# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2049785'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H58 Cl4 Ga2'
_chemical_formula_sum            'C34 H58 Cl4 Ga2'
_chemical_formula_weight         748.04

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 0.0016S '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'
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'

_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                   11.601(2)
_cell_length_b                   12.454(2)
_cell_length_c                   13.378(3)
_cell_angle_alpha                91.96(2)
_cell_angle_beta                 101.72(3)
_cell_angle_gamma                90.14(2)
_cell_volume                     1891.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7119
_cell_measurement_theta_min      2.416
_cell_measurement_theta_max      27.501

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    1.728
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.581372
_exptl_absorpt_correction_T_max  0.745554
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74912
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         27.638
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8777
_reflns_number_gt                6598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+0.3937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8777
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Ga1 Ga 0.02647(2) 0.45283(2) 0.62157(2) 0.01506(8) Uani 1 1 d . . . . .
Cl1 Cl -0.14071(5) 0.49158(5) 0.49691(5) 0.01849(14) Uani 1 1 d . . . . .
Cl2 Cl 0.04547(6) 0.59239(5) 0.72315(5) 0.02390(15) Uani 1 1 d . . . . .
C1 C 0.0511(2) 0.30333(18) 0.67247(18) 0.0139(5) Uani 1 1 d . . . . .
C2 C 0.1821(2) 0.32218(18) 0.69210(18) 0.0150(5) Uani 1 1 d . . . . .
H2 H 0.228553 0.314735 0.641466 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2248(2) 0.35087(19) 0.79041(19) 0.0162(5) Uani 1 1 d . . . . .
C4 C 0.1282(2) 0.3490(2) 0.84287(19) 0.0185(5) Uani 1 1 d . . . . .
H4 H 0.135749 0.365532 0.913760 0.022 Uiso 1 1 calc R U . . .
C5 C 0.0242(2) 0.32059(19) 0.77879(19) 0.0166(5) Uani 1 1 d . . . . .
C6 C -0.0939(2) 0.3193(2) 0.8131(2) 0.0237(6) Uani 1 1 d . . . . .
C7 C -0.0825(3) 0.3813(3) 0.9161(2) 0.0362(8) Uani 1 1 d . . . . .
H7A H -0.052512 0.453941 0.910348 0.054 Uiso 1 1 calc R U . . .
H7B H -0.027831 0.343786 0.968858 0.054 Uiso 1 1 calc R U . . .
H7C H -0.159861 0.385529 0.934668 0.054 Uiso 1 1 calc R U . . .
C8 C -0.1315(3) 0.2037(2) 0.8299(2) 0.0336(7) Uani 1 1 d . . . . .
H8A H -0.144925 0.162377 0.764892 0.050 Uiso 1 1 calc R U . . .
H8B H -0.204262 0.205401 0.856460 0.050 Uiso 1 1 calc R U . . .
H8C H -0.069234 0.169878 0.879158 0.050 Uiso 1 1 calc R U . . .
C9 C -0.1911(2) 0.3755(2) 0.7374(2) 0.0279(6) Uani 1 1 d . . . . .
H9A H -0.194800 0.344887 0.668393 0.042 Uiso 1 1 calc R U . . .
H9B H -0.173193 0.452565 0.738654 0.042 Uiso 1 1 calc R U . . .
H9C H -0.267048 0.364911 0.757189 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3500(2) 0.3845(2) 0.8397(2) 0.0193(5) Uani 1 1 d . . . . .
C11 C 0.3934(3) 0.3179(2) 0.9335(2) 0.0310(7) Uani 1 1 d . . . . .
H11A H 0.393051 0.241682 0.912675 0.047 Uiso 1 1 calc R U . . .
H11B H 0.341362 0.328785 0.982160 0.047 Uiso 1 1 calc R U . . .
H11C H 0.473669 0.340523 0.965916 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3511(3) 0.5041(2) 0.8718(2) 0.0268(6) Uani 1 1 d . . . . .
H12A H 0.319820 0.546281 0.811985 0.040 Uiso 1 1 calc R U . . .
H12B H 0.432051 0.527381 0.901064 0.040 Uiso 1 1 calc R U . . .
H12C H 0.302179 0.514953 0.922964 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4316(2) 0.3669(2) 0.7645(2) 0.0268(6) Uani 1 1 d . . . . .
H13A H 0.434543 0.290024 0.746985 0.040 Uiso 1 1 calc R U . . .
H13B H 0.510851 0.393110 0.795839 0.040 Uiso 1 1 calc R U . . .
H13C H 0.401787 0.406159 0.702443 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0082(2) 0.20518(19) 0.59773(19) 0.0164(5) Uani 1 1 d . . . . .
C15 C 0.0538(3) 0.10334(19) 0.6543(2) 0.0247(6) Uani 1 1 d . . . . .
H15A H 0.034223 0.040287 0.608004 0.037 Uiso 1 1 calc R U . . .
H15B H 0.016772 0.096070 0.713392 0.037 Uiso 1 1 calc R U . . .
H15C H 0.139399 0.108802 0.677502 0.037 Uiso 1 1 calc R U . . .
C16 C -0.1247(2) 0.1960(2) 0.5583(2) 0.0225(6) Uani 1 1 d . . . . .
H16A H -0.153167 0.261241 0.522718 0.034 Uiso 1 1 calc R U . . .
H16B H -0.163816 0.187149 0.615890 0.034 Uiso 1 1 calc R U . . .
H16C H -0.142272 0.133572 0.510867 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0628(2) 0.2105(2) 0.50247(19) 0.0215(6) Uani 1 1 d . . . . .
H17A H 0.032747 0.150475 0.454934 0.032 Uiso 1 1 calc R U . . .
H17B H 0.148638 0.205786 0.522673 0.032 Uiso 1 1 calc R U . . .
H17C H 0.041771 0.278542 0.469066 0.032 Uiso 1 1 calc R U . . .
Ga2 Ga 0.46577(3) 0.04753(2) 0.37917(2) 0.01541(8) Uani 1 1 d . . . . .
Cl3 Cl 0.36201(5) 0.00944(5) 0.50755(5) 0.01872(14) Uani 1 1 d . . . . .
Cl4 Cl 0.42989(6) -0.09136(5) 0.27722(5) 0.02363(15) Uani 1 1 d . . . . .
C18 C 0.4669(2) 0.19772(18) 0.33046(18) 0.0145(5) Uani 1 1 d . . . . .
C19 C 0.5875(2) 0.17900(18) 0.30759(19) 0.0157(5) Uani 1 1 d . . . . .
H19 H 0.659077 0.186539 0.356557 0.019 Uiso 1 1 calc R U . . .
C20 C 0.5801(2) 0.15013(19) 0.20828(19) 0.0165(5) Uani 1 1 d . . . . .
C21 C 0.4567(2) 0.15259(19) 0.15897(19) 0.0181(5) Uani 1 1 d . . . . .
H21 H 0.428033 0.136259 0.088380 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3866(2) 0.18103(19) 0.22562(19) 0.0171(5) Uani 1 1 d . . . . .
C23 C 0.2099(3) 0.1216(2) 0.0917(2) 0.0282(6) Uani 1 1 d . . . . .
H23A H 0.123764 0.116370 0.076401 0.042 Uiso 1 1 calc R U . . .
H23B H 0.243282 0.049335 0.095071 0.042 Uiso 1 1 calc R U . . .
H23C H 0.236259 0.160665 0.037933 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6799(2) 0.1141(2) 0.15770(19) 0.0185(5) Uani 1 1 d . . . . .
C25 C 0.6649(2) -0.0069(2) 0.1331(2) 0.0254(6) Uani 1 1 d . . . . .
H25A H 0.667713 -0.044994 0.196392 0.038 Uiso 1 1 calc R U . . .
H25B H 0.728563 -0.032155 0.100236 0.038 Uiso 1 1 calc R U . . .
H25C H 0.588929 -0.020816 0.086847 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6758(3) 0.1728(3) 0.0582(2) 0.0337(7) Uani 1 1 d . . . . .
H26A H 0.682661 0.250453 0.073118 0.051 Uiso 1 1 calc R U . . .
H26B H 0.600924 0.156652 0.011087 0.051 Uiso 1 1 calc R U . . .
H26C H 0.741105 0.148975 0.026857 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7988(2) 0.1350(2) 0.2287(2) 0.0262(6) Uani 1 1 d . . . . .
H27A H 0.801785 0.097267 0.292237 0.039 Uiso 1 1 calc R U . . .
H27B H 0.809231 0.212366 0.244153 0.039 Uiso 1 1 calc R U . . .
H27C H 0.861691 0.108990 0.195392 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4628(2) 0.29525(19) 0.40641(19) 0.0169(5) Uani 1 1 d . . . . .
C29 C 0.4779(3) 0.39708(19) 0.3497(2) 0.0261(6) Uani 1 1 d . . . . .
H29A H 0.552268 0.393881 0.325653 0.039 Uiso 1 1 calc R U . . .
H29B H 0.478893 0.459991 0.395899 0.039 Uiso 1 1 calc R U . . .
H29C H 0.412322 0.402695 0.291074 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5658(2) 0.2899(2) 0.49916(19) 0.0226(6) Uani 1 1 d . . . . .
H30A H 0.562023 0.221716 0.532816 0.034 Uiso 1 1 calc R U . . .
H30B H 0.560366 0.349736 0.547467 0.034 Uiso 1 1 calc R U . . .
H30C H 0.640612 0.294950 0.476177 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3510(2) 0.3029(2) 0.4502(2) 0.0220(6) Uani 1 1 d . . . . .
H31A H 0.356108 0.366366 0.496286 0.033 Uiso 1 1 calc R U . . .
H31B H 0.342848 0.238260 0.488062 0.033 Uiso 1 1 calc R U . . .
H31C H 0.282443 0.308919 0.394273 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2515(2) 0.1824(2) 0.1954(2) 0.0217(6) Uani 1 1 d . . . . .
C33 C 0.1937(2) 0.1245(2) 0.2720(2) 0.0257(6) Uani 1 1 d . . . . .
H33A H 0.222030 0.156348 0.340642 0.039 Uiso 1 1 calc R U . . .
H33B H 0.213947 0.048184 0.271363 0.039 Uiso 1 1 calc R U . . .
H33C H 0.107981 0.131954 0.252996 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2061(3) 0.2980(2) 0.1817(2) 0.0294(7) Uani 1 1 d . . . . .
H34A H 0.223495 0.337557 0.247693 0.044 Uiso 1 1 calc R U . . .
H34B H 0.120801 0.296344 0.155486 0.044 Uiso 1 1 calc R U . . .
H34C H 0.244973 0.333679 0.133187 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 C1 2.005(2) . ?
Ga1 Cl2 2.1520(8) . ?
Ga1 Cl1 2.3497(10) . ?
Ga1 Cl1 2.3817(9) 2_566 ?
Ga1 C2 2.495(2) . ?
C1 C2 1.505(3) . ?
C1 C5 1.525(3) . ?
C1 C14 1.566(3) . ?
C2 C3 1.344(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.439(4) . ?
C3 C10 1.519(3) . ?
C4 C5 1.368(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.531(3) . ?
C6 C7 1.538(4) . ?
C6 C8 1.540(4) . ?
C6 C9 1.541(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.526(4) . ?
C10 C11 1.528(4) . ?
C10 C12 1.535(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.527(3) . ?
C14 C17 1.537(4) . ?
C14 C15 1.538(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Ga2 C18 2.003(2) . ?
Ga2 Cl4 2.1518(8) . ?
Ga2 Cl3 2.3486(9) . ?
Ga2 Cl3 2.3753(10) 2_656 ?
Ga2 C19 2.497(2) . ?
C18 C19 1.509(3) . ?
C18 C22 1.525(3) . ?
C18 C28 1.564(3) . ?
C19 C20 1.350(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.451(3) . ?
C20 C24 1.517(3) . ?
C21 C22 1.362(3) . ?
C21 H21 0.9500 . ?
C22 C32 1.537(3) . ?
C23 C32 1.544(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.523(4) . ?
C24 C26 1.533(4) . ?
C24 C25 1.533(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.528(3) . ?
C28 C31 1.530(3) . ?
C28 C30 1.541(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.532(4) . ?
C32 C34 1.538(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ga1 Cl2 122.38(7) . . ?
C1 Ga1 Cl1 119.90(7) . . ?
Cl2 Ga1 Cl1 103.26(3) . . ?
C1 Ga1 Cl1 117.33(7) . 2_566 ?
Cl2 Ga1 Cl1 100.08(3) . 2_566 ?
Cl1 Ga1 Cl1 86.94(3) . 2_566 ?
C1 Ga1 C2 37.11(9) . . ?
Cl2 Ga1 C2 108.19(6) . . ?
Cl1 Ga1 C2 148.44(6) . . ?
Cl1 Ga1 C2 90.10(6) 2_566 . ?
Ga1 Cl1 Ga1 93.06(3) . 2_566 ?
C2 C1 C5 102.2(2) . . ?
C2 C1 C14 113.7(2) . . ?
C5 C1 C14 125.4(2) . . ?
C2 C1 Ga1 89.39(14) . . ?
C5 C1 Ga1 99.87(15) . . ?
C14 C1 Ga1 119.43(16) . . ?
C3 C2 C1 111.3(2) . . ?
C3 C2 Ga1 108.07(17) . . ?
C1 C2 Ga1 53.50(11) . . ?
C3 C2 H2 124.3 . . ?
C1 C2 H2 124.3 . . ?
Ga1 C2 H2 104.6 . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 C10 127.9(2) . . ?
C4 C3 C10 124.6(2) . . ?
C5 C4 C3 112.2(2) . . ?
C5 C4 H4 123.9 . . ?
C3 C4 H4 123.9 . . ?
C4 C5 C1 106.7(2) . . ?
C4 C5 C6 123.1(2) . . ?
C1 C5 C6 129.9(2) . . ?
C5 C6 C7 109.9(2) . . ?
C5 C6 C8 111.0(2) . . ?
C7 C6 C8 106.7(2) . . ?
C5 C6 C9 112.0(2) . . ?
C7 C6 C9 106.3(2) . . ?
C8 C6 C9 110.8(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C13 110.4(2) . . ?
C3 C10 C11 109.5(2) . . ?
C13 C10 C11 109.0(2) . . ?
C3 C10 C12 108.8(2) . . ?
C13 C10 C12 109.4(2) . . ?
C11 C10 C12 109.7(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C17 106.0(2) . . ?
C16 C14 C15 109.9(2) . . ?
C17 C14 C15 107.9(2) . . ?
C16 C14 C1 115.7(2) . . ?
C17 C14 C1 110.2(2) . . ?
C15 C14 C1 106.97(19) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 Ga2 Cl4 123.09(7) . . ?
C18 Ga2 Cl3 119.28(7) . . ?
Cl4 Ga2 Cl3 102.99(3) . . ?
C18 Ga2 Cl3 116.88(8) . 2_656 ?
Cl4 Ga2 Cl3 100.43(3) . 2_656 ?
Cl3 Ga2 Cl3 87.18(3) . 2_656 ?
C18 Ga2 C19 37.17(9) . . ?
Cl4 Ga2 C19 109.30(6) . . ?
Cl3 Ga2 C19 147.61(6) . . ?
Cl3 Ga2 C19 89.54(6) 2_656 . ?
Ga2 Cl3 Ga2 92.82(3) . 2_656 ?
C19 C18 C22 102.48(19) . . ?
C19 C18 C28 113.3(2) . . ?
C22 C18 C28 125.6(2) . . ?
C19 C18 Ga2 89.53(14) . . ?
C22 C18 Ga2 99.10(15) . . ?
C28 C18 Ga2 119.94(16) . . ?
C20 C19 C18 111.0(2) . . ?
C20 C19 Ga2 107.10(17) . . ?
C18 C19 Ga2 53.31(12) . . ?
C20 C19 H19 124.5 . . ?
C18 C19 H19 124.5 . . ?
Ga2 C19 H19 105.5 . . ?
C19 C20 C21 107.3(2) . . ?
C19 C20 C24 127.1(2) . . ?
C21 C20 C24 125.5(2) . . ?
C22 C21 C20 112.2(2) . . ?
C22 C21 H21 123.9 . . ?
C20 C21 H21 123.9 . . ?
C21 C22 C18 107.0(2) . . ?
C21 C22 C32 123.1(2) . . ?
C18 C22 C32 129.7(2) . . ?
C32 C23 H23A 109.5 . . ?
C32 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C32 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C27 110.9(2) . . ?
C20 C24 C26 110.6(2) . . ?
C27 C24 C26 109.3(2) . . ?
C20 C24 C25 107.9(2) . . ?
C27 C24 C25 109.1(2) . . ?
C26 C24 C25 109.0(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 109.8(2) . . ?
C29 C28 C30 108.2(2) . . ?
C31 C28 C30 106.0(2) . . ?
C29 C28 C18 107.2(2) . . ?
C31 C28 C18 115.3(2) . . ?
C30 C28 C18 110.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C22 112.0(2) . . ?
C33 C32 C34 110.9(2) . . ?
C22 C32 C34 111.0(2) . . ?
C33 C32 C23 106.0(2) . . ?
C22 C32 C23 109.9(2) . . ?
C34 C32 C23 106.7(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         1.190
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 2049788'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H29 Ga2 I3'
_chemical_formula_sum            'C17 H29 Ga2 I3'
_chemical_formula_weight         753.54

