1 d . . . . .
C20 C 0.6213(4) -0.0392(4) 0.0699(2) 0.0548(11) Uani 1 1 d . . . . .
H20 H 0.638960 -0.015298 0.024930 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5574(4) -0.1041(4) 0.0814(2) 0.0584(12) Uani 1 1 d . . . . .
H21 H 0.532019 -0.125099 0.044339 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5302(4) -0.1385(3) 0.1457(2) 0.0489(9) Uani 1 1 d . . . . .
H22 H 0.484276 -0.181609 0.152704 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5688(3) -0.1116(3) 0.20148(18) 0.0380(7) Uani 1 1 d . . . . .
C24 C 0.7291(4) 0.0650(4) 0.10940(19) 0.0517(10) Uani 1 1 d . . . . .
H24 H 0.728809 0.094103 0.152221 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6652(5) 0.1655(5) 0.0560(2) 0.0686(13) Uani 1 1 d . . . . .
H25A H 0.670352 0.140245 0.012285 0.103 Uiso 1 1 calc R U . . .
H25B H 0.706196 0.214958 0.052963 0.103 Uiso 1 1 calc R U . . .
H25C H 0.577816 0.205763 0.068557 0.103 Uiso 1 1 calc R U . . .
C26 C 0.8661(5) -0.0017(6) 0.0898(3) 0.0907(19) Uani 1 1 d . . . . .
H26A H 0.870070 -0.040037 0.051454 0.136 Uiso 1 1 calc R U . . .
H26B H 0.910080 -0.056751 0.128180 0.136 Uiso 1 1 calc R U . . .
H26C H 0.905001 0.049198 0.077157 0.136 Uiso 1 1 calc R U . . .
C27 C 0.5354(4) -0.1505(3) 0.2717(2) 0.0456(9) Uani 1 1 d . . . . .
H27 H 0.581247 -0.133753 0.304665 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5730(5) -0.2773(3) 0.2844(3) 0.0690(14) Uani 1 1 d . . . . .
H28A H 0.529473 -0.295967 0.252540 0.104 Uiso 1 1 calc R U . . .
H28B H 0.550492 -0.298335 0.330635 0.104 Uiso 1 1 calc R U . . .
H28C H 0.662788 -0.317973 0.278015 0.104 Uiso 1 1 calc R U . . .
C29 C 0.3983(4) -0.0857(4) 0.2842(2) 0.0608(11) Uani 1 1 d . . . . .
H29A H 0.376490 -0.005774 0.276247 0.091 Uiso 1 1 calc R U . . .
H29B H 0.378208 -0.106743 0.330903 0.091 Uiso 1 1 calc R U . . .
H29C H 0.351201 -0.102502 0.253418 0.091 Uiso 1 1 calc R U . . .
C30 C 0.0370(3) 0.4710(3) 0.31077(17) 0.0354(7) Uani 1 1 d . . . . .
C31 C -0.0199(3) 0.5005(2) 0.24801(17) 0.0304(6) Uani 1 1 d . . . . .
H31 H -0.108004 0.536253 0.248257 0.037 Uiso 1 1 calc R U . . .
C32 C 0.0366(3) 0.4841(2) 0.18510(16) 0.0273(6) Uani 1 1 d . . . . .
C33 C -0.0449(3) 0.5201(4) 0.3693(2) 0.0564(12) Uani 1 1 d . . . . .
H33A H -0.129547 0.568241 0.353180 0.085 Uiso 1 1 calc R U . . .
H33B H -0.012455 0.564024 0.389097 0.085 Uiso 1 1 calc R U . . .
H33C H -0.045893 0.459887 0.403490 0.085 Uiso 1 1 calc R U . . .
C34 C -0.0459(3) 0.5378(3) 0.12420(17) 0.0363(7) Uani 1 1 d . . . . .
H34A H -0.010204 0.579063 0.092025 0.055 Uiso 1 1 calc R U . . .
H34B H -0.128550 0.589220 0.138168 0.055 Uiso 1 1 calc R U . . .
H34C H -0.052457 0.480225 0.102788 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2028(4) 0.3832(4) 0.3895(2) 0.0386(9) Uani 0.8868(17) 1 d D . P A 1
C36 C 0.2564(4) 0.4501(4) 0.4050(2) 0.0447(11) Uani 0.8868(17) 1 d D . P A 1
C37 C 0.2936(4) 0.4341(4) 0.4723(3) 0.0577(15) Uani 0.8868(17) 1 d D . P A 1
H37 H 0.328492 0.479122 0.485414 0.069 Uiso 0.8868(17) 1 calc R U P A 1
C38 C 0.2796(5) 0.3537(5) 0.5192(2) 0.0602(16) Uani 0.8868(17) 1 d D . P A 1
H38 H 0.306351 0.343629 0.564118 0.072 Uiso 0.8868(17) 1 calc R U P A 1
C39 C 0.2287(4) 0.2885(5) 0.5028(2) 0.0592(14) Uani 0.8868(17) 1 d D . P A 1
H39 H 0.221234 0.233181 0.536124 0.071 Uiso 0.8868(17) 1 calc R U P A 1
C40 C 0.1872(4) 0.3021(4) 0.43751(19) 0.0483(11) Uani 0.8868(17) 1 d D . P A 1
C41 C 0.2732(5) 0.5378(4) 0.3531(3) 0.0554(15) Uani 0.8868(17) 1 d D . P A 1
H41 H 0.246675 0.531171 0.308622 0.066 Uiso 0.8868(17) 1 calc R U P A 1
C42 C 0.4084(5) 0.5183(5) 0.3455(4) 0.087(2) Uani 0.8868(17) 1 d D . P A 1
H42A H 0.459624 0.442022 0.336316 0.131 Uiso 0.8868(17) 1 calc R U P A 1
H42B H 0.436121 0.529109 0.387350 0.131 Uiso 0.8868(17) 1 calc R U P A 1
H42C H 0.416391 0.571124 0.308114 0.131 Uiso 0.8868(17) 1 calc R U P A 1
C43 C 0.1901(7) 0.6552(5) 0.3682(4) 0.096(3) Uani 0.8868(17) 1 d D . P A 1
H43A H 0.208651 0.709087 0.336265 0.144 Uiso 0.8868(17) 1 calc R U P A 1
H43B H 0.205239 0.661587 0.414301 0.144 Uiso 0.8868(17) 1 calc R U P A 1
H43C H 0.102922 0.670519 0.363889 0.144 Uiso 0.8868(17) 1 calc R U P A 1
C44 C 0.1253(5) 0.2335(5) 0.4192(2) 0.0582(13) Uani 0.8868(17) 1 d D . P A 1
H44 H 0.059354 0.283906 0.385904 0.070 Uiso 0.8868(17) 1 calc R U P A 1
C45 C 0.2130(5) 0.1388(5) 0.3837(3) 0.0689(15) Uani 0.8868(17) 1 d D . P A 1
H45A H 0.249208 0.167697 0.344359 0.103 Uiso 0.8868(17) 1 calc R U P A 1
H45B H 0.167850 0.100798 0.368858 0.103 Uiso 0.8868(17) 1 calc R U P A 1
H45C H 0.279356 0.086136 0.414537 0.103 Uiso 0.8868(17) 1 calc R U P A 1
C46 C 0.0606(5) 0.1925(5) 0.4767(3) 0.0699(15) Uani 0.8868(17) 1 d D . P A 1
H46A H 0.011385 0.160705 0.458965 0.105 Uiso 0.8868(17) 1 calc R U P A 1
H46B H 0.005836 0.254851 0.500323 0.105 Uiso 0.8868(17) 1 calc R U P A 1
H46C H 0.122561 0.135281 0.508220 0.105 Uiso 0.8868(17) 1 calc R U P A 1
C35' C 0.214(2) 0.422(2) 0.3862(12) 0.016(5) Uiso 0.1132(17) 1 d D . P A 2
C36' C 0.277(2) 0.487(2) 0.3878(10) 0.016(5) Uiso 0.1132(17) 1 d D . P A 2
C37' C 0.3180(19) 0.4866(18) 0.4510(8) 0.015(4) Uiso 0.1132(17) 1 d D . P A 2
H37' H 0.361662 0.529568 0.455250 0.018 Uiso 0.1132(17) 1 calc R U P A 2
C38' C 0.296(2) 0.4237(19) 0.5079(12) 0.021(5) Uiso 0.1132(17) 1 d D . P A 2
H38' H 0.323726 0.424864 0.550698 0.025 Uiso 0.1132(17) 1 calc R U P A 2
C39' C 0.234(2) 0.3592(19) 0.5027(10) 0.017(5) Uiso 0.1132(17) 1 d D . P A 2
H39' H 0.220258 0.316204 0.542053 0.021 Uiso 0.1132(17) 1 calc R U P A 2
C40' C 0.192(2) 0.3566(17) 0.4416(9) 0.015(4) Uiso 0.1132(17) 1 d D . P A 2
C41' C 0.296(2) 0.558(2) 0.3252(16) 0.036(8) Uiso 0.1132(17) 1 d D . P A 2
H41' H 0.297725 0.522947 0.284609 0.043 Uiso 0.1132(17) 1 calc R U P A 2
C42' C 0.412(3) 0.576(3) 0.326(2) 0.050(8) Uiso 0.1132(17) 1 d D . P A 2
H42D H 0.439013 0.564210 0.372655 0.074 Uiso 0.1132(17) 1 calc R U P A 2
H42E H 0.395096 0.651863 0.305211 0.074 Uiso 0.1132(17) 1 calc R U P A 2
H42F H 0.478313 0.522577 0.300535 0.074 Uiso 0.1132(17) 1 calc R U P A 2
C43' C 0.185(3) 0.672(3) 0.320(2) 0.052(9) Uiso 0.1132(17) 1 d D . P A 2
H43D H 0.156241 0.689702 0.365261 0.078 Uiso 0.1132(17) 1 calc R U P A 2
H43E H 0.118560 0.670523 0.295261 0.078 Uiso 0.1132(17) 1 calc R U P A 2
H43F H 0.210486 0.727893 0.295792 0.078 Uiso 0.1132(17) 1 calc R U P A 2
C44' C 0.1233(17) 0.2847(15) 0.4426(10) 0.016(4) Uiso 0.1132(17) 1 d D . P A 2
H44' H 0.079052 0.308207 0.398552 0.019 Uiso 0.1132(17) 1 calc R U P A 2
C45' C 0.207(3) 0.1620(18) 0.4450(17) 0.043(7) Uiso 0.1132(17) 1 d D . P A 2
H45D H 0.159467 0.123541 0.434029 0.064 Uiso 0.1132(17) 1 calc R U P A 2
H45E H 0.242052 0.131112 0.490318 0.064 Uiso 0.1132(17) 1 calc R U P A 2
H45F H 0.274811 0.151681 0.412119 0.064 Uiso 0.1132(17) 1 calc R U P A 2
C46' C 0.023(2) 0.304(2) 0.4967(11) 0.024(5) Uiso 0.1132(17) 1 d D . P A 2
H46D H -0.033573 0.383621 0.492563 0.035 Uiso 0.1132(17) 1 calc R U P A 2
H46E H 0.061234 0.279268 0.541374 0.035 Uiso 0.1132(17) 1 calc R U P A 2
H46F H -0.023914 0.261850 0.490981 0.035 Uiso 0.1132(17) 1 calc R U P A 2
C47 C 0.2118(3) 0.4250(2) 0.11025(14) 0.0281(6) Uani 1 1 d . . . . .
C48 C 0.2626(3) 0.5009(3) 0.08803(17) 0.0356(7) Uani 1 1 d . . . . .
C49 C 0.3176(3) 0.4970(3) 0.02390(19) 0.0442(9) Uani 1 1 d . . . . .
H49 H 0.351840 0.547867 0.007457 0.053 Uiso 1 1 calc R U . . .
C50 C 0.3229(3) 0.4205(3) -0.01588(18) 0.0459(9) Uani 1 1 d . . . . .
H50 H 0.361293 0.418630 -0.059112 0.055 Uiso 1 1 calc R U . . .
C51 C 0.2726(3) 0.3467(3) 0.00708(16) 0.0396(8) Uani 1 1 d . . . . .
H51 H 0.276323 0.294892 -0.020946 0.048 Uiso 1 1 calc R U . . .
C52 C 0.2164(3) 0.3464(3) 0.07052(15) 0.0307(6) Uani 1 1 d . . . . .
C53 C 0.2549(4) 0.5878(3) 0.1300(2) 0.0449(9) Uani 1 1 d . . . . .
H53 H 0.230684 0.566417 0.176858 0.054 Uiso 1 1 calc R U . . .
C54 C 0.1557(4) 0.7035(4) 0.1039(3) 0.0630(12) Uani 1 1 d . . . . .
H54A H 0.177183 0.727084 0.057968 0.095 Uiso 1 1 calc R U . . .
H54B H 0.151080 0.756545 0.133365 0.095 Uiso 1 1 calc R U . . .
H54C H 0.075109 0.701180 0.103627 0.095 Uiso 1 1 calc R U . . .
C55 C 0.3784(4) 0.5930(4) 0.1340(4) 0.087(2) Uani 1 1 d . . . . .
H55A H 0.395829 0.629267 0.090896 0.130 Uiso 1 1 calc R U . . .
H55B H 0.444497 0.517357 0.143879 0.130 Uiso 1 1 calc R U . . .
H55C H 0.374390 0.635826 0.169992 0.130 Uiso 1 1 calc R U . . .
C56 C 0.1648(3) 0.2621(3) 0.09403(15) 0.0342(7) Uani 1 1 d . . . . .
H56 H 0.116850 0.282644 0.136591 0.041 Uiso 1 1 calc R U . . .
C57 C 0.0756(4) 0.2644(4) 0.04237(17) 0.0447(9) Uani 1 1 d . . . . .
H57A H 0.008335 0.339699 0.033460 0.067 Uiso 1 1 calc R U . . .
H57B H 0.040622 0.211925 0.060280 0.067 Uiso 1 1 calc R U . . .
H57C H 0.120644 0.243031 0.000341 0.067 Uiso 1 1 calc R U . . .
C58 C 0.2691(4) 0.1445(3) 0.11018(18) 0.0434(8) Uani 1 1 d . . . . .
H58A H 0.317126 0.121808 0.069108 0.065 Uiso 1 1 calc R U . . .
H58B H 0.233247 0.092521 0.127452 0.065 Uiso 1 1 calc R U . . .