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   10.845(2)
_cell_length_b                   11.250(3)
_cell_length_c                   11.306(3)
_cell_angle_alpha                82.69(2)
_cell_angle_beta                 61.37(2)
_cell_angle_gamma                74.03(3)
_cell_volume                     1164.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9343
_cell_measurement_theta_min      2.2055
_cell_measurement_theta_max      27.879

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    6.289
_shelx_estimated_absorpt_T_min   0.309
_shelx_estimated_absorpt_T_max   0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3175
_exptl_absorpt_correction_T_max  0.4308
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20363
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         27.883
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5543
_reflns_number_gt                4918
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5543
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
I1 I 0.12673(2) 0.41004(2) 0.73635(2) 0.01748(6) Uani 1 1 d . . . . .
I2 I 0.46501(2) 0.09709(2) 0.66379(2) 0.01767(6) Uani 1 1 d . . . . .
I3 I 0.08181(2) 0.07158(2) 0.66642(2) 0.02127(6) Uani 1 1 d . . . . .
Ga1 Ga 0.34922(3) 0.25696(3) 0.37194(3) 0.01377(8) Uani 1 1 d . . . . .
Ga2 Ga 0.25637(3) 0.20341(3) 0.61263(3) 0.01295(7) Uani 1 1 d . . . . .
C1 C 0.3943(3) 0.4235(3) 0.2385(3) 0.0110(5) Uani 1 1 d . . . . .
C2 C 0.5183(3) 0.3159(3) 0.1829(3) 0.0117(5) Uani 1 1 d . . . . .
C3 C 0.4667(3) 0.2237(3) 0.1541(3) 0.0126(6) Uani 1 1 d . . . . .
H3 H 0.524545 0.144292 0.116848 0.015 Uiso 1 1 calc R U . . .
C4 C 0.3167(3) 0.2680(3) 0.1890(3) 0.0136(6) Uani 1 1 d . . . . .
C5 C 0.2737(3) 0.3899(3) 0.2409(3) 0.0133(6) Uani 1 1 d . . . . .
H5 H 0.178590 0.442084 0.272703 0.016 Uiso 1 1 calc R U . . .
C6 C 0.3752(3) 0.5531(3) 0.2832(3) 0.0134(6) Uani 1 1 d . . . . .
C7 C 0.2131(3) 0.6157(3) 0.3662(3) 0.0201(6) Uani 1 1 d . . . . .
H7A H 0.202691 0.696898 0.397652 0.030 Uiso 1 1 calc R U . . .
H7B H 0.168660 0.564116 0.443999 0.030 Uiso 1 1 calc R U . . .
H7C H 0.164961 0.625954 0.309828 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4356(4) 0.6333(3) 0.1568(3) 0.0211(7) Uani 1 1 d . . . . .
H8A H 0.538040 0.594852 0.099076 0.032 Uiso 1 1 calc R U . . .
H8B H 0.426026 0.715970 0.184200 0.032 Uiso 1 1 calc R U . . .
H8C H 0.380908 0.640137 0.106870 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4459(3) 0.5551(3) 0.3718(3) 0.0180(6) Uani 1 1 d . . . . .
H9A H 0.551422 0.526812 0.319016 0.027 Uiso 1 1 calc R U . . .
H9B H 0.411024 0.500264 0.448972 0.027 Uiso 1 1 calc R U . . .
H9C H 0.420534 0.639586 0.404111 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6771(3) 0.2894(3) 0.1550(3) 0.0152(6) Uani 1 1 d . . . . .
C11 C 0.7491(3) 0.3955(3) 0.0779(3) 0.0212(7) Uani 1 1 d . . . . .
H11A H 0.740911 0.412002 -0.005538 0.032 Uiso 1 1 calc R U . . .
H11B H 0.851706 0.371557 0.056235 0.032 Uiso 1 1 calc R U . . .
H11C H 0.700449 0.470175 0.134305 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6886(3) 0.2644(3) 0.2872(3) 0.0204(7) Uani 1 1 d . . . . .
H12A H 0.655947 0.189640 0.329514 0.031 Uiso 1 1 calc R U . . .
H12B H 0.627521 0.334899 0.348635 0.031 Uiso 1 1 calc R U . . .
H12C H 0.789557 0.252751 0.267466 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7677(3) 0.1728(3) 0.0666(3) 0.0211(7) Uani 1 1 d . . . . .
H13A H 0.762877 0.185074 -0.018667 0.032 Uiso 1 1 calc R U . . .
H13B H 0.729092 0.101784 0.113796 0.032 Uiso 1 1 calc R U . . .
H13C H 0.868694 0.157411 0.048226 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2193(3) 0.2043(3) 0.1717(3) 0.0163(6) Uani 1 1 d . . . . .
C15 C 0.1911(4) 0.2673(3) 0.0548(3) 0.0265(8) Uani 1 1 d . . . . .
H15A H 0.147639 0.355841 0.074208 0.040 Uiso 1 1 calc R U . . .
H15B H 0.124755 0.230255 0.044713 0.040 Uiso 1 1 calc R U . . .
H15C H 0.282913 0.255895 -0.028802 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0743(3) 0.2186(3) 0.3007(3) 0.0197(6) Uani 1 1 d . . . . .
H16A H 0.029133 0.306603 0.322608 0.030 Uiso 1 1 calc R U . . .
H16B H 0.091005 0.176618 0.375062 0.030 Uiso 1 1 calc R U . . .
H16C H 0.010105 0.181766 0.286931 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2913(4) 0.0670(3) 0.1390(4) 0.0326(9) Uani 1 1 d . . . . .
H17A H 0.229483 0.029400 0.122383 0.049 Uiso 1 1 calc R U . . .
H17B H 0.304781 0.025756 0.215184 0.049 Uiso 1 1 calc R U . . .
H17C H 0.385696 0.057848 0.058477 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ga2 2.5458(11) . ?
I2 Ga2 2.5445(8) . ?
I3 Ga2 2.5230(8) . ?
Ga1 C3 2.190(3) . ?
Ga1 C2 2.218(3) . ?
Ga1 C4 2.242(3) . ?
Ga1 C5 2.243(3) . ?
Ga1 C1 2.259(3) . ?
Ga1 Ga2 2.4643(9) . ?
C1 C5 1.446(4) . ?
C1 C2 1.469(4) . ?
C1 C6 1.531(4) . ?
C2 C3 1.441(4) . ?
C2 C10 1.542(4) . ?
C3 C4 1.428(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(4) . ?
C4 C14 1.521(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.530(4) . ?
C6 C7 1.541(4) . ?
C6 C8 1.545(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.539(4) . ?
C10 C12 1.543(4) . ?
C10 C11 1.546(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.529(4) . ?
C14 C16 1.532(4) . ?
C14 C15 1.540(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ga1 C2 38.15(10) . . ?
C3 Ga1 C4 37.57(10) . . ?
C2 Ga1 C4 63.90(10) . . ?
C3 Ga1 C5 61.82(11) . . ?
C2 Ga1 C5 62.90(10) . . ?
C4 Ga1 C5 37.09(10) . . ?
C3 Ga1 C1 63.20(11) . . ?
C2 Ga1 C1 38.28(10) . . ?
C4 Ga1 C1 63.39(10) . . ?
C5 Ga1 C1 37.46(10) . . ?
C3 Ga1 Ga2 156.77(8) . . ?
C2 Ga1 Ga2 149.97(7) . . ?
C4 Ga1 Ga2 146.06(8) . . ?
C5 Ga1 Ga2 138.03(8) . . ?
C1 Ga1 Ga2 138.93(7) . . ?
Ga1 Ga2 I3 107.38(3) . . ?
Ga1 Ga2 I2 110.40(3) . . ?
I3 Ga2 I2 113.16(2) . . ?
Ga1 Ga2 I1 104.78(3) . . ?
I3 Ga2 I1 111.32(3) . . ?
I2 Ga2 I1 109.46(3) . . ?
C5 C1 C2 106.0(2) . . ?
C5 C1 C6 120.1(2) . . ?
C2 C1 C6 133.9(2) . . ?
C5 C1 Ga1 70.65(16) . . ?
C2 C1 Ga1 69.35(15) . . ?
C6 C1 Ga1 126.64(18) . . ?
C3 C2 C1 106.5(2) . . ?
C3 C2 C10 120.5(3) . . ?
C1 C2 C10 132.9(3) . . ?
C3 C2 Ga1 69.86(15) . . ?
C1 C2 Ga1 72.37(15) . . ?
C10 C2 Ga1 122.02(19) . . ?
C4 C3 C2 110.7(3) . . ?
C4 C3 Ga1 73.20(16) . . ?
C2 C3 Ga1 71.98(15) . . ?
C4 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
Ga1 C3 H3 121.7 . . ?
C5 C4 C3 105.9(3) . . ?
C5 C4 C14 125.2(3) . . ?
C3 C4 C14 128.9(3) . . ?
C5 C4 Ga1 71.47(16) . . ?
C3 C4 Ga1 69.23(16) . . ?
C14 C4 Ga1 125.6(2) . . ?
C4 C5 C1 110.9(2) . . ?
C4 C5 Ga1 71.45(16) . . ?
C1 C5 Ga1 71.89(15) . . ?
C4 C5 H5 124.6 . . ?
C1 C5 H5 124.6 . . ?
Ga1 C5 H5 123.7 . . ?
C9 C6 C1 114.2(2) . . ?
C9 C6 C7 106.3(2) . . ?
C1 C6 C7 110.4(2) . . ?
C9 C6 C8 110.2(2) . . ?
C1 C6 C8 108.8(2) . . ?
C7 C6 C8 106.8(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C2 110.0(2) . . ?
C13 C10 C12 107.0(2) . . ?
C2 C10 C12 111.0(2) . . ?
C13 C10 C11 106.5(2) . . ?
C2 C10 C11 112.6(2) . . ?
C12 C10 C11 109.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C17 111.1(3) . . ?
C4 C14 C16 110.0(2) . . ?
C17 C14 C16 109.5(3) . . ?
C4 C14 C15 108.1(3) . . ?
C17 C14 C15 109.2(3) . . ?
C16 C14 C15 108.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.995
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.138



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

data_7
_database_code_depnum_ccdc_archive 'CCDC 2049789'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H76 Br2 In2'
_chemical_formula_sum            'C42 H76 Br2 In2'
_chemical_formula_weight         970.48

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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                   9.494(2)
_cell_length_b                   10.197(2)
_cell_length_c                   12.616(3)
_cell_angle_alpha                71.33(2)
_cell_angle_beta                 73.77(2)
_cell_angle_gamma                77.36(3)
_cell_volume                     1099.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4445
_cell_measurement_theta_min      2.353
_cell_measurement_theta_max      23.381

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.891
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22845
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.749
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5060
_reflns_number_gt                4017
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5060
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
In1 In 0.37067(2) 0.41311(2) 0.15364(2) 0.01720(8) Uani 1 1 d . . . . .
Br1 Br 0.51593(3) 0.63815(3) 0.06113(3) 0.01938(9) Uani 1 1 d . . . . .
C1 C 0.4813(3) 0.2515(3) 0.2867(3) 0.0160(7) Uani 1 1 d . . . . .
C2 C 0.3477(3) 0.2549(3) 0.3837(3) 0.0162(7) Uani 1 1 d . . . . .
C3 C 0.2580(3) 0.1690(3) 0.3783(3) 0.0177(7) Uani 1 1 d . . . . .
H3 H 0.164562 0.153961 0.429431 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3218(3) 0.1046(3) 0.2863(3) 0.0172(7) Uani 1 1 d . . . . .
C5 C 0.4565(3) 0.1515(3) 0.2334(3) 0.0163(7) Uani 1 1 d . . . . .
H5 H 0.524529 0.123191 0.170840 0.020 Uiso 1 1 calc R U . . .
C6 C 0.6458(3) 0.2541(3) 0.2833(3) 0.0185(7) Uani 1 1 d . . . . .
C7 C 0.6764(3) 0.3790(3) 0.3105(3) 0.0222(8) Uani 1 1 d . . . . .
H7A H 0.782684 0.370815 0.305469 0.033 Uiso 1 1 calc R U . . .
H7B H 0.621038 0.381042 0.388283 0.033 Uiso 1 1 calc R U . . .
H7C H 0.645085 0.465472 0.255126 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7421(3) 0.2537(4) 0.1641(3) 0.0222(8) Uani 1 1 d . . . . .
H8A H 0.704869 0.334242 0.106558 0.033 Uiso 1 1 calc R U . . .
H8B H 0.738454 0.167186 0.147361 0.033 Uiso 1 1 calc R U . . .
H8C H 0.844605 0.259444 0.161797 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6941(4) 0.1178(4) 0.3702(3) 0.0264(8) Uani 1 1 d . . . . .
H9A H 0.686799 0.037436 0.346432 0.040 Uiso 1 1 calc R U . . .
H9B H 0.629441 0.114090 0.446458 0.040 Uiso 1 1 calc R U . . .
H9C H 0.796819 0.115144 0.373082 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3017(3) 0.3411(3) 0.4702(3) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.3928(4) 0.2851(4) 0.5642(3) 0.0243(8) Uani 1 1 d . . . . .
H11A H 0.497306 0.294645 0.528708 0.036 Uiso 1 1 calc R U . . .
H11B H 0.383222 0.186324 0.602447 0.036 Uiso 1 1 calc R U . . .
H11C H 0.355433 0.338962 0.620705 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1392(3) 0.3300(4) 0.5353(3) 0.0263(8) Uani 1 1 d . . . . .
H12A H 0.075607 0.360227 0.480158 0.039 Uiso 1 1 calc R U . . .
H12B H 0.108825 0.389860 0.587344 0.039 Uiso 1 1 calc R U . . .
H12C H 0.129954 0.232749 0.579880 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3090(4) 0.4972(3) 0.4117(3) 0.0240(8) Uani 1 1 d . . . . .
H13A H 0.410024 0.510060 0.367077 0.036 Uiso 1 1 calc R U . . .
H13B H 0.281365 0.548053 0.470166 0.036 Uiso 1 1 calc R U . . .
H13C H 0.240173 0.533121 0.360311 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2492(3) 0.0118(3) 0.2513(3) 0.0209(7) Uani 1 1 d . . . . .
C15 C 0.1212(4) 0.1006(4) 0.1999(3) 0.0339(9) Uani 1 1 d . . . . .
H15A H 0.159098 0.172801 0.130845 0.051 Uiso 1 1 calc R U . . .
H15B H 0.051313 0.145081 0.256107 0.051 Uiso 1 1 calc R U . . .
H15C H 0.070534 0.041254 0.179474 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3571(4) -0.0519(5) 0.1619(4) 0.0493(13) Uani 1 1 d . . . . .
H16A H 0.308356 -0.113268 0.142015 0.074 Uiso 1 1 calc R U . . .
H16B H 0.442772 -0.106491 0.192537 0.074 Uiso 1 1 calc R U . . .
H16C H 0.390317 0.022576 0.093025 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1897(5) -0.1035(4) 0.3564(3) 0.0448(11) Uani 1 1 d . . . . .
H17A H 0.142366 -0.162761 0.332977 0.067 Uiso 1 1 calc R U . . .
H17B H 0.116762 -0.061337 0.412746 0.067 Uiso 1 1 calc R U . . .
H17C H 0.271631 -0.160418 0.390718 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1411(3) 0.4866(3) 0.1480(3) 0.0218(8) Uani 1 1 d . . . . .
H18A H 0.124565 0.471946 0.078719 0.026 Uiso 1 1 calc R U . . .
H18B H 0.079315 0.427682 0.215684 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0858(3) 0.6402(3) 0.1460(3) 0.0186(7) Uani 1 1 d . . . . .
H19A H 0.091316 0.654035 0.218816 0.022 Uiso 1 1 calc R U . . .
H19B H 0.151571 0.699990 0.082350 0.022 Uiso 1 1 calc R U . . .
C20 C -0.0721(3) 0.6853(3) 0.1308(3) 0.0229(8) Uani 1 1 d . . . . .
H20A H -0.137772 0.626234 0.195272 0.027 Uiso 1 1 calc R U . . .
H20B H -0.077700 0.669232 0.058871 0.027 Uiso 1 1 calc R U . . .
C21 C -0.1292(4) 0.8389(3) 0.1263(3) 0.0291(9) Uani 1 1 d . . . . .
H21A H -0.068887 0.898545 0.059649 0.044 Uiso 1 1 calc R U . . .
H21B H -0.122536 0.856284 0.196690 0.044 Uiso 1 1 calc R U . . .
H21C H -0.232681 0.860392 0.119706 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 C18 2.158(3) . ?
In1 C1 2.257(3) . ?
In1 C5 2.566(3) . ?
In1 Br1 2.7019(9) . ?
In1 Br1 2.7935(8) 2_665 ?
C1 C5 1.477(4) . ?
C1 C2 1.499(4) . ?
C1 C6 1.557(4) . ?
C2 C3 1.378(4) . ?
C2 C10 1.527(4) . ?
C3 C4 1.436(4) . ?
C4 C5 1.376(4) . ?
C4 C14 1.513(4) . ?
C6 C7 1.523(4) . ?
C6 C8 1.526(4) . ?
C6 C9 1.540(4) . ?
C10 C13 1.533(4) . ?
C10 C12 1.541(4) . ?
C10 C11 1.550(4) . ?
C14 C16 1.509(5) . ?
C14 C15 1.517(5) . ?
C14 C17 1.527(5) . ?
C18 C19 1.533(4) . ?
C19 C20 1.516(4) . ?
C20 C21 1.529(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
C18 In1 C1 132.49(12) . . ?
C18 In1 C5 120.00(11) . . ?
C1 In1 C5 34.92(10) . . ?
C18 In1 Br1 107.17(9) . . ?
C1 In1 Br1 110.23(8) . . ?
C5 In1 Br1 132.81(7) . . ?
C18 In1 Br1 100.78(9) . 2_665 ?
C1 In1 Br1 110.49(8) . 2_665 ?
C5 In1 Br1 84.76(7) . 2_665 ?
Br1 In1 Br1 85.14(2) . 2_665 ?
In1 Br1 In1 94.86(2) . 2_665 ?
C5 C1 C2 103.8(2) . . ?
C5 C1 C6 115.7(3) . . ?
C2 C1 C6 129.0(3) . . ?
C5 C1 In1 84.05(18) . . ?
C2 C1 In1 94.56(19) . . ?
C6 C1 In1 119.4(2) . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 C10 122.5(3) . . ?
C1 C2 C10 130.7(3) . . ?
C2 C3 C4 112.2(3) . . ?
C5 C4 C3 106.2(3) . . ?
C5 C4 C14 127.6(3) . . ?
C3 C4 C14 126.1(3) . . ?
C4 C5 C1 111.0(3) . . ?
C4 C5 In1 100.3(2) . . ?
C1 C5 In1 61.03(16) . . ?
C7 C6 C8 106.2(2) . . ?
C7 C6 C9 109.8(3) . . ?
C8 C6 C9 108.6(3) . . ?
C7 C6 C1 116.0(3) . . ?
C8 C6 C1 110.1(3) . . ?
C9 C6 C1 106.0(2) . . ?
C2 C10 C13 112.2(3) . . ?
C2 C10 C12 110.0(3) . . ?
C13 C10 C12 106.1(3) . . ?
C2 C10 C11 112.0(3) . . ?
C13 C10 C11 110.9(3) . . ?
C12 C10 C11 105.3(3) . . ?
C16 C14 C4 111.0(3) . . ?
C16 C14 C15 108.3(3) . . ?
C4 C14 C15 108.5(3) . . ?
C16 C14 C17 109.9(3) . . ?
C4 C14 C17 110.0(3) . . ?
C15 C14 C17 109.1(3) . . ?
C19 C18 In1 116.4(2) . . ?
C20 C19 C18 112.4(3) . . ?
C19 C20 C21 113.5(3) . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2049786'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H58 Ga2 I4'
_chemical_formula_sum            'C34 H58 Ga2 I4'
_chemical_formula_weight         1113.84