H58C H 0.323758 0.143991 0.144322 0.065 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.02094(17) 0.0308(2) 0.0230(2) 0.00455(16) -0.00023(13) -0.00223(14)
Cl1 0.0368(5) 0.0348(4) 0.0326(4) -0.0053(3) 0.0035(3) -0.0201(4)
As1' 0.0171(14) 0.049(2) 0.041(2) 0.0068(19) 0.0009(12) -0.0030(13)
Cl1' 0.050(4) 0.033(3) 0.029(3) -0.004(3) -0.013(3) -0.016(3)
Ga1 0.02273(15) 0.02057(14) 0.02367(15) -0.00480(11) -0.00243(11) -0.00720(11)
Ga2 0.02180(15) 0.02444(15) 0.02191(15) -0.00630(12) -0.00235(11) -0.00313(11)
N1 0.0238(12) 0.0233(11) 0.0275(12) 0.0005(9) -0.0086(9) -0.0069(9)
N2 0.0302(13) 0.0212(11) 0.0279(12) -0.0065(9) -0.0002(10) -0.0087(9)
N3 0.0247(12) 0.0401(14) 0.0275(13) -0.0121(11) 0.0021(10) -0.0042(11)
N4 0.0216(11) 0.0242(11) 0.0247(12) -0.0003(9) -0.0008(9) -0.0083(9)
C1 0.0268(15) 0.0315(15) 0.0308(15) 0.0003(12) -0.0080(12) -0.0068(12)
C2 0.0282(15) 0.0231(14) 0.0445(19) 0.0013(13) -0.0083(13) 0.0006(11)
C3 0.0346(17) 0.0232(14) 0.0453(19) -0.0083(13) 0.0020(14) -0.0057(12)
C4 0.0332(18) 0.050(2) 0.054(2) -0.0075(18) -0.0209(16) -0.0034(15)
C5 0.043(2) 0.0297(18) 0.096(4) -0.029(2) 0.000(2) -0.0023(15)
C6 0.0283(15) 0.0284(14) 0.0479(19) -0.0029(13) -0.0175(13) -0.0103(12)
C7 0.0392(19) 0.0423(19) 0.070(3) 0.0018(18) -0.0124(18) -0.0263(16)
C8 0.058(3) 0.043(2) 0.114(4) 0.006(3) -0.017(3) -0.034(2)
C9 0.079(3) 0.046(2) 0.105(4) -0.018(3) -0.038(3) -0.027(2)
C10 0.069(3) 0.040(2) 0.079(3) -0.021(2) -0.042(3) -0.0043(19)
C11 0.0413(19) 0.0324(16) 0.049(2) -0.0107(15) -0.0269(16) -0.0021(14)
C12 0.058(3) 0.054(2) 0.069(3) 0.012(2) 0.004(2) -0.039(2)
C13 0.088(4) 0.081(4) 0.091(4) 0.033(3) -0.014(3) -0.058(3)
C14 0.067(4) 0.113(5) 0.095(5) 0.028(4) 0.025(3) -0.027(3)
C15 0.051(2) 0.0384(18) 0.0371(19) -0.0133(15) -0.0195(16) 0.0039(16)
C16 0.056(3) 0.059(3) 0.053(3) -0.021(2) -0.008(2) 0.001(2)
C17 0.073(3) 0.057(3) 0.052(3) -0.008(2) -0.033(2) -0.010(2)
C18 0.0367(17) 0.0299(15) 0.0325(16) -0.0161(13) 0.0023(13) -0.0102(12)
C19 0.045(2) 0.0453(19) 0.0316(17) -0.0193(15) 0.0077(14) -0.0131(16)
C20 0.060(3) 0.068(3) 0.0335(19) -0.0261(19) 0.0060(17) -0.020(2)
C21 0.061(3) 0.061(3) 0.050(2) -0.037(2) -0.009(2) -0.013(2)
C22 0.053(2) 0.0413(19) 0.057(2) -0.0241(18) -0.0086(18) -0.0175(17)
C23 0.0434(19) 0.0303(15) 0.0420(19) -0.0157(14) -0.0044(15) -0.0134(14)
C24 0.061(3) 0.069(3) 0.0312(18) -0.0132(18) 0.0124(17) -0.033(2)
C25 0.090(4) 0.089(4) 0.032(2) 0.001(2) 0.003(2) -0.048(3)
C26 0.062(3) 0.116(5) 0.098(5) -0.020(4) 0.024(3) -0.045(3)
C27 0.058(2) 0.0370(18) 0.053(2) -0.0038(16) -0.0089(18) -0.0300(17)
C28 0.083(3) 0.039(2) 0.092(4) 0.004(2) -0.033(3) -0.032(2)
C29 0.062(3) 0.066(3) 0.052(3) -0.005(2) 0.006(2) -0.028(2)
C30 0.0257(15) 0.0412(17) 0.0348(17) -0.0154(14) 0.0048(12) -0.0077(13)
C31 0.0193(13) 0.0287(14) 0.0409(17) -0.0092(13) 0.0011(12) -0.0069(11)
C32 0.0232(13) 0.0232(13) 0.0337(15) 0.0001(11) -0.0043(11) -0.0091(11)
C33 0.0291(18) 0.080(3) 0.047(2) -0.036(2) 0.0041(15) -0.0035(18)
C34 0.0225(14) 0.0395(17) 0.0387(17) 0.0082(14) -0.0057(12) -0.0093(12)
C35 0.0274(19) 0.049(3) 0.031(2) -0.0219(19) 0.0015(14) -0.0037(19)
C36 0.036(2) 0.041(2) 0.046(2) -0.024(2) -0.0070(19) 0.0010(19)
C37 0.045(3) 0.056(3) 0.059(3) -0.036(3) -0.014(2) 0.002(2)
C38 0.042(3) 0.082(4) 0.033(2) -0.030(2) -0.003(2) 0.003(2)
C39 0.047(3) 0.088(4) 0.030(2) -0.015(2) 0.0040(18) -0.016(3)
C40 0.043(2) 0.071(3) 0.0243(19) -0.0110(19) 0.0051(16) -0.017(2)
C41 0.055(3) 0.034(2) 0.075(4) -0.026(3) -0.025(3) -0.006(2)
C42 0.062(4) 0.043(3) 0.154(7) 0.001(4) -0.028(4) -0.021(3)
C43 0.080(4) 0.042(3) 0.140(7) -0.033(4) -0.044(4) 0.009(3)
C44 0.054(3) 0.081(4) 0.036(2) 0.002(2) 0.008(2) -0.031(3)
C45 0.061(3) 0.065(3) 0.085(4) -0.018(3) 0.023(3) -0.033(3)
C46 0.062(3) 0.092(4) 0.053(3) -0.002(3) 0.015(3) -0.036(3)
C47 0.0219(13) 0.0318(14) 0.0238(14) 0.0073(11) -0.0044(10) -0.0083(11)
C48 0.0271(15) 0.0376(16) 0.0369(17) 0.0116(14) -0.0066(12) -0.0137(13)
C49 0.0330(17) 0.054(2) 0.0398(19) 0.0180(17) -0.0032(14) -0.0211(16)
C50 0.0324(17) 0.062(2) 0.0294(17) 0.0125(16) 0.0033(13) -0.0147(16)
C51 0.0336(17) 0.048(2) 0.0244(15) 0.0006(14) 0.0001(12) -0.0083(15)
C52 0.0254(14) 0.0364(16) 0.0227(14) 0.0042(12) -0.0021(11) -0.0089(12)
C53 0.054(2) 0.046(2) 0.043(2) 0.0095(16) -0.0074(16) -0.0337(18)
C54 0.041(2) 0.057(3) 0.082(3) -0.019(2) 0.000(2) -0.0103(19)
C55 0.050(3) 0.046(2) 0.165(6) -0.004(3) -0.039(3) -0.018(2)
C56 0.0429(18) 0.0386(17) 0.0212(14) -0.0045(12) 0.0014(12) -0.0179(14)
C57 0.052(2) 0.063(2) 0.0264(16) -0.0070(16) 0.0000(15) -0.0312(19)
C58 0.062(2) 0.0372(18) 0.0305(17) -0.0057(14) -0.0059(16) -0.0192(17)

_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 Ga2 2.2628(5) . ?