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 as comments.
;

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                   9.984(2)
_cell_length_b                   23.624(3)
_cell_length_c                   17.260(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.89(2)
_cell_angle_gamma                90
_cell_volume                     4010.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      27.4275

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    4.443
_shelx_estimated_absorpt_T_min   0.478
_shelx_estimated_absorpt_T_max   0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3666
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_source                  'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91909
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9248
_reflns_number_gt                6996
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+1.3110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9248
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_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
I1 I 0.40659(2) 0.23464(2) 0.66436(2) 0.02245(7) Uani 1 1 d . . . . .
I2 I 0.44397(2) 0.35670(2) 0.83929(2) 0.01622(6) Uani 1 1 d . . . . .
I3 I 0.55915(2) 0.39333(2) 0.64198(2) 0.01597(6) Uani 1 1 d . . . . .
I4 I 0.60458(2) 0.51450(2) 0.81794(2) 0.01941(6) Uani 1 1 d . . . . .
Ga1 Ga 0.58006(4) 0.30007(2) 0.74093(2) 0.01424(9) Uani 1 1 d . . . . .
Ga2 Ga 0.42703(4) 0.45036(2) 0.74242(2) 0.01351(9) Uani 1 1 d . . . . .
C1 C 0.7744(4) 0.27548(15) 0.7823(2) 0.0126(7) Uani 1 1 d . . . . .
C2 C 0.7567(3) 0.21206(15) 0.7938(2) 0.0142(8) Uani 1 1 d . . . . .
C3 C 0.7731(3) 0.18626(16) 0.7254(2) 0.0145(8) Uani 1 1 d . . . . .
H3 H 0.765075 0.146628 0.716465 0.017 Uiso 1 1 calc R U . . .
C4 C 0.8042(3) 0.22659(15) 0.6679(2) 0.0128(7) Uani 1 1 d . . . . .
C5 C 0.8060(4) 0.27830(15) 0.7006(2) 0.0143(8) Uani 1 1 d . . . . .
H5 H 0.824827 0.312303 0.675090 0.017 Uiso 1 1 calc R U . . .
C6 C 0.8662(4) 0.31467(16) 0.8417(2) 0.0173(8) Uani 1 1 d . . . . .
C7 C 1.0122(4) 0.29185(16) 0.8477(2) 0.0211(9) Uani 1 1 d . . . . .
H7A H 1.034789 0.288429 0.794862 0.032 Uiso 1 1 calc R U . . .
H7B H 1.018638 0.254604 0.873062 0.032 Uiso 1 1 calc R U . . .
H7C H 1.075879 0.318015 0.878999 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8635(4) 0.37585(16) 0.8109(2) 0.0205(8) Uani 1 1 d . . . . .
H8A H 0.882456 0.375860 0.757058 0.031 Uiso 1 1 calc R U . . .
H8B H 0.932757 0.398278 0.844722 0.031 Uiso 1 1 calc R U . . .
H8C H 0.773623 0.392377 0.811356 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8309(4) 0.31875(17) 0.9243(2) 0.0209(9) Uani 1 1 d . . . . .
H9A H 0.738191 0.333356 0.920873 0.031 Uiso 1 1 calc R U . . .
H9B H 0.894871 0.344399 0.956357 0.031 Uiso 1 1 calc R U . . .
H9C H 0.836942 0.281115 0.948498 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7150(4) 0.17977(16) 0.8626(2) 0.0174(8) Uani 1 1 d . . . . .
C11 C 0.6025(4) 0.21013(16) 0.8972(2) 0.0191(8) Uani 1 1 d . . . . .
H11A H 0.520706 0.213072 0.856943 0.029 Uiso 1 1 calc R U . . .
H11B H 0.633552 0.248144 0.914603 0.029 Uiso 1 1 calc R U . . .
H11C H 0.581675 0.188544 0.942138 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8391(4) 0.16829(18) 0.9278(2) 0.0253(9) Uani 1 1 d . . . . .
H12A H 0.906427 0.145801 0.906171 0.038 Uiso 1 1 calc R U . . .
H12B H 0.809578 0.147435 0.971020 0.038 Uiso 1 1 calc R U . . .
H12C H 0.879840 0.204359 0.947614 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6575(4) 0.12111(16) 0.8344(2) 0.0242(9) Uani 1 1 d . . . . .
H13A H 0.580522 0.126024 0.791291 0.036 Uiso 1 1 calc R U . . .
H13B H 0.626948 0.101280 0.878061 0.036 Uiso 1 1 calc R U . . .
H13C H 0.728573 0.098859 0.815824 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8308(4) 0.21126(16) 0.5870(2) 0.0164(8) Uani 1 1 d . . . . .
C15 C 0.8148(4) 0.26249(17) 0.5325(2) 0.0265(9) Uani 1 1 d . . . . .
H15A H 0.830455 0.251063 0.480173 0.040 Uiso 1 1 calc R U . . .
H15B H 0.881094 0.291569 0.553691 0.040 Uiso 1 1 calc R U . . .
H15C H 0.722656 0.277781 0.528505 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7321(4) 0.16490(18) 0.5506(2) 0.0268(9) Uani 1 1 d . . . . .
H16A H 0.638404 0.178390 0.546989 0.040 Uiso 1 1 calc R U . . .
H16B H 0.745164 0.130982 0.583773 0.040 Uiso 1 1 calc R U . . .
H16C H 0.749637 0.155693 0.497925 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9763(4) 0.1885(2) 0.5951(2) 0.0341(11) Uani 1 1 d . . . . .
H17A H 0.996189 0.179190 0.542861 0.051 Uiso 1 1 calc R U . . .
H17B H 0.985366 0.154350 0.627826 0.051 Uiso 1 1 calc R U . . .
H17C H 1.040415 0.217311 0.619637 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2338(3) 0.47727(14) 0.7046(2) 0.0123(7) Uani 1 1 d . . . . .
C19 C 0.2532(3) 0.54096(15) 0.6997(2) 0.0135(8) Uani 1 1 d . . . . .
C20 C 0.2390(3) 0.56259(16) 0.7707(2) 0.0157(8) Uani 1 1 d . . . . .
H20 H 0.247120 0.601751 0.783123 0.019 Uiso 1 1 calc R U . . .
C21 C 0.2105(3) 0.52043(15) 0.8246(2) 0.0127(7) Uani 1 1 d . . . . .
C22 C 0.2042(3) 0.46997(15) 0.7867(2) 0.0130(7) Uani 1 1 d . . . . .
H22 H 0.183874 0.434847 0.808798 0.016 Uiso 1 1 calc R U . . .
C23 C 0.1380(4) 0.44061(15) 0.6426(2) 0.0159(8) Uani 1 1 d . . . . .
C24 C 0.1397(4) 0.37839(15) 0.6685(2) 0.0193(8) Uani 1 1 d . . . . .
H24A H 0.069265 0.357396 0.633515 0.029 Uiso 1 1 calc R U . . .
H24B H 0.122141 0.376201 0.722593 0.029 Uiso 1 1 calc R U . . .
H24C H 0.228954 0.361867 0.666070 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1743(4) 0.43996(16) 0.5598(2) 0.0179(8) Uani 1 1 d . . . . .
H25A H 0.111523 0.414875 0.525918 0.027 Uiso 1 1 calc R U . . .
H25B H 0.267588 0.426215 0.562560 0.027 Uiso 1 1 calc R U . . .
H25C H 0.166938 0.478380 0.538095 0.027 Uiso 1 1 calc R U . . .
C26 C -0.0066(4) 0.46450(16) 0.6386(2) 0.0191(8) Uani 1 1 d . . . . .
H26A H -0.009889 0.503348 0.618466 0.029 Uiso 1 1 calc R U . . .
H26B H -0.030412 0.464393 0.691375 0.029 Uiso 1 1 calc R U . . .
H26C H -0.071341 0.440958 0.603499 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2930(4) 0.57686(16) 0.6333(2) 0.0163(8) Uani 1 1 d . . . . .
C28 C 0.4022(4) 0.54801(16) 0.5947(2) 0.0186(8) Uani 1 1 d . . . . .
H28A H 0.370115 0.510507 0.575546 0.028 Uiso 1 1 calc R U . . .
H28B H 0.485830 0.544000 0.633381 0.028 Uiso 1 1 calc R U . . .
H28C H 0.420479 0.571060 0.550480 0.028 Uiso 1 1 calc R U . . .
C29 C 0.1674(4) 0.59106(17) 0.5706(2) 0.0215(9) Uani 1 1 d . . . . .
H29A H 0.195415 0.614270 0.529136 0.032 Uiso 1 1 calc R U . . .
H29B H 0.101050 0.612009 0.595230 0.032 Uiso 1 1 calc R U . . .
H29C H 0.125986 0.555904 0.547728 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3504(4) 0.63428(16) 0.6660(2) 0.0218(9) Uani 1 1 d . . . . .
H30A H 0.375976 0.656899 0.623187 0.033 Uiso 1 1 calc R U . . .
H30B H 0.430627 0.627951 0.706444 0.033 Uiso 1 1 calc R U . . .
H30C H 0.281016 0.654510 0.688972 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1897(4) 0.53082(16) 0.9079(2) 0.0174(8) Uani 1 1 d . . . . .
C32 C 0.0519(4) 0.56052(18) 0.9048(2) 0.0283(10) Uani 1 1 d . . . . .
H32A H 0.051428 0.596007 0.875377 0.042 Uiso 1 1 calc R U . . .
H32B H 0.037371 0.568663 0.958431 0.042 Uiso 1 1 calc R U . . .
H32C H -0.020928 0.535817 0.878666 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3038(4) 0.56938(18) 0.9506(2) 0.0249(9) Uani 1 1 d . . . . .
H33A H 0.392408 0.552905 0.946619 0.037 Uiso 1 1 calc R U . . .
H33B H 0.295138 0.572776 1.006127 0.037 Uiso 1 1 calc R U . . .
H33C H 0.296196 0.606953 0.926181 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1915(4) 0.47561(17) 0.9533(2) 0.0254(9) Uani 1 1 d . . . . .
H34A H 0.117534 0.451172 0.927913 0.038 Uiso 1 1 calc R U . . .
H34B H 0.179417 0.483602 1.007431 0.038 Uiso 1 1 calc R U . . .
H34C H 0.278785 0.456474 0.953965 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ga1 2.5197(6) . ?
I2 Ga1 2.7039(6) . ?
I2 Ga2 2.7610(5) . ?
I3 Ga2 2.7103(6) . ?
I3 Ga1 2.7736(5) . ?
I4 Ga2 2.5186(6) . ?
Ga1 C1 2.034(3) . ?
Ga1 C5 2.525(4) . ?
Ga2 C18 2.030(3) . ?
Ga2 C22 2.516(3) . ?
C1 C5 1.498(5) . ?
C1 C2 1.526(5) . ?
C1 C6 1.558(5) . ?
C2 C3 1.364(5) . ?
C2 C10 1.528(5) . ?
C3 C4 1.446(5) . ?
C4 C5 1.344(5) . ?
C4 C14 1.511(5) . ?
C6 C9 1.528(5) . ?
C6 C8 1.539(5) . ?
C6 C7 1.540(5) . ?
C10 C11 1.537(5) . ?
C10 C13 1.546(5) . ?
C10 C12 1.548(5) . ?
C14 C15 1.524(5) . ?
C14 C17 1.533(5) . ?
C14 C16 1.534(5) . ?
C18 C22 1.506(5) . ?
C18 C19 1.521(5) . ?
C18 C23 1.568(5) . ?
C19 C20 1.358(5) . ?
C19 C27 1.532(5) . ?
C20 C21 1.425(5) . ?
C21 C22 1.357(5) . ?
C21 C31 1.508(5) . ?
C23 C25 1.533(5) . ?
C23 C24 1.536(5) . ?
C23 C26 1.540(5) . ?
C27 C28 1.532(5) . ?
C27 C30 1.541(5) . ?
C27 C29 1.546(5) . ?
C31 C34 1.520(5) . ?
C31 C32 1.537(5) . ?
C31 C33 1.543(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
Ga1 I2 Ga2 90.081(17) . . ?
Ga2 I3 Ga1 89.684(16) . . ?
C1 Ga1 I1 122.50(10) . . ?
C1 Ga1 C5 36.39(12) . . ?
I1 Ga1 C5 107.25(8) . . ?
C1 Ga1 I2 118.24(10) . . ?
I1 Ga1 I2 104.99(2) . . ?
C5 Ga1 I2 147.45(8) . . ?
C1 Ga1 I3 114.15(10) . . ?
I1 Ga1 I3 101.07(2) . . ?
C5 Ga1 I3 88.18(8) . . ?
I2 Ga1 I3 90.042(17) . . ?
C18 Ga2 C22 36.76(12) . . ?
C18 Ga2 I4 121.59(10) . . ?
C22 Ga2 I4 108.22(8) . . ?
C18 Ga2 I3 119.34(10) . . ?
C22 Ga2 I3 146.97(8) . . ?
I4 Ga2 I3 104.68(2) . . ?
C18 Ga2 I2 113.69(10) . . ?
C22 Ga2 I2 85.94(8) . . ?
I4 Ga2 I2 101.78(2) . . ?
I3 Ga2 I2 90.176(16) . . ?
C5 C1 C2 102.4(3) . . ?
C5 C1 C6 113.5(3) . . ?
C2 C1 C6 124.4(3) . . ?
C5 C1 Ga1 90.0(2) . . ?
C2 C1 Ga1 101.6(2) . . ?
C6 C1 Ga1 118.6(2) . . ?
C3 C2 C1 106.9(3) . . ?
C3 C2 C10 122.7(3) . . ?
C1 C2 C10 130.2(3) . . ?
C2 C3 C4 111.8(3) . . ?
C5 C4 C3 107.5(3) . . ?
C5 C4 C14 127.9(3) . . ?
C3 C4 C14 124.6(3) . . ?
C4 C5 C1 111.4(3) . . ?
C4 C5 Ga1 110.6(2) . . ?
C1 C5 Ga1 53.65(17) . . ?
C9 C6 C8 105.6(3) . . ?
C9 C6 C7 109.1(3) . . ?
C8 C6 C7 108.2(3) . . ?
C9 C6 C1 116.6(3) . . ?
C8 C6 C1 110.9(3) . . ?
C7 C6 C1 106.2(3) . . ?
C2 C10 C11 112.6(3) . . ?
C2 C10 C13 109.8(3) . . ?
C11 C10 C13 106.5(3) . . ?
C2 C10 C12 111.2(3) . . ?
C11 C10 C12 110.3(3) . . ?
C13 C10 C12 106.2(3) . . ?
C4 C14 C15 111.4(3) . . ?
C4 C14 C17 108.4(3) . . ?
C15 C14 C17 109.4(3) . . ?
C4 C14 C16 110.3(3) . . ?
C15 C14 C16 108.8(3) . . ?
C17 C14 C16 108.6(3) . . ?
C22 C18 C19 102.3(3) . . ?
C22 C18 C23 112.6(3) . . ?
C19 C18 C23 125.3(3) . . ?
C22 C18 Ga2 89.5(2) . . ?
C19 C18 Ga2 101.8(2) . . ?
C23 C18 Ga2 118.8(2) . . ?
C20 C19 C18 106.7(3) . . ?
C20 C19 C27 123.2(3) . . ?
C18 C19 C27 129.9(3) . . ?
C19 C20 C21 113.0(3) . . ?
C22 C21 C20 107.2(3) . . ?
C22 C21 C31 127.0(3) . . ?
C20 C21 C31 125.8(3) . . ?
C21 C22 C18 110.7(3) . . ?
C21 C22 Ga2 109.8(2) . . ?
C18 C22 Ga2 53.78(17) . . ?
C25 C23 C24 105.6(3) . . ?
C25 C23 C26 109.4(3) . . ?
C24 C23 C26 109.1(3) . . ?
C25 C23 C18 115.3(3) . . ?
C24 C23 C18 110.8(3) . . ?
C26 C23 C18 106.5(3) . . ?
C19 C27 C28 112.0(3) . . ?
C19 C27 C30 110.0(3) . . ?
C28 C27 C30 107.6(3) . . ?
C19 C27 C29 111.1(3) . . ?
C28 C27 C29 110.1(3) . . ?
C30 C27 C29 105.7(3) . . ?
C21 C31 C34 111.1(3) . . ?
C21 C31 C32 108.1(3) . . ?
C34 C31 C32 109.9(3) . . ?
C21 C31 C33 109.9(3) . . ?
C34 C31 C33 108.5(3) . . ?
C32 C31 C33 109.3(3) . . ?

_refine_diff_density_max         1.686
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.141



####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 2049791'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H29 Sn, 0.5(Br0.62 Cl5.38 Sn2)'
_chemical_formula_sum            'C17 H29 Br0.31 Cl2.69 Sn2'
_chemical_formula_weight         590.89

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.222(3)
_cell_length_b                   8.752(2)
_cell_length_c                   19.398(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.84(2)
_cell_angle_gamma                90
_cell_volume                     4423.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9543
_cell_measurement_theta_min      2.455
_cell_measurement_theta_max      28.294

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             2301
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    3.138
_shelx_estimated_absorpt_T_min   0.410
_shelx_estimated_absorpt_T_max   0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1895
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33569
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5495
_reflns_number_gt                5100
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²+3.9485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5495
_refine_ls_number_parameters     220
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0140
_refine_ls_wR_factor_ref         0.0329
_refine_ls_wR_factor_gt          0.0320
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.007
_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
Sn1 Sn 0.80618(2) 0.38466(2) 0.58849(2) 0.01668(3) Uani 1 1 d D . . . .
Cl1 Cl 0.73397(7) 0.4531(2) 0.47841(8) 0.0220(2) Uani 0.8986(14) 1 d D . P A 1
Cl2 Cl 0.8081(3) 0.6685(6) 0.6197(3) 0.0224(3) Uani 0.8366(14) 1 d D . P A 1
Cl3 Cl 0.87027(4) 0.41250(15) 0.52122(6) 0.02517(17) Uani 0.9555(14) 1 d D . P
A 1
Br1 Br 0.7370(3) 0.4541(9) 0.4670(3) 0.0220(2) Uani 0.1014(14) 1 d D . P A 2
Br2 Br 0.8071(6) 0.6770(13) 0.6249(7) 0.0224(3) Uani 0.1634(14) 1 d D . P A 2
Br3 Br 0.8803(4) 0.4074(16) 0.5296(7) 0.02517(17) Uani 0.0445(14) 1 d D . P A 2
Sn2 Sn 0.67343(2) 0.72976(2) 0.53390(2) 0.01543(3) Uani 1 1 d . . . . .
C1 C 0.63107(5) 0.57623(15) 0.61358(7) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.60725(5) 0.72687(15) 0.60631(7) 0.0132(3) Uani 1 1 d . . . . .
C3 C 0.58095(5) 0.74579(15) 0.53147(7) 0.0145(3) Uani 1 1 d . . . . .
H3 H 0.562096 0.834342 0.511130 0.017 Uiso 1 1 calc R U . . .
C4 C 0.58684(5) 0.61429(15) 0.49166(7) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.61763(5) 0.51134(15) 0.54296(7) 0.0140(3) Uani 1 1 d . . . . .
H5 H 0.627877 0.412847 0.531812 0.017 Uiso 1 1 calc R U . . .
C6 C 0.65943(5) 0.47768(15) 0.67869(7) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.68988(6) 0.35012(18) 0.65488(9) 0.0249(3) Uani 1 1 d . . . . .
H7A H 0.666072 0.281933 0.621060 0.037 Uiso 1 1 calc R U . . .
H7B H 0.709242 0.291707 0.697131 0.037 Uiso 1 1 calc R U . . .
H7C H 0.713731 0.395491 0.631301 0.037 Uiso 1 1 calc R U . . .
C8 C 0.61884(6) 0.39883(17) 0.70756(8) 0.0218(3) Uani 1 1 d . . . . .
H8A H 0.596182 0.336862 0.669293 0.033 Uiso 1 1 calc R U . . .
H8B H 0.598547 0.476439 0.723455 0.033 Uiso 1 1 calc R U . . .
H8C H 0.635959 0.332999 0.748303 0.033 Uiso 1 1 calc R U . . .
C9 C 0.69872(6) 0.56335(19) 0.73950(9) 0.0251(3) Uani 1 1 d . . . . .
H9A H 0.725015 0.609188 0.720570 0.038 Uiso 1 1 calc R U . . .
H9B H 0.714932 0.491563 0.778166 0.038 Uiso 1 1 calc R U . . .
H9C H 0.681239 0.643876 0.758487 0.038 Uiso 1 1 calc R U . . .
C10 C 0.60592(6) 0.85439(16) 0.66087(8) 0.0170(3) Uani 1 1 d . . . . .
C11 C 0.65843(6) 0.93447(17) 0.68865(8) 0.0222(3) Uani 1 1 d . . . . .
H11A H 0.667215 0.982925 0.648234 0.033 Uiso 1 1 calc R U . . .
H11B H 0.684755 0.858941 0.711240 0.033 Uiso 1 1 calc R U . . .
H11C H 0.656697 1.012418 0.724142 0.033 Uiso 1 1 calc R U . . .
C12 C 0.56656(6) 0.97771(17) 0.62449(8) 0.0233(3) Uani 1 1 d . . . . .
H12A H 0.577169 1.025807 0.585461 0.035 Uiso 1 1 calc R U . . .
H12B H 0.564723 1.055299 0.660087 0.035 Uiso 1 1 calc R U . . .
H12C H 0.532745 0.930492 0.604771 0.035 Uiso 1 1 calc R U . . .
C13 C 0.58825(6) 0.79366(18) 0.72434(8) 0.0216(3) Uani 1 1 d . . . . .
H13A H 0.554410 0.745874 0.705877 0.032 Uiso 1 1 calc R U . . .
H13B H 0.586127 0.878542 0.756301 0.032 Uiso 1 1 calc R U . . .
H13C H 0.612955 0.717920 0.751210 0.032 Uiso 1 1 calc R U . . .
C14 C 0.55969(5) 0.58042(17) 0.41302(8) 0.0170(3) Uani 1 1 d . . . . .
C15 C 0.54461(7) 0.7280(2) 0.36998(9) 0.0307(4) Uani 1 1 d . . . . .
H15A H 0.527156 0.703187 0.319564 0.046 Uiso 1 1 calc R U . . .
H15B H 0.575507 0.788084 0.372708 0.046 Uiso 1 1 calc R U . . .
H15C H 0.521512 0.787507 0.390080 0.046 Uiso 1 1 calc R U . . .
C16 C 0.51134(7) 0.4871(3) 0.41044(9) 0.0360(4) Uani 1 1 d . . . . .
H16A H 0.492958 0.462855 0.360268 0.054 Uiso 1 1 calc R U . . .
H16B H 0.488979 0.546820 0.431743 0.054 Uiso 1 1 calc R U . . .
H16C H 0.521269 0.392096 0.437664 0.054 Uiso 1 1 calc R U . . .
C17 C 0.59351(6) 0.48451(19) 0.37919(8) 0.0241(3) Uani 1 1 d . . . . .
H17A H 0.574433 0.459453 0.329390 0.036 Uiso 1 1 calc R U . . .
H17B H 0.603402 0.389994 0.406819 0.036 Uiso 1 1 calc R U . . .
H17C H 0.624391 0.542554 0.379664 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl3 2.4747(12) . ?
Sn1 Cl1 2.5200(19) . ?
Sn1 Cl2 2.554(5) . ?
Sn1 Br3 2.599(11) . ?
Sn1 Br1 2.627(7) . ?
Sn1 Br2 2.653(10) . ?
Sn2 C4 2.4759(14) . ?
Sn2 C5 2.4793(14) . ?
Sn2 C3 2.5080(14) . ?
Sn2 C1 2.5606(14) . ?
Sn2 C2 2.5856(14) . ?
C1 C5 1.4293(19) . ?
C1 C2 1.4580(19) . ?
C1 C6 1.5395(19) . ?
C2 C3 1.4300(19) . ?
C2 C10 1.5457(19) . ?
C3 C4 1.4207(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.4218(19) . ?
C4 C14 1.5191(19) . ?
C5 H5 0.9500 . ?
C6 C9 1.538(2) . ?
C6 C7 1.539(2) . ?
C6 C8 1.539(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.540(2) . ?
C10 C12 1.540(2) . ?
C10 C11 1.542(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.527(2) . ?
C14 C15 1.528(2) . ?
C14 C16 1.538(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Sn1 Cl1 91.48(4) . . ?
Cl3 Sn1 Cl2 93.44(16) . . ?
Cl1 Sn1 Cl2 85.83(15) . . ?
Br3 Sn1 Br1 91.9(3) . . ?
Br3 Sn1 Br2 95.4(5) . . ?
Br1 Sn1 Br2 88.0(4) . . ?
C4 Sn2 C5 33.35(4) . . ?
C4 Sn2 C3 33.12(4) . . ?
C5 Sn2 C3 54.00(4) . . ?
C4 Sn2 C1 55.50(5) . . ?
C5 Sn2 C1 32.90(4) . . ?
C3 Sn2 C1 54.24(5) . . ?
C4 Sn2 C2 55.21(4) . . ?
C5 Sn2 C2 54.29(4) . . ?
C3 Sn2 C2 32.56(4) . . ?
C1 Sn2 C2 32.91(4) . . ?
C5 C1 C2 106.46(12) . . ?
C5 C1 C6 119.47(12) . . ?
C2 C1 C6 133.57(12) . . ?
C5 C1 Sn2 70.42(8) . . ?
C2 C1 Sn2 74.49(8) . . ?
C6 C1 Sn2 125.64(9) . . ?
C3 C2 C1 106.30(12) . . ?
C3 C2 C10 120.49(12) . . ?
C1 C2 C10 133.20(12) . . ?
C3 C2 Sn2 70.73(8) . . ?
C1 C2 Sn2 72.60(7) . . ?
C10 C2 Sn2 121.54(9) . . ?
C4 C3 C2 110.85(12) . . ?
C4 C3 Sn2 72.20(8) . . ?
C2 C3 Sn2 76.70(8) . . ?
C4 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
Sn2 C3 H3 118.2 . . ?
C3 C4 C5 105.63(12) . . ?
C3 C4 C14 127.25(12) . . ?
C5 C4 C14 126.57(12) . . ?
C3 C4 Sn2 74.68(8) . . ?
C5 C4 Sn2 73.46(8) . . ?
C14 C4 Sn2 123.47(9) . . ?
C4 C5 C1 110.75(12) . . ?
C4 C5 Sn2 73.19(8) . . ?
C1 C5 Sn2 76.68(8) . . ?
C4 C5 H5 124.6 . . ?
C1 C5 H5 124.6 . . ?
Sn2 C5 H5 117.2 . . ?
C9 C6 C7 105.57(13) . . ?
C9 C6 C8 110.64(12) . . ?
C7 C6 C8 106.84(12) . . ?
C9 C6 C1 115.34(12) . . ?
C7 C6 C1 110.24(12) . . ?
C8 C6 C1 107.90(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C12 105.73(12) . . ?
C13 C10 C11 110.49(12) . . ?
C12 C10 C11 107.03(12) . . ?
C13 C10 C2 111.89(12) . . ?
C12 C10 C2 110.08(12) . . ?
C11 C10 C2 111.36(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C17 111.12(12) . . ?
C4 C14 C15 111.04(12) . . ?
C17 C14 C15 109.26(13) . . ?
C4 C14 C16 107.41(12) . . ?
C17 C14 C16 108.11(13) . . ?
C15 C14 C16 109.84(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2049787'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H37 Cl2 Ga O'
_chemical_formula_sum            'C21 H37 Cl2 Ga O'
_chemical_formula_weight         446.12