As1 Ga1 2.3503(4) . ?
Cl1 Ga1 2.2783(9) . ?
As1' Ga2 2.214(3) . ?
As1' Ga1 2.448(4) . ?
Cl1' Ga2 2.473(7) . ?
Ga1 N2 1.977(2) . ?
Ga1 N1 1.983(2) . ?
Ga2 N3 1.922(3) . ?
Ga2 N4 1.957(2) . ?
N1 C1 1.328(4) . ?
N1 C6 1.446(4) . ?
N2 C3 1.335(4) . ?
N2 C18 1.448(4) . ?
N3 C30 1.337(4) . ?
N3 C35 1.444(5) . ?
N3 C35' 1.60(3) . ?
N4 C32 1.333(4) . ?
N4 C47 1.442(4) . ?
C1 C2 1.400(5) . ?
C1 C4 1.500(5) . ?
C2 C3 1.388(5) . ?
C3 C5 1.516(5) . ?
C6 C7 1.403(5) . ?
C6 C11 1.408(5) . ?
C7 C8 1.403(6) . ?
C7 C12 1.520(7) . ?
C8 C9 1.384(8) . ?
C9 C10 1.347(8) . ?
C10 C11 1.402(5) . ?
C11 C15 1.491(6) . ?
C12 C13 1.509(6) . ?
C12 C14 1.514(7) . ?
C15 C16 1.521(6) . ?
C15 C17 1.553(5) . ?
C18 C23 1.401(5) . ?
C18 C19 1.404(5) . ?
C19 C20 1.395(5) . ?
C19 C24 1.522(6) . ?
C20 C21 1.380(7) . ?
C21 C22 1.367(7) . ?
C22 C23 1.397(5) . ?
C23 C27 1.513(5) . ?
C24 C25 1.524(6) . ?
C24 C26 1.544(7) . ?
C27 C29 1.509(6) . ?
C27 C28 1.549(5) . ?
C30 C31 1.394(5) . ?
C30 C33 1.513(5) . ?
C31 C32 1.390(4) . ?
C32 C34 1.507(4) . ?
C35 C36 1.396(6) . ?
C35 C40 1.406(7) . ?
C36 C37 1.410(6) . ?
C36 C41 1.519(8) . ?
C37 C38 1.378(7) . ?
C38 C39 1.359(7) . ?
C39 C40 1.393(6) . ?
C40 C44 1.512(7) . ?
C41 C42 1.523(7) . ?
C41 C43 1.524(6) . ?
C44 C45 1.500(7) . ?
C44 C46 1.509(6) . ?
C35' C36' 1.387(14) . ?
C35' C40' 1.390(14) . ?
C36' C37' 1.394(14) . ?
C36' C41' 1.521(17) . ?
C37' C38' 1.392(14) . ?
C38' C39' 1.389(14) . ?
C39' C40' 1.372(14) . ?
C40' C44' 1.519(16) . ?
C41' C43' 1.515(15) . ?
C41' C42' 1.520(15) . ?
C44' C45' 1.509(15) . ?
C44' C46' 1.521(14) . ?
C47 C52 1.406(5) . ?
C47 C48 1.406(4) . ?
C48 C49 1.399(5) . ?
C48 C53 1.517(5) . ?
C49 C50 1.380(6) . ?
C50 C51 1.379(5) . ?
C51 C52 1.396(4) . ?
C52 C56 1.515(5) . ?
C53 C55 1.520(6) . ?
C53 C54 1.527(6) . ?
C56 C58 1.532(5) . ?
C56 C57 1.533(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
Ga2 As1 Ga1 111.419(19) . . ?
Ga2 As1' Ga1 109.58(16) . . ?
N2 Ga1 N1 94.04(10) . . ?
N2 Ga1 Cl1 101.70(8) . . ?
N1 Ga1 Cl1 99.55(8) . . ?
N2 Ga1 As1 107.88(7) . . ?
N1 Ga1 As1 117.33(7) . . ?
Cl1 Ga1 As1 129.83(3) . . ?
N2 Ga1 As1' 126.97(15) . . ?
N1 Ga1 As1' 102.76(13) . . ?
N3 Ga2 N4 95.54(11) . . ?
N3 Ga2 As1' 129.89(18) . . ?
N4 Ga2 As1' 121.21(12) . . ?
N3 Ga2 As1 150.79(8) . . ?
N4 Ga2 As1 110.96(7) . . ?
N3 Ga2 Cl1' 85.1(2) . . ?
N4 Ga2 Cl1' 97.40(17) . . ?
As1' Ga2 Cl1' 118.6(2) . . ?
C1 N1 C6 119.2(2) . . ?
C1 N1 Ga1 120.6(2) . . ?
C6 N1 Ga1 119.84(18) . . ?
C3 N2 C18 117.1(3) . . ?
C3 N2 Ga1 119.9(2) . . ?
C18 N2 Ga1 122.86(19) . . ?
C30 N3 C35 117.7(3) . . ?
C30 N3 C35' 115.0(10) . . ?
C30 N3 Ga2 123.5(2) . . ?
C35 N3 Ga2 118.8(2) . . ?
C35' N3 Ga2 116.6(9) . . ?
C32 N4 C47 119.5(2) . . ?
C32 N4 Ga2 123.7(2) . . ?
C47 N4 Ga2 116.78(17) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 C4 120.6(3) . . ?
C2 C1 C4 116.0(3) . . ?
C3 C2 C1 128.1(3) . . ?
N2 C3 C2 124.3(3) . . ?
N2 C3 C5 119.3(3) . . ?
C2 C3 C5 116.5(3) . . ?
C7 C6 C11 121.4(3) . . ?
C7 C6 N1 118.5(3) . . ?
C11 C6 N1 120.1(3) . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 C12 121.9(4) . . ?
C6 C7 C12 120.6(3) . . ?
C9 C8 C7 121.5(5) . . ?
C10 C9 C8 120.0(4) . . ?
C9 C10 C11 122.0(5) . . ?
C10 C11 C6 117.7(4) . . ?
C10 C11 C15 118.5(4) . . ?
C6 C11 C15 123.8(3) . . ?
C13 C12 C14 110.7(4) . . ?
C13 C12 C7 113.6(4) . . ?
C14 C12 C7 111.2(4) . . ?
C11 C15 C16 111.0(3) . . ?
C11 C15 C17 111.5(4) . . ?
C16 C15 C17 108.9(4) . . ?
C23 C18 C19 121.5(3) . . ?
C23 C18 N2 120.1(3) . . ?
C19 C18 N2 118.3(3) . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 C24 119.7(4) . . ?
C18 C19 C24 122.3(3) . . ?
C21 C20 C19 120.8(4) . . ?
C22 C21 C20 120.4(4) . . ?
C21 C22 C23 121.3(4) . . ?
C22 C23 C18 117.8(4) . . ?
C22 C23 C27 119.4(3) . . ?
C18 C23 C27 122.7(3) . . ?
C19 C24 C25 112.5(4) . . ?
C19 C24 C26 111.9(4) . . ?
C25 C24 C26 110.4(4) . . ?
C29 C27 C23 109.7(3) . . ?
C29 C27 C28 110.7(4) . . ?