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.744(2)
_cell_length_b                   24.553(4)
_cell_length_c                   11.926(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4610.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9029
_cell_measurement_theta_min      2.2975
_cell_measurement_theta_max      27.3645

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.432
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96451
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.708
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10598
_reflns_number_gt                9250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+1.1013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.441(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10598
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Ga1 Ga 0.70292(2) 0.58068(2) 0.49092(3) 0.01837(8) Uani 1 1 d . . . . .
Cl1 Cl 0.81103(6) 0.57339(3) 0.37677(7) 0.02841(19) Uani 1 1 d . . . . .
Cl2 Cl 0.58730(6) 0.56990(3) 0.39148(8) 0.0320(2) Uani 1 1 d . . . . .
C1 C 0.7097(2) 0.63791(12) 0.6124(3) 0.0192(6) Uani 1 1 d . . . . .
C2 C 0.7594(2) 0.68400(12) 0.5572(3) 0.0204(7) Uani 1 1 d . . . . .
C3 C 0.8419(2) 0.67755(13) 0.5856(3) 0.0232(7) Uani 1 1 d . . . . .
H3 H 0.886337 0.700480 0.559483 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8551(2) 0.63197(13) 0.6600(3) 0.0189(7) Uani 1 1 d . . . . .
C5 C 0.77843(19) 0.60938(12) 0.6781(3) 0.0179(7) Uani 1 1 d . . . . .
H5 H 0.768767 0.579212 0.726369 0.021 Uiso 1 1 calc R U . . .
C6 C 0.9416(2) 0.61376(14) 0.7023(3) 0.0235(7) Uani 1 1 d . . . . .
C7 C 0.9336(2) 0.56967(16) 0.7908(3) 0.0344(9) Uani 1 1 d . . . . .
H7A H 0.899416 0.583281 0.853526 0.052 Uiso 1 1 calc R U . . .
H7B H 0.990249 0.559655 0.818008 0.052 Uiso 1 1 calc R U . . .
H7C H 0.906006 0.537611 0.758183 0.052 Uiso 1 1 calc R U . . .
C8 C 0.9928(2) 0.59080(18) 0.6037(3) 0.0411(10) Uani 1 1 d . . . . .
H8A H 1.049259 0.579829 0.629869 0.062 Uiso 1 1 calc R U . . .
H8B H 0.998581 0.618784 0.545615 0.062 Uiso 1 1 calc R U . . .
H8C H 0.963223 0.559093 0.572562 0.062 Uiso 1 1 calc R U . . .
C9 C 0.9900(3) 0.66217(17) 0.7520(4) 0.0441(11) Uani 1 1 d . . . . .
H9A H 1.046940 0.650451 0.774573 0.066 Uiso 1 1 calc R U . . .
H9B H 0.959290 0.676024 0.817533 0.066 Uiso 1 1 calc R U . . .
H9C H 0.994587 0.691049 0.695556 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6258(2) 0.64537(14) 0.6810(3) 0.0236(7) Uani 1 1 d . . . . .
C11 C 0.5947(2) 0.59009(15) 0.7246(3) 0.0328(9) Uani 1 1 d . . . . .
H11A H 0.546763 0.595663 0.775733 0.049 Uiso 1 1 calc R U . . .
H11B H 0.640992 0.571815 0.764704 0.049 Uiso 1 1 calc R U . . .
H11C H 0.576550 0.567470 0.661316 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5491(2) 0.66899(15) 0.6167(3) 0.0338(9) Uani 1 1 d . . . . .
H12A H 0.499828 0.670704 0.666699 0.051 Uiso 1 1 calc R U . . .
H12B H 0.535972 0.645555 0.552466 0.051 Uiso 1 1 calc R U . . .
H12C H 0.562929 0.705693 0.590029 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6453(2) 0.68213(15) 0.7821(3) 0.0306(8) Uani 1 1 d . . . . .
H13A H 0.687080 0.664210 0.830637 0.046 Uiso 1 1 calc R U . . .
H13B H 0.592986 0.688687 0.824540 0.046 Uiso 1 1 calc R U . . .
H13C H 0.668317 0.716933 0.755728 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7296(2) 0.72844(13) 0.4753(3) 0.0281(8) Uani 1 1 d . . . . .
C15 C 0.6671(2) 0.70655(14) 0.3871(3) 0.0328(8) Uani 1 1 d . . . . .
H15A H 0.618016 0.690287 0.424881 0.049 Uiso 1 1 calc R U . . .
H15B H 0.695461 0.678870 0.341207 0.049 Uiso 1 1 calc R U . . .
H15C H 0.648092 0.736529 0.339050 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6893(3) 0.77636(14) 0.5389(3) 0.0386(9) Uani 1 1 d . . . . .
H16A H 0.731650 0.792825 0.588675 0.058 Uiso 1 1 calc R U . . .
H16B H 0.641249 0.763131 0.583531 0.058 Uiso 1 1 calc R U . . .
H16C H 0.669232 0.803657 0.485140 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8059(3) 0.75184(15) 0.4105(3) 0.0405(10) Uani 1 1 d . . . . .
H17A H 0.834126 0.722542 0.368913 0.061 Uiso 1 1 calc R U . . .
H17B H 0.846174 0.768138 0.463473 0.061 Uiso 1 1 calc R U . . .
H17C H 0.786097 0.779736 0.357896 0.061 Uiso 1 1 calc R U . . .
O1 O 0.28539(14) 0.48647(8) 0.04412(18) 0.0217(5) Uani 1 1 d . . . . .
C18 C 0.7818(2) 0.47615(13) 0.5846(3) 0.0301(8) Uani 1 1 d . . . . .
H18A H 0.796124 0.482212 0.664409 0.036 Uiso 1 1 calc R U . . .
H18B H 0.829777 0.488606 0.537436 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7618(2) 0.41692(14) 0.5627(3) 0.0313(8) Uani 1 1 d . . . . .
H19A H 0.772026 0.407344 0.483173 0.038 Uiso 1 1 calc R U . . .
H19B H 0.796359 0.392813 0.611064 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6687(2) 0.41267(13) 0.5915(3) 0.0289(8) Uani 1 1 d . . . . .
H20A H 0.642308 0.380855 0.554191 0.035 Uiso 1 1 calc R U . . .
H20B H 0.660320 0.409490 0.673506 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6320(2) 0.46524(13) 0.5476(3) 0.0323(9) Uani 1 1 d . . . . .
H21A H 0.612365 0.460940 0.469297 0.039 Uiso 1 1 calc R U . . .
H21B H 0.583656 0.477340 0.594469 0.039 Uiso 1 1 calc R U . . .
Ga2 Ga 0.29663(2) 0.56340(2) -0.01435(3) 0.01681(8) Uani 1 1 d . . . . .
Cl3 Cl 0.40810(5) 0.54551(3) -0.11770(7) 0.02681(18) Uani 1 1 d . . . . .
Cl4 Cl 0.18577(5) 0.56601(3) -0.12462(7) 0.02506(18) Uani 1 1 d . . . . .
C22 C 0.2993(2) 0.61863(11) 0.1112(2) 0.0177(6) Uani 1 1 d . . . . .
C23 C 0.22677(19) 0.59423(13) 0.1756(3) 0.0191(7) Uani 1 1 d . . . . .
H23 H 0.231336 0.562639 0.221187 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1544(2) 0.62258(13) 0.1607(3) 0.0199(7) Uani 1 1 d . . . . .
C25 C 0.1751(2) 0.66827(13) 0.0887(3) 0.0229(7) Uani 1 1 d . . . . .
H25 H 0.134878 0.694638 0.064572 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2583(2) 0.66908(12) 0.0596(3) 0.0200(7) Uani 1 1 d . . . . .
C27 C 0.2953(2) 0.71219(12) -0.0195(3) 0.0260(7) Uani 1 1 d . . . . .
C28 C 0.3544(2) 0.68784(14) -0.1090(3) 0.0306(8) Uani 1 1 d . . . . .
H28A H 0.401382 0.668708 -0.072245 0.046 Uiso 1 1 calc R U . . .
H28B H 0.377044 0.717132 -0.156123 0.046 Uiso 1 1 calc R U . . .
H28C H 0.322409 0.662169 -0.155648 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3423(2) 0.75703(14) 0.0472(3) 0.0350(9) Uani 1 1 d . . . . .
H29A H 0.390462 0.740884 0.087290 0.052 Uiso 1 1 calc R U . . .
H29B H 0.303206 0.773620 0.101276 0.052 Uiso 1 1 calc R U . . .
H29C H 0.363046 0.784991 -0.004639 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2234(3) 0.74058(15) -0.0834(3) 0.0380(10) Uani 1 1 d . . . . .
H30A H 0.186226 0.759402 -0.030128 0.057 Uiso 1 1 calc R U . . .
H30B H 0.190496 0.713426 -0.125077 0.057 Uiso 1 1 calc R U . . .
H30C H 0.247611 0.767085 -0.135908 0.057 Uiso 1 1 calc R U . . .
C31 C 0.0663(2) 0.60926(14) 0.2030(3) 0.0249(7) Uani 1 1 d . . . . .
C32 C 0.0148(2) 0.58505(18) 0.1063(3) 0.0417(10) Uani 1 1 d . . . . .
H32A H -0.043217 0.577650 0.131685 0.062 Uiso 1 1 calc R U . . .
H32B H 0.041393 0.551026 0.081426 0.062 Uiso 1 1 calc R U . . .
H32C H 0.013386 0.610960 0.043822 0.062 Uiso 1 1 calc R U . . .
C33 C 0.0694(2) 0.56751(18) 0.2979(3) 0.0401(10) Uani 1 1 d . . . . .
H33A H 0.011383 0.558685 0.321590 0.060 Uiso 1 1 calc R U . . .
H33B H 0.100946 0.582688 0.361400 0.060 Uiso 1 1 calc R U . . .
H33C H 0.097702 0.534372 0.271435 0.060 Uiso 1 1 calc R U . . .
C34 C 0.0210(3) 0.66054(17) 0.2458(4) 0.0461(12) Uani 1 1 d . . . . .
H34A H 0.053601 0.676374 0.307824 0.069 Uiso 1 1 calc R U . . .
H34B H -0.035957 0.650861 0.272196 0.069 Uiso 1 1 calc R U . . .
H34C H 0.016530 0.687137 0.184859 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3844(2) 0.61863(14) 0.1800(3) 0.0238(7) Uani 1 1 d . . . . .
C36 C 0.3718(2) 0.65460(16) 0.2837(3) 0.0313(8) Uani 1 1 d . . . . .
H36A H 0.424173 0.655091 0.328057 0.047 Uiso 1 1 calc R U . . .
H36B H 0.325314 0.639944 0.329328 0.047 Uiso 1 1 calc R U . . .
H36C H 0.357755 0.691750 0.260069 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4640(2) 0.63834(15) 0.1179(3) 0.0294(8) Uani 1 1 d . . . . .
H37A H 0.513400 0.635496 0.167608 0.044 Uiso 1 1 calc R U . . .
H37B H 0.456355 0.676376 0.095137 0.044 Uiso 1 1 calc R U . . .
H37C H 0.473224 0.615739 0.051251 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4050(2) 0.56016(15) 0.2167(3) 0.0318(8) Uani 1 1 d . . . . .
H38A H 0.453906 0.560544 0.267523 0.048 Uiso 1 1 calc R U . . .
H38B H 0.418502 0.538101 0.150530 0.048 Uiso 1 1 calc R U . . .
H38C H 0.355812 0.544522 0.255328 0.048 Uiso 1 1 calc R U . . .
O2 O 0.70297(15) 0.50451(8) 0.55420(17) 0.0231(5) Uani 1 1 d . . . . .
C39 C 0.3517(2) 0.44436(13) 0.0410(3) 0.0296(8) Uani 1 1 d . . . . .
H39A H 0.402156 0.455943 0.084333 0.036 Uiso 1 1 calc R U . . .
H39B H 0.369108 0.436677 -0.037158 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3114(2) 0.39524(13) 0.0931(3) 0.0277(8) Uani 1 1 d . . . . .
H40A H 0.318692 0.395363 0.175561 0.033 Uiso 1 1 calc R U . . .
H40B H 0.335783 0.361239 0.062236 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2189(2) 0.40107(14) 0.0614(3) 0.0334(9) Uani 1 1 d . . . . .
H41A H 0.208736 0.388587 -0.016432 0.040 Uiso 1 1 calc R U . . .
H41B H 0.181962 0.380150 0.112947 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2035(2) 0.46139(12) 0.0725(3) 0.0224(6) Uani 1 1 d . . . . .
H42A H 0.158529 0.473547 0.020089 0.027 Uiso 1 1 calc R U . . .
H42B H 0.186351 0.470822 0.149955 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O2 2.017(2) . ?
Ga1 C1 2.021(3) . ?
Ga1 Cl1 2.1869(9) . ?
Ga1 Cl2 2.1886(9) . ?
C1 C5 1.508(4) . ?
C1 C2 1.524(4) . ?
C1 C10 1.565(4) . ?
C2 C3 1.352(5) . ?
C2 C14 1.538(4) . ?
C3 C4 1.443(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.346(4) . ?
C4 C6 1.520(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.517(5) . ?
C6 C9 1.531(5) . ?
C6 C8 1.533(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(5) . ?
C10 C13 1.538(5) . ?
C10 C12 1.543(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.537(5) . ?
C14 C16 1.538(5) . ?
C14 C17 1.539(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1 C42 1.469(4) . ?
O1 C39 1.469(4) . ?
O1 Ga2 2.021(2) . ?
C18 O2 1.468(4) . ?
C18 C19 1.511(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.509(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.507(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O2 1.478(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Ga2 C22 2.021(3) . ?
Ga2 Cl4 2.1863(9) . ?
Ga2 Cl3 2.1891(9) . ?
C22 C23 1.501(4) . ?
C22 C26 1.527(4) . ?
C22 C35 1.571(4) . ?
C23 C24 1.347(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.450(5) . ?
C24 C31 1.511(4) . ?
C25 C26 1.355(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.533(4) . ?
C27 C30 1.531(5) . ?
C27 C28 1.537(5) . ?
C27 C29 1.547(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.527(5) . ?
C31 C32 1.530(5) . ?
C31 C34 1.535(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.533(5) . ?
C35 C37 1.534(5) . ?
C35 C38 1.535(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.497(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.512(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.507(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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
O2 Ga1 C1 112.12(10) . . ?
O2 Ga1 Cl1 99.01(7) . . ?
C1 Ga1 Cl1 117.50(10) . . ?
O2 Ga1 Cl2 95.22(7) . . ?
C1 Ga1 Cl2 121.11(10) . . ?
Cl1 Ga1 Cl2 107.46(4) . . ?
C5 C1 C2 101.6(3) . . ?
C5 C1 C10 112.8(3) . . ?
C2 C1 C10 124.9(3) . . ?
C5 C1 Ga1 95.04(18) . . ?
C2 C1 Ga1 103.6(2) . . ?
C10 C1 Ga1 114.3(2) . . ?
C3 C2 C1 107.3(3) . . ?
C3 C2 C14 122.3(3) . . ?
C1 C2 C14 130.1(3) . . ?
C2 C3 C4 112.5(3) . . ?
C2 C3 H3 123.7 . . ?
C4 C3 H3 123.7 . . ?
C5 C4 C3 106.8(3) . . ?
C5 C4 C6 129.0(3) . . ?
C3 C4 C6 124.1(3) . . ?
C4 C5 C1 111.6(3) . . ?
C4 C5 H5 124.2 . . ?
C1 C5 H5 124.2 . . ?
C7 C6 C4 111.5(3) . . ?
C7 C6 C9 109.0(3) . . ?
C4 C6 C9 110.2(3) . . ?
C7 C6 C8 108.4(3) . . ?
C4 C6 C8 108.9(3) . . ?
C9 C6 C8 108.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C13 108.5(3) . . ?
C11 C10 C12 104.6(3) . . ?
C13 C10 C12 109.0(3) . . ?
C11 C10 C1 110.1(3) . . ?
C13 C10 C1 108.1(3) . . ?
C12 C10 C1 116.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 109.9(3) . . ?
C15 C14 C2 112.4(3) . . ?
C16 C14 C2 110.8(3) . . ?
C15 C14 C17 106.7(3) . . ?
C16 C14 C17 106.5(3) . . ?
C2 C14 C17 110.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C42 O1 C39 109.5(2) . . ?
C42 O1 Ga2 123.24(18) . . ?
C39 O1 Ga2 125.92(18) . . ?
O2 C18 C19 103.7(3) . . ?
O2 C18 H18A 111.0 . . ?
C19 C18 H18A 111.0 . . ?
O2 C18 H18B 111.0 . . ?
C19 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C20 C19 C18 103.3(3) . . ?
C20 C19 H19A 111.1 . . ?
C18 C19 H19A 111.1 . . ?
C20 C19 H19B 111.1 . . ?
C18 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C21 C20 C19 103.5(3) . . ?
C21 C20 H20A 111.1 . . ?
C19 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
C19 C20 H20B 111.1 . . ?
H20A C20 H20B 109.0 . . ?
O2 C21 C20 104.5(3) . . ?
O2 C21 H21A 110.8 . . ?
C20 C21 H21A 110.8 . . ?
O2 C21 H21B 110.8 . . ?
C20 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C22 Ga2 O1 111.91(10) . . ?
C22 Ga2 Cl4 116.30(9) . . ?
O1 Ga2 Cl4 99.49(7) . . ?
C22 Ga2 Cl3 122.35(10) . . ?
O1 Ga2 Cl3 94.41(7) . . ?
Cl4 Ga2 Cl3 107.89(4) . . ?
C23 C22 C26 102.0(3) . . ?
C23 C22 C35 112.5(2) . . ?
C26 C22 C35 124.9(3) . . ?
C23 C22 Ga2 95.45(19) . . ?
C26 C22 Ga2 103.7(2) . . ?
C35 C22 Ga2 113.9(2) . . ?
C24 C23 C22 111.7(3) . . ?
C24 C23 H23 124.1 . . ?
C22 C23 H23 124.1 . . ?
C23 C24 C25 106.7(3) . . ?
C23 C24 C31 128.3(3) . . ?
C25 C24 C31 124.8(3) . . ?
C26 C25 C24 112.4(3) . . ?
C26 C25 H25 123.8 . . ?
C24 C25 H25 123.8 . . ?
C25 C26 C22 107.1(3) . . ?
C25 C26 C27 122.3(3) . . ?
C22 C26 C27 130.4(3) . . ?
C30 C27 C26 109.9(3) . . ?
C30 C27 C28 106.2(3) . . ?
C26 C27 C28 112.9(3) . . ?
C30 C27 C29 106.6(3) . . ?
C26 C27 C29 110.9(3) . . ?
C28 C27 C29 110.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 C33 111.3(3) . . ?
C24 C31 C32 108.6(3) . . ?
C33 C31 C32 108.3(3) . . ?
C24 C31 C34 111.1(3) . . ?
C33 C31 C34 108.6(3) . . ?
C32 C31 C34 108.9(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 108.3(3) . . ?
C36 C35 C38 109.6(3) . . ?
C37 C35 C38 105.1(3) . . ?
C36 C35 C22 108.1(3) . . ?
C37 C35 C22 116.4(3) . . ?
C38 C35 C22 109.2(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C18 O2 C21 110.0(2) . . ?
C18 O2 Ga1 122.17(19) . . ?
C21 O2 Ga1 125.8(2) . . ?
O1 C39 C40 104.8(3) . . ?
O1 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
O1 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C39 C40 C41 103.2(3) . . ?
C39 C40 H40A 111.1 . . ?
C41 C40 H40A 111.1 . . ?
C39 C40 H40B 111.1 . . ?
C41 C40 H40B 111.1 . . ?
H40A C40 H40B 109.1 . . ?
C42 C41 C40 103.1(3) . . ?
C42 C41 H41A 111.2 . . ?
C40 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
C40 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
O1 C42 C41 104.5(3) . . ?
O1 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
O1 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_disorder_gecl
_database_code_depnum_ccdc_archive 'CCDC 2049790'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H29 Ge, Cl3 Ge'
_chemical_formula_sum            'C17 H29 Cl3 Ge2'
_chemical_formula_weight         484.93

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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+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                   17.206(2)
_cell_length_b                   9.715(2)
_cell_length_c                   25.399(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4245.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9653
_cell_measurement_theta_min      2.5375
_cell_measurement_theta_max      30.5425