C23 C27 C28 112.7(4) . . ?
N3 C30 C31 124.3(3) . . ?
N3 C30 C33 119.1(3) . . ?
C31 C30 C33 116.6(3) . . ?
C32 C31 C30 128.0(3) . . ?
N4 C32 C31 123.0(3) . . ?
N4 C32 C34 119.8(3) . . ?
C31 C32 C34 117.1(3) . . ?
C36 C35 C40 122.7(4) . . ?
C36 C35 N3 116.8(4) . . ?
C40 C35 N3 120.5(4) . . ?
C35 C36 C37 116.8(5) . . ?
C35 C36 C41 122.7(4) . . ?
C37 C36 C41 120.4(5) . . ?
C38 C37 C36 120.5(5) . . ?
C39 C38 C37 121.7(5) . . ?
C38 C39 C40 120.6(5) . . ?
C39 C40 C35 117.7(5) . . ?
C39 C40 C44 121.2(5) . . ?
C35 C40 C44 121.1(4) . . ?
C36 C41 C42 112.2(4) . . ?
C36 C41 C43 111.8(6) . . ?
C42 C41 C43 111.3(5) . . ?
C45 C44 C46 110.5(5) . . ?
C45 C44 C40 111.9(4) . . ?
C46 C44 C40 115.3(4) . . ?
C36' C35' C40' 125(2) . . ?
C36' C35' N3 127.5(16) . . ?
C40' C35' N3 107.1(17) . . ?
C35' C36' C37' 116(2) . . ?
C35' C36' C41' 122.3(19) . . ?
C37' C36' C41' 122(2) . . ?
C38' C37' C36' 121(2) . . ?
C39' C38' C37' 121(2) . . ?
C40' C39' C38' 121(2) . . ?
C39' C40' C35' 117(2) . . ?
C39' C40' C44' 115.9(17) . . ?
C35' C40' C44' 127.4(18) . . ?
C43' C41' C42' 108(3) . . ?
C43' C41' C36' 108(3) . . ?
C42' C41' C36' 114(3) . . ?
C45' C44' C40' 114.0(19) . . ?
C45' C44' C46' 111(2) . . ?
C40' C44' C46' 114.0(17) . . ?
C52 C47 C48 122.0(3) . . ?
C52 C47 N4 119.6(3) . . ?
C48 C47 N4 118.4(3) . . ?
C49 C48 C47 117.7(3) . . ?
C49 C48 C53 120.2(3) . . ?
C47 C48 C53 122.1(3) . . ?
C50 C49 C48 121.2(3) . . ?
C51 C50 C49 120.0(3) . . ?
C50 C51 C52 121.6(4) . . ?
C51 C52 C47 117.5(3) . . ?
C51 C52 C56 119.6(3) . . ?
C47 C52 C56 122.9(3) . . ?
C48 C53 C55 112.6(4) . . ?
C48 C53 C54 111.9(3) . . ?
C55 C53 C54 109.4(3) . . ?
C52 C56 C58 111.3(3) . . ?
C52 C56 C57 111.7(3) . . ?
C58 C56 C57 110.5(3) . . ?

_refine_diff_density_max         2.964
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.094

_shelx_res_file                  
;
TITL jus_001m in P-1
    jus_001m.res
    created by SHELXL-2016/6 at 14:20:03 on 28-Feb-2018
CELL 0.71073  11.9809  13.4857  20.0846  80.811  85.685  64.077
ZERR    2.00   0.0003   0.0004   0.0005   0.001   0.002   0.001
LATT  1
SFAC C H N CL GA AS
UNIT 116 164 8 2 4 2
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
TEMP -173.150
SIZE 0.112 0.162 0.280
L.S. 16
ACTA
SADI c35 c36 c36 c37 c37 c38 c38 c39 c39 c40 c40 c35 =
 C35' C36' C36' C37' C37' C38' C38' C39' C39' C40' C40' C35'
SADI c36 c41 c36' c41' c40 c44 c40' c44'
SADI c41 c42 c41 c43 c44 c45 c44 c46 c41' c42' c41' c43' c44' c45' c44' c46'
FMAP 2
PLAN 50
WGHT    0.060100    5.279900
FVAR       0.11104   0.88683
PART 1 21
AS1   6    0.469712    0.253882    0.213231    21.00000    0.02094    0.03077 =
         0.02300    0.00455   -0.00023   -0.00223
CL1   4    0.539871    0.025392    0.390615    21.00000    0.03682    0.03478 =
         0.03260   -0.00533    0.00350   -0.02013
PART 2 -21
AS1'  6    0.473408    0.297781    0.241463   -21.00000    0.01708    0.04947 =
         0.04089    0.00678    0.00092   -0.00302
CL1'  4    0.209206    0.186513    0.277043   -21.00000    0.05032    0.03320 =
         0.02899   -0.00392   -0.01260   -0.01617
PART 0
GA1   5    0.594386    0.105030    0.292732    11.00000    0.02273    0.02057 =
         0.02367   -0.00480   -0.00243   -0.00720
GA2   5    0.272935    0.340024    0.251627    11.00000    0.02180    0.02444 =
         0.02191   -0.00630   -0.00235   -0.00313
N1    3    0.746097    0.108402    0.323258    11.00000    0.02383    0.02333 =
         0.02755    0.00049   -0.00858   -0.00690
N2    3    0.687281   -0.025357    0.245177    11.00000    0.03024    0.02118 =
         0.02794   -0.00651   -0.00022   -0.00867
N3    3    0.157452    0.404491    0.321631    11.00000    0.02474    0.04012 =
         0.02752   -0.01213    0.00210   -0.00422
N4    3    0.158389    0.425496    0.177029    11.00000    0.02164    0.02423 =
         0.02472   -0.00030   -0.00083   -0.00827
C1    1    0.850385    0.015479    0.333977    11.00000    0.02681    0.03152 =
         0.03078    0.00026   -0.00800   -0.00684
C2    1    0.869695   -0.084361    0.312100    11.00000    0.02821    0.02312 =
         0.04448    0.00127   -0.00830    0.00064
AFIX  43
H2    2    0.939392   -0.148960    0.330680    11.00000   -1.20000
AFIX   0
C3    1    0.799680   -0.100691    0.266645    11.00000    0.03460    0.02320 =
         0.04533   -0.00825    0.00200   -0.00568
C4    1    0.957025    0.013570    0.369695    11.00000    0.03315    0.04992 =
         0.05414   -0.00754   -0.02086   -0.00338
AFIX 137
H4A   2    1.034890   -0.044420    0.355214    11.00000   -1.50000
H4B   2    0.946584   -0.002263    0.418506    11.00000   -1.50000
H4C   2    0.959259    0.086145    0.358694    11.00000   -1.50000
AFIX   0
C5    1    0.858758   -0.210838    0.239103    11.00000    0.04269    0.02974 =
         0.09575   -0.02887    0.00005   -0.00228
AFIX 137
H5A   2    0.860326   -0.196974    0.189713    11.00000   -1.50000
H5B   2    0.810374   -0.253236    0.253828    11.00000   -1.50000
H5C   2    0.943768   -0.253514    0.255964    11.00000   -1.50000
AFIX   0
C6    1    0.739966    0.210167    0.341536    11.00000    0.02829    0.02836 =
         0.04793   -0.00288   -0.01750   -0.01028
C7    1    0.756609    0.287062    0.290706    11.00000    0.03919    0.04225 =
         0.06993    0.00180   -0.01244   -0.02635
C8    1    0.748579    0.385714    0.309617    11.00000    0.05764    0.04305 =
         0.11430    0.00551   -0.01737   -0.03423
AFIX  43
H8    2    0.761209    0.438624    0.276483    11.00000   -1.20000
AFIX   0
C9    1    0.722684    0.407733    0.375422    11.00000    0.07906    0.04615 =
         0.10480   -0.01829   -0.03844   -0.02679
AFIX  43
H9    2    0.715865    0.475889    0.386813    11.00000   -1.20000
AFIX   0
C10   1    0.707137    0.332601    0.423345    11.00000    0.06918    0.03979 =
         0.07904   -0.02079   -0.04232   -0.00426
AFIX  43
H10   2    0.690557    0.348522    0.468410    11.00000   -1.20000
AFIX   0
C11   1    0.714689    0.231604    0.408713    11.00000    0.04131    0.03242 =
         0.04936   -0.01068   -0.02686   -0.00206
C12   1    0.790134    0.259908    0.219195    11.00000    0.05786    0.05417 =
         0.06901    0.01190    0.00357   -0.03890
AFIX  13
H12   2    0.749669    0.211906    0.211131    11.00000   -1.20000
AFIX   0
C13   1    0.742674    0.361064    0.165917    11.00000    0.08844    0.08120 =
         0.09111    0.03271   -0.01413   -0.05848
AFIX 137
H13A  2    0.760701    0.337422    0.121109    11.00000   -1.50000
H13B  2    0.783671    0.408482    0.170664    11.00000   -1.50000
H13C  2    0.652824    0.402991    0.171374    11.00000   -1.50000
AFIX   0
C14   1    0.928635    0.192505    0.211407    11.00000    0.06682    0.11294 =
         0.09542    0.02751    0.02536   -0.02750
AFIX 137
H14A  2    0.946416    0.167436    0.166986    11.00000   -1.50000
H14B  2    0.957823    0.127646    0.246647    11.00000   -1.50000
H14C  2    0.971323    0.238800    0.215545    11.00000   -1.50000
AFIX   0
C15   1    0.696208    0.153111    0.464746    11.00000    0.05102    0.03842 =
         0.03711   -0.01335   -0.01945    0.00389
AFIX  13
H15   2    0.713720    0.082401    0.447138    11.00000   -1.20000
AFIX   0
C16   1    0.563217    0.201379    0.490764    11.00000    0.05583    0.05904 =
         0.05310   -0.02111   -0.00830    0.00057
AFIX 137
H16A  2    0.506651    0.213099    0.454441    11.00000   -1.50000
H16B  2    0.543263    0.272673    0.506180    11.00000   -1.50000
H16C  2    0.554023    0.149473    0.528439    11.00000   -1.50000
AFIX   0
C17   1    0.785413    0.125344    0.524259    11.00000    0.07345    0.05721 =
         0.05173   -0.00792   -0.03304   -0.01001
AFIX 137
H17A  2    0.871113    0.097989    0.507479    11.00000   -1.50000
H17B  2    0.777122    0.067895    0.558073    11.00000   -1.50000
H17C  2    0.764308    0.192623    0.544791    11.00000   -1.50000
AFIX   0
C18   1    0.636039   -0.047705    0.189365    11.00000    0.03666    0.02993 =
         0.03245   -0.01607    0.00228   -0.01024
C19   1    0.660474   -0.008178    0.123557    11.00000    0.04466    0.04533 =
         0.03158   -0.01927    0.00767   -0.01313
C20   1    0.621341   -0.039196    0.069915    11.00000    0.06003    0.06802 =
         0.03345   -0.02607    0.00596   -0.01973
AFIX  43
H20   2    0.638960   -0.015298    0.024930    11.00000   -1.20000
AFIX   0
C21   1    0.557375   -0.104144    0.081401    11.00000    0.06116    0.06071 =
         0.05033   -0.03708   -0.00859   -0.01263
AFIX  43
H21   2    0.532019   -0.125099    0.044339    11.00000   -1.20000
AFIX   0
C22   1    0.530247   -0.138536    0.145737    11.00000    0.05310    0.04126 =
         0.05698   -0.02415   -0.00855   -0.01749
AFIX  43
H22   2    0.484276   -0.181609    0.152704    11.00000   -1.20000
AFIX   0
C23   1    0.568787   -0.111600    0.201480    11.00000    0.04344    0.03033 =
         0.04205   -0.01566   -0.00440   -0.01336
C24   1    0.729085    0.065003    0.109398    11.00000    0.06078    0.06907 =
         0.03117   -0.01323    0.01235   -0.03330
AFIX  13
H24   2    0.728809    0.094103    0.152221    11.00000   -1.20000
AFIX   0
C25   1    0.665156    0.165458    0.056038    11.00000    0.09050    0.08907 =
         0.03234    0.00149    0.00341   -0.04822
AFIX 137
H25A  2    0.670352    0.140245    0.012285    11.00000   -1.50000
H25B  2    0.706196    0.214958    0.052963    11.00000   -1.50000
H25C  2    0.577816    0.205763    0.068557    11.00000   -1.50000
AFIX   0
C26   1    0.866067   -0.001742    0.089754    11.00000    0.06234    0.11644 =
         0.09780   -0.01967    0.02351   -0.04483
AFIX 137
H26A  2    0.870070   -0.040037    0.051454    11.00000   -1.50000
H26B  2    0.910080   -0.056751    0.128180    11.00000   -1.50000
H26C  2    0.905001    0.049198    0.077157    11.00000   -1.50000
AFIX   0
C27   1    0.535397   -0.150453    0.271746    11.00000    0.05781    0.03700 =
         0.05294   -0.00384   -0.00892   -0.03000
AFIX  13
H27   2    0.581247   -0.133753    0.304665    11.00000   -1.20000
AFIX   0
C28   1    0.572990   -0.277336    0.284396    11.00000    0.08290    0.03898 =
         0.09172    0.00436   -0.03283   -0.03179
AFIX 137
H28A  2    0.529473   -0.295967    0.252540    11.00000   -1.50000
H28B  2    0.550492   -0.298335    0.330635    11.00000   -1.50000
H28C  2    0.662788   -0.317973    0.278015    11.00000   -1.50000
AFIX   0
C29   1    0.398314   -0.085695    0.284167    11.00000    0.06242    0.06586 =
         0.05191   -0.00500    0.00629   -0.02770
AFIX 137
H29A  2    0.376490   -0.005774    0.276247    11.00000   -1.50000
H29B  2    0.378208   -0.106743    0.330903    11.00000   -1.50000
H29C  2    0.351201   -0.102502    0.253418    11.00000   -1.50000
AFIX   0
C30   1    0.036991    0.471014    0.310767    11.00000    0.02569    0.04119 =
         0.03476   -0.01538    0.00475   -0.00771
C31   1   -0.019860    0.500515    0.248011    11.00000    0.01931    0.02866 =
         0.04091   -0.00921    0.00106   -0.00690
AFIX  43
H31   2   -0.108004    0.536253    0.248257    11.00000   -1.20000
AFIX   0
C32   1    0.036599    0.484059    0.185098    11.00000    0.02318    0.02321 =
         0.03365    0.00008   -0.00431   -0.00911
C33   1   -0.044946    0.520118    0.369290    11.00000    0.02913    0.08042 =
         0.04664   -0.03562    0.00405   -0.00348
AFIX 137
H33A  2   -0.129547    0.568241    0.353180    11.00000   -1.50000
H33B  2   -0.012455    0.564024    0.389097    11.00000   -1.50000
H33C  2   -0.045893    0.459887    0.403490    11.00000   -1.50000
AFIX   0
C34   1   -0.045859    0.537842    0.124197    11.00000    0.02245    0.03946 =
         0.03867    0.00818   -0.00573   -0.00932
AFIX 137