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    3.205
_shelx_estimated_absorpt_T_min   0.476
_shelx_estimated_absorpt_T_max   0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3398
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86549
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         30.583
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6504
_reflns_number_gt                6064
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0141P)²+4.9615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6504
_refine_ls_number_parameters     224
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_restrained_S_all      1.230
_refine_ls_shift/su_max          0.002
_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
Ge1A Ge 0.51474(2) 0.41264(2) 0.61382(2) 0.01441(4) Uani 0.9839(4) 1 d D . P A
1
Ge1B Ge 0.5067(6) 0.0188(8) 0.6390(4) 0.01441(4) Uani 0.0161(4) 1 d D . P A 2
C1 C 0.56764(9) 0.19569(16) 0.59977(6) 0.0135(3) Uani 1 1 d D . . . .
C2 C 0.56894(9) 0.22775(16) 0.65567(6) 0.0135(3) Uani 1 1 d D . . . .
C3 C 0.48915(9) 0.24275(17) 0.67165(6) 0.0152(3) Uani 1 1 d D . . . .
H3 H 0.471651 0.257599 0.708766 0.018 Uiso 1 1 calc R U . A 1
C4 C 0.43859(9) 0.22343(15) 0.62824(6) 0.0124(3) Uani 1 1 d D . . . .
C5 C 0.48740(9) 0.19614(16) 0.58429(6) 0.0137(3) Uani 1 1 d D . . . .
H5 H 0.468277 0.174084 0.548084 0.016 Uiso 1 1 calc R U . A 1
C6 C 0.35077(9) 0.22467(17) 0.62914(6) 0.0151(3) Uani 1 1 d . . . . .
C7 C 0.32417(12) 0.0746(2) 0.63491(10) 0.0336(5) Uani 1 1 d . . . . .
H7A H 0.267260 0.071043 0.635765 0.050 Uiso 1 1 calc R U . . .
H7B H 0.345005 0.036215 0.667683 0.050 Uiso 1 1 calc R U . . .
H7C H 0.343260 0.020695 0.604967 0.050 Uiso 1 1 calc R U . . .
C8 C 0.31772(10) 0.2850(2) 0.57827(7) 0.0281(4) Uani 1 1 d . . . . .
H8A H 0.335438 0.230086 0.548227 0.042 Uiso 1 1 calc R U . . .
H8B H 0.335710 0.380160 0.574205 0.042 Uiso 1 1 calc R U . . .
H8C H 0.260808 0.283591 0.579773 0.042 Uiso 1 1 calc R U . . .
C9 C 0.32037(10) 0.3075(2) 0.67591(7) 0.0251(4) Uani 1 1 d . . . . .
H9A H 0.339136 0.402485 0.673430 0.038 Uiso 1 1 calc R U . . .
H9B H 0.339053 0.266048 0.708737 0.038 Uiso 1 1 calc R U . . .
H9C H 0.263418 0.306985 0.675578 0.038 Uiso 1 1 calc R U . . .
C10 C 0.63209(9) 0.17062(17) 0.55888(7) 0.0166(3) Uani 1 1 d . . . . .
C11 C 0.59676(11) 0.1054(2) 0.50903(7) 0.0228(3) Uani 1 1 d . . . . .
H11A H 0.559317 0.169353 0.493312 0.034 Uiso 1 1 calc R U . . .
H11B H 0.570287 0.019529 0.518425 0.034 Uiso 1 1 calc R U . . .
H11C H 0.638206 0.085835 0.483643 0.034 Uiso 1 1 calc R U . . .
C12 C 0.69374(10) 0.0683(2) 0.57840(8) 0.0252(4) Uani 1 1 d . . . . .
H12A H 0.731532 0.051096 0.550286 0.038 Uiso 1 1 calc R U . . .
H12B H 0.668541 -0.018433 0.588257 0.038 Uiso 1 1 calc R U . . .
H12C H 0.720484 0.106883 0.609096 0.038 Uiso 1 1 calc R U . . .
C13 C 0.67023(11) 0.3069(2) 0.54243(8) 0.0254(4) Uani 1 1 d . . . . .
H13A H 0.713413 0.288080 0.518320 0.038 Uiso 1 1 calc R U . . .
H13B H 0.689877 0.354470 0.573736 0.038 Uiso 1 1 calc R U . . .
H13C H 0.631734 0.365077 0.524724 0.038 Uiso 1 1 calc R U . . .
C14 C 0.63372(10) 0.23913(18) 0.69689(7) 0.0182(3) Uani 1 1 d . . . . .
C15 C 0.65498(12) 0.0921(2) 0.71444(9) 0.0306(4) Uani 1 1 d . . . . .
H15A H 0.672943 0.039106 0.683954 0.046 Uiso 1 1 calc R U . . .
H15B H 0.609117 0.047477 0.729674 0.046 Uiso 1 1 calc R U . . .
H15C H 0.696411 0.096216 0.740876 0.046 Uiso 1 1 calc R U . . .
C16 C 0.70577(10) 0.3182(2) 0.67824(8) 0.0247(4) Uani 1 1 d . . . . .
H16A H 0.729800 0.269042 0.648736 0.037 Uiso 1 1 calc R U . . .
H16B H 0.743093 0.325386 0.707255 0.037 Uiso 1 1 calc R U . . .
H16C H 0.690464 0.410635 0.666812 0.037 Uiso 1 1 calc R U . . .
C17 C 0.60404(11) 0.3160(2) 0.74585(7) 0.0248(4) Uani 1 1 d . . . . .
H17A H 0.585302 0.407370 0.735560 0.037 Uiso 1 1 calc R U . . .
H17B H 0.646468 0.325762 0.771319 0.037 Uiso 1 1 calc R U . . .
H17C H 0.561419 0.263809 0.761883 0.037 Uiso 1 1 calc R U . . .
Ge2A Ge 0.51738(2) 0.80587(2) 0.62224(2) 0.02108(5) Uani 0.9839(4) 1 d D U P A
1
Cl1A Cl 0.57959(3) 0.69823(5) 0.55308(2) 0.02715(12) Uani 0.9839(4) 1 d D U P A
1
Cl2A Cl 0.40514(3) 0.67468(5) 0.61798(2) 0.02099(9) Uani 0.9839(4) 1 d D U P A
1
Cl3A Cl 0.57893(3) 0.67374(5) 0.68548(2) 0.02477(10) Uani 0.9839(4) 1 d D U P A
1
Ge2B Ge 0.5248(7) 0.6028(11) 0.6197(5) 0.02108(5) Uani 0.0161(4) 1 d D U P A 2
Cl1B Cl 0.581(2) 0.739(4) 0.5553(12) 0.02715(12) Uani 0.0161(4) 1 d D U P A 2
Cl2B Cl 0.4080(12) 0.720(3) 0.6201(13) 0.02099(9) Uani 0.0161(4) 1 d D U P A 2
Cl3B Cl 0.5793(17) 0.725(3) 0.6889(10) 0.02477(10) Uani 0.0161(4) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1A C3 2.2529(16) . ?
Ge1A C5 2.2819(16) . ?
Ge1A C2 2.2860(16) . ?
Ge1A C4 2.2869(16) . ?
Ge1A C1 2.3233(16) . ?
Ge1B C5 2.238(8) . ?
Ge1B C1 2.246(8) . ?
Ge1B C4 2.324(8) . ?
Ge1B C2 2.334(8) . ?
Ge1B C3 2.348(8) . ?
C1 C5 1.435(2) . ?
C1 C2 1.454(2) . ?
C1 C10 1.539(2) . ?
C2 C3 1.439(2) . ?
C2 C14 1.533(2) . ?
C3 C4 1.417(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.422(2) . ?
C4 C6 1.511(2) . ?
C5 H5 1.0000 . ?
C6 C9 1.527(2) . ?
C6 C8 1.529(2) . ?
C6 C7 1.535(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.535(2) . ?
C10 C12 1.536(2) . ?
C10 C11 1.541(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.533(2) . ?
C14 C17 1.538(3) . ?
C14 C15 1.540(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Ge2A Cl1A 2.3076(6) . ?
Ge2A Cl3A 2.3128(5) . ?
Ge2A Cl2A 2.3163(6) . ?
Ge2B Cl2B 2.312(14) . ?
Ge2B Cl1B 2.314(15) . ?
Ge2B Cl3B 2.321(14) . ?

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
C3 Ge1A C5 59.92(6) . . ?
C3 Ge1A C2 36.96(6) . . ?
C5 Ge1A C2 60.84(6) . . ?
C3 Ge1A C4 36.37(5) . . ?
C5 Ge1A C4 36.26(5) . . ?
C2 Ge1A C4 61.81(6) . . ?
C3 Ge1A C1 60.80(6) . . ?
C5 Ge1A C1 36.31(5) . . ?
C2 Ge1A C1 36.76(6) . . ?
C4 Ge1A C1 61.31(6) . . ?
C5 Ge1B C1 37.34(14) . . ?
C5 Ge1B C4 36.25(14) . . ?
C1 Ge1B C4 61.9(2) . . ?
C5 Ge1B C2 60.7(2) . . ?
C1 Ge1B C2 36.96(14) . . ?
C4 Ge1B C2 60.6(2) . . ?
C5 Ge1B C3 59.1(2) . . ?
C1 Ge1B C3 60.5(2) . . ?
C4 Ge1B C3 35.30(13) . . ?
C2 Ge1B C3 35.80(13) . . ?
C5 C1 C2 106.35(13) . . ?
C5 C1 C10 120.58(14) . . ?
C2 C1 C10 133.01(14) . . ?
C5 C1 Ge1B 71.0(3) . . ?
C2 C1 Ge1B 74.8(3) . . ?
C10 C1 Ge1B 121.0(3) . . ?
C5 C1 Ge1A 70.28(9) . . ?
C2 C1 Ge1A 70.22(8) . . ?
C10 C1 Ge1A 121.98(11) . . ?
C3 C2 C1 106.41(13) . . ?
C3 C2 C14 119.59(14) . . ?
C1 C2 C14 133.90(14) . . ?
C3 C2 Ge1A 70.27(9) . . ?
C1 C2 Ge1A 73.02(9) . . ?
C14 C2 Ge1A 123.88(11) . . ?
C3 C2 Ge1B 72.7(3) . . ?
C1 C2 Ge1B 68.2(3) . . ?
C14 C2 Ge1B 121.3(3) . . ?
C4 C3 C2 110.66(14) . . ?
C4 C3 Ge1A 73.12(9) . . ?
C2 C3 Ge1A 72.77(9) . . ?
C4 C3 Ge1B 71.4(3) . . ?
C2 C3 Ge1B 71.5(3) . . ?
C4 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
Ge1A C3 H3 124.6 . . ?
C3 C4 C5 105.84(13) . . ?
C3 C4 C6 126.94(14) . . ?
C5 C4 C6 127.15(14) . . ?
C3 C4 Ge1A 70.51(9) . . ?
C5 C4 Ge1A 71.68(9) . . ?
C6 C4 Ge1A 124.67(11) . . ?
C3 C4 Ge1B 73.3(3) . . ?
C5 C4 Ge1B 68.6(3) . . ?
C6 C4 Ge1B 120.6(3) . . ?
C4 C5 C1 110.72(14) . . ?
C4 C5 Ge1B 75.2(3) . . ?
C1 C5 Ge1B 71.6(3) . . ?
C4 C5 Ge1A 72.06(9) . . ?
C1 C5 Ge1A 73.42(9) . . ?
C4 C5 H5 124.6 . . ?
C1 C5 H5 124.6 . . ?
Ge1A C5 H5 124.6 . . ?
C4 C6 C9 111.00(14) . . ?
C4 C6 C8 111.24(13) . . ?
C9 C6 C8 109.15(15) . . ?
C4 C6 C7 106.97(14) . . ?
C9 C6 C7 108.89(16) . . ?
C8 C6 C7 109.53(16) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C12 110.53(15) . . ?
C13 C10 C1 110.81(14) . . ?
C12 C10 C1 112.48(14) . . ?
C13 C10 C11 107.43(15) . . ?
C12 C10 C11 105.75(14) . . ?
C1 C10 C11 109.60(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 C16 114.40(14) . . ?
C2 C14 C17 110.22(14) . . ?
C16 C14 C17 105.97(15) . . ?
C2 C14 C15 107.67(14) . . ?
C16 C14 C15 111.22(15) . . ?
C17 C14 C15 107.15(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl1A Ge2A Cl3A 93.71(2) . . ?
Cl1A Ge2A Cl2A 95.84(2) . . ?
Cl3A Ge2A Cl2A 96.24(2) . . ?
Cl2B Ge2B Cl1B 94.8(10) . . ?
Cl2B Ge2B Cl3B 95.4(10) . . ?
Cl1B Ge2B Cl3B 94.2(10) . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.068