H34A  2   -0.010204    0.579063    0.092025    11.00000   -1.50000
H34B  2   -0.128550    0.589220    0.138168    11.00000   -1.50000
H34C  2   -0.052457    0.480225    0.102788    11.00000   -1.50000
AFIX   0
PART 1 21
C35   1    0.202793    0.383203    0.389469    21.00000    0.02743    0.04881 =
         0.03112   -0.02194    0.00152   -0.00366
C36   1    0.256420    0.450051    0.404953    21.00000    0.03603    0.04059 =
         0.04598   -0.02433   -0.00699    0.00102
C37   1    0.293584    0.434122    0.472274    21.00000    0.04494    0.05557 =
         0.05891   -0.03605   -0.01431    0.00237
AFIX  43
H37   2    0.328492    0.479122    0.485414    21.00000   -1.20000
AFIX   0
C38   1    0.279633    0.353731    0.519158    21.00000    0.04151    0.08235 =
         0.03261   -0.03037   -0.00285    0.00322
AFIX  43
H38   2    0.306351    0.343629    0.564118    21.00000   -1.20000
AFIX   0
C39   1    0.228653    0.288504    0.502778    21.00000    0.04686    0.08846 =
         0.02954   -0.01542    0.00398   -0.01589
AFIX  43
H39   2    0.221234    0.233181    0.536124    21.00000   -1.20000
AFIX   0
C40   1    0.187196    0.302088    0.437514    21.00000    0.04259    0.07084 =
         0.02433   -0.01104    0.00512   -0.01737
C41   1    0.273200    0.537766    0.353107    21.00000    0.05465    0.03381 =
         0.07453   -0.02567   -0.02506   -0.00648
AFIX  13
H41   2    0.246675    0.531171    0.308622    21.00000   -1.20000
AFIX   0
C42   1    0.408379    0.518268    0.345548    21.00000    0.06197    0.04274 =
         0.15447    0.00117   -0.02752   -0.02053
AFIX 137
H42A  2    0.459624    0.442022    0.336316    21.00000   -1.50000
H42B  2    0.436121    0.529109    0.387350    21.00000   -1.50000
H42C  2    0.416391    0.571124    0.308114    21.00000   -1.50000
AFIX   0
C43   1    0.190088    0.655219    0.368241    21.00000    0.08016    0.04243 =
         0.14044   -0.03291   -0.04419    0.00913
AFIX 137
H43A  2    0.208651    0.709087    0.336265    21.00000   -1.50000
H43B  2    0.205239    0.661587    0.414301    21.00000   -1.50000
H43C  2    0.102922    0.670519    0.363889    21.00000   -1.50000
AFIX   0
C44   1    0.125349    0.233521    0.419249    21.00000    0.05418    0.08120 =
         0.03634    0.00160    0.00760   -0.03115
AFIX  13
H44   2    0.059354    0.283906    0.385904    21.00000   -1.20000
AFIX   0
C45   1    0.213044    0.138829    0.383666    21.00000    0.06123    0.06504 =
         0.08531   -0.01845    0.02263   -0.03282
AFIX 137
H45A  2    0.249208    0.167697    0.344359    21.00000   -1.50000
H45B  2    0.167850    0.100798    0.368858    21.00000   -1.50000
H45C  2    0.279356    0.086136    0.414537    21.00000   -1.50000
AFIX   0
C46   1    0.060609    0.192494    0.476726    21.00000    0.06235    0.09183 =
         0.05280   -0.00238    0.01502   -0.03592
AFIX 137
H46A  2    0.011385    0.160705    0.458965    21.00000   -1.50000
H46B  2    0.005836    0.254851    0.500323    21.00000   -1.50000
H46C  2    0.122561    0.135281    0.508220    21.00000   -1.50000
AFIX   0
PART 2 -21
C35'  1    0.213922    0.422184    0.386242   -21.00000    0.01569
C36'  1    0.276631    0.487194    0.387847   -21.00000    0.01637
C37'  1    0.318044    0.486639    0.451006   -21.00000    0.01473
AFIX  43
H37'  2    0.361662    0.529568    0.455250   -21.00000   -1.20000
AFIX   0
C38'  1    0.295979    0.423682    0.507877   -21.00000    0.02099
AFIX  43
H38'  2    0.323726    0.424864    0.550698   -21.00000   -1.20000
AFIX   0
C39'  1    0.233864    0.359154    0.502745   -21.00000    0.01737
AFIX  43
H39'  2    0.220258    0.316204    0.542053   -21.00000   -1.20000
AFIX   0
C40'  1    0.191893    0.356645    0.441614   -21.00000    0.01499
C41'  1    0.295564    0.558159    0.325185   -21.00000    0.03578
AFIX  13
H41'  2    0.297725    0.522947    0.284609   -21.00000   -1.20000
AFIX   0
C42'  1    0.412369    0.575766    0.325966   -21.00000    0.04950
AFIX 137
H42D  2    0.439013    0.564210    0.372655   -21.00000   -1.50000
H42E  2    0.395096    0.651863    0.305211   -21.00000   -1.50000
H42F  2    0.478313    0.522577    0.300535   -21.00000   -1.50000
AFIX   0
C43'  1    0.185494    0.671584    0.319909   -21.00000    0.05232
AFIX 137
H43D  2    0.156241    0.689702    0.365261   -21.00000   -1.50000
H43E  2    0.118560    0.670523    0.295261   -21.00000   -1.50000
H43F  2    0.210486    0.727893    0.295792   -21.00000   -1.50000
AFIX   0
C44'  1    0.123304    0.284661    0.442650   -21.00000    0.01588
AFIX  13
H44'  2    0.079052    0.308207    0.398552   -21.00000   -1.20000
AFIX   0
C45'  1    0.207270    0.161994    0.444984   -21.00000    0.04253
AFIX 137
H45D  2    0.159467    0.123541    0.434029   -21.00000   -1.50000
H45E  2    0.242052    0.131112    0.490318   -21.00000   -1.50000
H45F  2    0.274811    0.151681    0.412119   -21.00000   -1.50000
AFIX   0
C46'  1    0.022823    0.304077    0.496701   -21.00000    0.02356
AFIX 137
H46D  2   -0.033573    0.383621    0.492563   -21.00000   -1.50000
H46E  2    0.061234    0.279268    0.541374   -21.00000   -1.50000
H46F  2   -0.023914    0.261850    0.490981   -21.00000   -1.50000
AFIX   0
PART 0
C47   1    0.211773    0.424984    0.110251    11.00000    0.02191    0.03177 =
         0.02378    0.00728   -0.00437   -0.00828
C48   1    0.262650    0.500913    0.088027    11.00000    0.02707    0.03757 =
         0.03685    0.01164   -0.00657   -0.01367
C49   1    0.317587    0.496952    0.023903    11.00000    0.03295    0.05389 =
         0.03977    0.01803   -0.00321   -0.02111
AFIX  43
H49   2    0.351840    0.547867    0.007457    11.00000   -1.20000
AFIX   0
C50   1    0.322932    0.420472   -0.015884    11.00000    0.03239    0.06227 =
         0.02942    0.01246    0.00327   -0.01475
AFIX  43
H50   2    0.361293    0.418630   -0.059112    11.00000   -1.20000
AFIX   0
C51   1    0.272622    0.346738    0.007079    11.00000    0.03363    0.04841 =
         0.02445    0.00060    0.00014   -0.00830
AFIX  43
H51   2    0.276323    0.294892   -0.020946    11.00000   -1.20000
AFIX   0
C52   1    0.216366    0.346396    0.070516    11.00000    0.02537    0.03640 =
         0.02275    0.00416   -0.00210   -0.00887
C53   1    0.254912    0.587827    0.129964    11.00000    0.05368    0.04644 =
         0.04335    0.00948   -0.00744   -0.03370
AFIX  13
H53   2    0.230684    0.566417    0.176858    11.00000   -1.20000
AFIX   0
C54   1    0.155680    0.703525    0.103896    11.00000    0.04088    0.05715 =
         0.08237   -0.01873   -0.00003   -0.01026
AFIX 137
H54A  2    0.177183    0.727084    0.057968    11.00000   -1.50000
H54B  2    0.151080    0.756545    0.133365    11.00000   -1.50000
H54C  2    0.075109    0.701180    0.103627    11.00000   -1.50000
AFIX   0
C55   1    0.378372    0.593031    0.134045    11.00000    0.04989    0.04559 =
         0.16549   -0.00410   -0.03908   -0.01836
AFIX 137
H55A  2    0.395829    0.629267    0.090896    11.00000   -1.50000
H55B  2    0.444497    0.517357    0.143879    11.00000   -1.50000
H55C  2    0.374390    0.635826    0.169992    11.00000   -1.50000
AFIX   0
C56   1    0.164823    0.262131    0.094035    11.00000    0.04288    0.03862 =
         0.02121   -0.00454    0.00138   -0.01794
AFIX  13
H56   2    0.116850    0.282644    0.136591    11.00000   -1.20000
AFIX   0
C57   1    0.075557    0.264401    0.042370    11.00000    0.05192    0.06289 =
         0.02638   -0.00697    0.00005   -0.03120
AFIX 137
H57A  2    0.008335    0.339699    0.033460    11.00000   -1.50000
H57B  2    0.040622    0.211925    0.060280    11.00000   -1.50000
H57C  2    0.120644    0.243031    0.000341    11.00000   -1.50000
AFIX   0
C58   1    0.269132    0.144522    0.110183    11.00000    0.06150    0.03716 =
         0.03053   -0.00570   -0.00589   -0.01924
AFIX 137
H58A  2    0.317126    0.121808    0.069108    11.00000   -1.50000
H58B  2    0.233247    0.092521    0.127452    11.00000   -1.50000
H58C  2    0.323758    0.143991    0.144322    11.00000   -1.50000
REM #####
AFIX   0
HKLF 4




REM  jus_001m in P-1
REM R1 =  0.0522 for   12469 Fo > 4sig(Fo)  and  0.0770 for all   16759 data
REM    686 parameters refined using    100 restraints

END

WGHT      0.0601      5.2797

REM Highest difference peak  2.964,  deepest hole -1.184,  1-sigma level  0.094
Q1    1   0.6013  0.1437  0.2606  11.00000  0.05    2.96
Q2    1   0.5363  0.0044  0.4158  11.00000  0.05    1.94
Q3    1   0.5014  0.0369  0.3719  11.00000  0.05    1.82
Q4    1   0.2431  0.3049  0.2627  11.00000  0.05    1.63
Q5    1   0.5788  0.0120  0.3837  11.00000  0.05    1.49
Q6    1   0.4864  0.1981  0.2389  11.00000  0.05    0.83
Q7    1   0.4795  0.3142  0.2716  11.00000  0.05    0.76
Q8    1   0.1959  0.1769  0.4189  11.00000  0.05    0.72
Q9    1   0.7743  0.4022  0.3410  11.00000  0.05    0.69
Q10   1   0.7494  0.3446  0.3886  11.00000  0.05    0.68
Q11   1   0.7939  0.3665  0.2776  11.00000  0.05    0.66
Q12   1   0.5531  0.2097  0.2302  11.00000  0.05    0.54
Q13   1   0.4376  0.2726  0.2507  11.00000  0.05    0.52
Q14   1   0.2333  0.3555  0.2909  11.00000  0.05    0.50
Q15   1   0.7407  0.2349  0.3725  11.00000  0.05    0.47
Q16   1   0.6013  0.0382  0.3315  11.00000  0.05    0.47
Q17   1   0.9419  0.1601  0.1843  11.00000  0.05    0.47
Q18   1   0.4707  0.3007  0.1812  11.00000  0.05    0.46
Q19   1   0.3449  0.3034  0.2717  11.00000  0.05    0.45
Q20   1   0.7774  0.3379  0.3334  11.00000  0.05    0.45
Q21   1   0.2232  0.1582  0.4677  11.00000  0.05    0.45
Q22   1   0.7761  0.2379  0.3173  11.00000  0.05    0.44
Q23   1   0.7853  0.2696  0.2635  11.00000  0.05    0.44
Q24   1   0.3797  0.3001  0.2091  11.00000  0.05    0.44
Q25   1   0.4182  0.2345  0.2290  11.00000  0.05    0.43
Q26   1   0.5195  0.2389  0.2515  11.00000  0.05    0.43
Q27   1   0.6840  0.1359  0.5329  11.00000  0.05    0.42
Q28   1   0.8454  0.2379  0.2437  11.00000  0.05    0.41
Q29   1   0.0457  0.2625  0.4921  11.00000  0.05    0.40
Q30   1   0.4464  0.3279  0.2168  11.00000  0.05    0.40
Q31   1   0.9315  0.2239  0.2123  11.00000  0.05    0.40
Q32   1   0.3590 -0.1240  0.2696  11.00000  0.05    0.40
Q33   1  -0.0839  0.5504  0.2317  11.00000  0.05    0.40
Q34   1   0.2404  0.3973  0.2290  11.00000  0.05    0.39
Q35   1   0.2796  0.5318  0.1149  11.00000  0.05    0.38
Q36   1   0.9796  0.1769  0.2421  11.00000  0.05    0.38
Q37   1   0.1801  0.1539  0.2886  11.00000  0.05    0.37
Q38   1   0.7293  0.3937  0.1693  11.00000  0.05    0.36
Q39   1  -0.0018  0.5088  0.1603  11.00000  0.05    0.36
Q40   1   0.0207  0.4837  0.2192  11.00000  0.05    0.36
Q41   1   0.1765  0.1733  0.3408  11.00000  0.05    0.36
Q42   1   0.7770  0.3260  0.1943  11.00000  0.05    0.36
Q43   1   0.6747  0.0999  0.4589  11.00000  0.05    0.35
Q44   1   0.8265 -0.0633  0.2830  11.00000  0.05    0.35
Q45   1   0.4777 -0.1021  0.2717  11.00000  0.05    0.35
Q46   1   0.6511  0.0356  0.2778  11.00000  0.05    0.35
Q47   1   0.0280  0.4768  0.2769  11.00000  0.05    0.35
Q48   1   0.7408  0.0649  0.3438  11.00000  0.05    0.34
Q49   1   0.2515  0.4541  0.1020  11.00000  0.05    0.34
Q50   1   0.5469  0.1290  0.4460  11.00000  0.05    0.33
;
_shelx_res_checksum              24894
####################################################################### 
# 
# 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_jus_126dm

_database_code_depnum_ccdc_archive 'CCDC 1958056'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universitaet Duisburg Essen'
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H82 As Br Ga2 N4'
_chemical_formula_weight         1129.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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 